From ce7b25244323627fbd33e6fa82180cc5f77bde8f Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 13:29:47 -0700 Subject: [PATCH 01/45] in meson.build, ignore libm dependency on win --- meson.build | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/meson.build b/meson.build index e0d9659..5d51975 100644 --- a/meson.build +++ b/meson.build @@ -7,7 +7,11 @@ project('autogrid', 'cpp', cc = meson.get_compiler('cpp') # Dependencies -m_dep = cc.find_library('m', required: true) # Math library (libm) +if host_machine.system() == 'windows' + m_dep = [] # math functions are in the runtime +else + m_dep = cc.find_library('m', required: true) # Math library (libm) +endif openmp_dep = dependency('openmp', required: false) # OpenMP if available # Compiler flags From a1497f14d079dc76fcd8a1597701c1836b23fde3 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 13:37:39 -0700 Subject: [PATCH 02/45] replace paramdat2h.csh by python for windows compatibility --- ad4_shared/paramdat2h.csh | 32 -------------------------------- ad4_shared/paramdat2h.py | 20 ++++++++++++++++++++ meson.build | 12 +++++------- 3 files changed, 25 insertions(+), 39 deletions(-) delete mode 100644 ad4_shared/paramdat2h.csh create mode 100644 ad4_shared/paramdat2h.py diff --git a/ad4_shared/paramdat2h.csh b/ad4_shared/paramdat2h.csh deleted file mode 100644 index d84e4ca..0000000 --- a/ad4_shared/paramdat2h.csh +++ /dev/null @@ -1,32 +0,0 @@ -#!/bin/csh -f -# -# $Id: paramdat2h.csh,v 1.10 2011/03/08 04:18:37 mp Exp $ -# -# AutoDock -# -# Copyright (C) 1989-2007, Garrett M. Morris, David S. Goodsell, Ruth Huey, Arthur J. Olson, -# All Rights Reserved. -# -# AutoDock is a Trade Mark of The Scripps Research Institute. -# -# This program is free software; you can redistribute it and/or -# modify it under the terms of the GNU General Public License -# as published by the Free Software Foundation; either version 2 -# of the License, or (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program; if not, write to the Free Software -# Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. - -echo 'const char *param_string_4_0[MAX_LINES] = {' -egrep -v '^#|^$' $1 | sed 's/\(.*\)$/"\1\\n", /' -echo ' };' -echo 'const char *param_string_4_1[MAX_LINES] = {' -egrep -v '^#|^$' $2 | sed 's/\(.*\)$/"\1\\n", /' -echo ' };' -echo '// EOF' diff --git a/ad4_shared/paramdat2h.py b/ad4_shared/paramdat2h.py new file mode 100644 index 0000000..e3f6b7a --- /dev/null +++ b/ad4_shared/paramdat2h.py @@ -0,0 +1,20 @@ +#!/usr/bin/env python3 + +import sys + +if len(sys.argv) != 3: + print("Usage: python paramdat2h.py AD4_parameters.dat AD4.1_bound.dat", file=sys.stderr) + sys.exit(1) + +def format_param_file(filename, array_name): + print(f'const char *{array_name}[MAX_LINES] = {{') + with open(filename, 'r') as f: + for line in f: + line = line.strip() + if line and not line.startswith('#'): + print(f'"{line}\\n", ') + print('};') + +format_param_file(sys.argv[1], 'param_string_4_0') +format_param_file(sys.argv[2], 'param_string_4_1') +print('// EOF') diff --git a/meson.build b/meson.build index 5d51975..292e7fc 100644 --- a/meson.build +++ b/meson.build @@ -93,15 +93,13 @@ sources = files( # 'version.h' ) -csh_command = find_program('tcsh') +python = import('python').find_installation() -# Custom command to generate `default_parameters.h` gen_default_params = custom_target( - 'default_parameters.h', - output : ['default_parameters.h'], - command : [csh_command, - '../ad4_shared/paramdat2h.csh', '../ad4_shared/AD4_parameters.dat', '../ad4_shared/AD4.1_bound.dat'], - capture: true) + 'default_parameters.h', + output : ['default_parameters.h'], + command : [python, '../ad4_shared/paramdat2h.py', '../ad4_shared/AD4_parameters.dat', '../ad4_shared/AD4.1_bound.dat'], + capture: true) # Add generated header to the sources sources += gen_default_params From d315fdf068e7e46071225c335f3ef02a1bbc6ef1 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 13:40:59 -0700 Subject: [PATCH 03/45] revise compiler flags for windows --- meson.build | 26 ++++++++++++++++++-------- 1 file changed, 18 insertions(+), 8 deletions(-) diff --git a/meson.build b/meson.build index 292e7fc..d65ebb9 100644 --- a/meson.build +++ b/meson.build @@ -15,14 +15,24 @@ endif openmp_dep = dependency('openmp', required: false) # OpenMP if available # Compiler flags -common_flags = [ - '-Wall', # All warnings - '-O3', # Aggressive optimization - '-Wno-write-strings', # Compatibility with older compilers - '-DUSE_8A_NBCUTOFF', # Preprocessor defines - '-DUSE_DOUBLE', - '-DPACKAGE_BUGREPORT="autodock@scripps.edu"' # Replace with actual email -] +if cc.get_id() == 'msvc' + common_flags = [ + '/W3', # Equivalent to -Wall + '/O2', # Optimization + '/DWIN32', # Define WIN32 macro + '/DUSE_8A_NBCUTOFF', + '/DUSE_DOUBLE', + '/DPACKAGE_BUGREPORT="autodock@scripps.edu"' + ] +else + common_flags = [ + '-Wall', # All warnings + '-O3', # Aggressive optimization + '-Wno-write-strings', # Compatibility with older compilers + '-DUSE_8A_NBCUTOFF', # Preprocessor defines + '-DUSE_DOUBLE', + '-DPACKAGE_BUGREPORT="autodock@scripps.edu"' # Replace with actual email + ] if openmp_dep.found() common_flags += ['-fopenmp'] From 4487f45922cd5268d627db7dc3f19a3919788a76 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 13:42:32 -0700 Subject: [PATCH 04/45] add missing endif --- meson.build | 1 + 1 file changed, 1 insertion(+) diff --git a/meson.build b/meson.build index d65ebb9..90c0c06 100644 --- a/meson.build +++ b/meson.build @@ -33,6 +33,7 @@ else '-DUSE_DOUBLE', '-DPACKAGE_BUGREPORT="autodock@scripps.edu"' # Replace with actual email ] +endif if openmp_dep.found() common_flags += ['-fopenmp'] From d2c7642d6587f4122d4203a589cc1226a873e3d9 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 16:24:01 -0700 Subject: [PATCH 05/45] centralized win_compat.h patch --- ad4_shared/timesys.h | 2 +- ad4_shared/timesyshms.h | 2 +- ad4_shared/win_compat.h | 88 + main.cpp | 8 +- mainpost1.28.cpp | 3678 --------------------------------------- 5 files changed, 96 insertions(+), 3682 deletions(-) create mode 100644 ad4_shared/win_compat.h delete mode 100644 mainpost1.28.cpp diff --git a/ad4_shared/timesys.h b/ad4_shared/timesys.h index 6a468fd..9da9b6b 100644 --- a/ad4_shared/timesys.h +++ b/ad4_shared/timesys.h @@ -35,7 +35,7 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include #else #ifdef _WIN32 -#include "mingw_sys_times.h" +#include "win_compat.h" #else #include #endif diff --git a/ad4_shared/timesyshms.h b/ad4_shared/timesyshms.h index 14a1634..7c93e53 100644 --- a/ad4_shared/timesyshms.h +++ b/ad4_shared/timesyshms.h @@ -34,7 +34,7 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include #else #ifdef _WIN32 -#include "mingw_sys_times.h" +#include "win_compat.h" #else #include #endif diff --git a/ad4_shared/win_compat.h b/ad4_shared/win_compat.h new file mode 100644 index 0000000..93581ef --- /dev/null +++ b/ad4_shared/win_compat.h @@ -0,0 +1,88 @@ +#ifdef _WIN32 +#ifndef WIN_COMPAT_H +#define WIN_COMPAT_H + +#include +#include +#include +#include +#include +#include + +#define strcasecmp _stricmp +#define strdup _strdup +#define strncasecmp _strnicmp +#define getcwd _getcwd +#define chdir _chdir +#define access _access +#define unlink _unlink +#define isatty _isatty +#define fileno _fileno + +// timeval replacement +struct timeval { + long tv_sec; + long tv_usec; +}; + +inline int gettimeofday(struct timeval* tp, void*) { + FILETIME ft; + GetSystemTimeAsFileTime(&ft); + unsigned __int64 t = ((unsigned __int64)ft.dwHighDateTime << 32) + ft.dwLowDateTime; + t -= 116444736000000000ULL; + tp->tv_sec = (long)(t / 10000000ULL); + tp->tv_usec = (long)((t % 10000000ULL) / 10); + return 0; +} + +// tms & times() replacement +#include // for clock_t +#ifndef CLK_TCK +#define CLK_TCK CLOCKS_PER_SEC +#endif + +struct tms { + clock_t tms_utime; // user time + clock_t tms_stime; // system time + clock_t tms_cutime; // user time, children + clock_t tms_cstime; // system time, children +}; + +inline clock_t times(struct tms* buffer) { + FILETIME createTime, exitTime, kernelTime, userTime; + if (GetProcessTimes(GetCurrentProcess(), &createTime, &exitTime, &kernelTime, &userTime)) { + ULARGE_INTEGER u, k; + k.LowPart = kernelTime.dwLowDateTime; + k.HighPart = kernelTime.dwHighDateTime; + u.LowPart = userTime.dwLowDateTime; + u.HighPart = userTime.dwHighDateTime; + buffer->tms_utime = (clock_t)(u.QuadPart / 10000 / (1000 / CLK_TCK)); // Convert to ticks + buffer->tms_stime = (clock_t)(k.QuadPart / 10000 / (1000 / CLK_TCK)); + buffer->tms_cutime = 0; + buffer->tms_cstime = 0; + } else { + memset(buffer, 0, sizeof(*buffer)); + } + return clock(); // fallback for elapsed time +} + +#ifndef _SC_CLK_TCK +#define _SC_CLK_TCK 3 +#endif + +inline long sysconf(int name) { + if (name == _SC_CLK_TCK) { + return CLOCKS_PER_SEC; + } else { + return -1L; + } +} + +inline int gethostname(char *name, size_t len) { + DWORD dlen = static_cast(len); + return GetComputerNameA(name, &dlen) ? 0 : -1; +} + + +#endif // WIN_COMPAT_H +#endif // _WIN32 diff --git a/main.cpp b/main.cpp index fefd279..97bbab3 100644 --- a/main.cpp +++ b/main.cpp @@ -23,9 +23,13 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. */ - +#ifdef _WIN32 +#include +#else #include #include /* long sysconf(int name) */ +#endif + #include #include /* tolower,isascii,isdigit */ #ifdef NOTNEEDED @@ -45,7 +49,7 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include #ifndef HAVE_SYSCONF #ifdef _WIN32 -#include "mingw_sysconf.h" // for sysconf(_SC_CLK_TCK) and possibly gethostname +// #include "mingw_sysconf.h" // for sysconf(_SC_CLK_TCK) and possibly gethostname #endif #endif diff --git a/mainpost1.28.cpp b/mainpost1.28.cpp deleted file mode 100644 index 9aef710..0000000 --- a/mainpost1.28.cpp +++ /dev/null @@ -1,3678 +0,0 @@ -/* - - $Id: mainpost1.28.cpp,v 1.160 2021/04/04 18:10:56 mp Exp $ - - AutoGrid - -Copyright (C) 2009 The Scripps Research Institute. All rights reserved. - - AutoGrid is a Trade Mark of The Scripps Research Institute. - - This program is free software; you can redistribute it and/or - modify it under the terms of the GNU General Public License - as published by the Free Software Foundation; either version 2 - of the License, or (at your option) any later version. - - This program is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - GNU General Public License for more details. - - You should have received a copy of the GNU General Public License - along with this program; if not, write to the Free Software - Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. - - */ - -#include -#include /* long sysconf(int name) */ -#include -#include /* tolower,isascii,isdigit */ -#ifdef NOTNEEDED -#ifdef _WIN32 -#include -#include "util.h" -#endif -#endif - -#include -#include -#include -#include -#include -#include // for bzero() on Solaris -#include -#include -#ifndef HAVE_SYSCONF -#include "mingw_sysconf.h" // for sysconf(_SC_CLK_TCK) and possibly gethostname -#endif - -#include -#include -#include - - -/* the BOINC API header file */ -#ifdef BOINC - -#include "diagnostics.h" -#include "boinc_api.h" -#include "filesys.h" // boinc_fopen(), etc... */ - -#endif - -#include "autogrid.h" -#include "autoglobal.h" -#include "autocomm.h" -#include "bondmanager.h" -#include "constants.h" -#include "distdepdiel.h" -#include "memalloc.h" // malloc_t() and calloc_t() -#include "read_parameter_library.h" -#include "threadlog.h" -#include "timesys.h" -#include "timesyshms.h" - -// M Sanner 2015 add bhtree to speed up calculation using spatial hashing -#include "bhtree.h" - -extern Real idct; - -// round() is a C99 function and not universally available -// Required to round %.3f consistently on different platforms -#ifdef HAVE_ROUND -#define round3dp(x) ((round((x)*1000.0L))/1000.0L) -#else -#define round3dp(x) (( floor((x)*1000.0 + 0.5)) / 1000.0) -#endif - -// convenience macro for plural counts in log files: -#define plural(i) ( (i)==1?"":"s" ) -// convenience macro for string equality -#define streq(a,b) (strcmp((a),(b))==0) - -// macros and private functions for 3-D distance work: -#define xyzxyzdist(a,b) ( hypot( ((a)[X]-(b)[X]), hypot(((a)[Y]-(b)[Y]), ((a)[Z]-(b)[Z])))) -#define vect3len(a) ( hypot( (a)[X], hypot( (a)[Y], (a)[Z]))) -static double vect_sub_normalize ( double vresult[XYZ], double v1[XYZ], double v2[XYZ] ); -static double vect_normalize ( double v1[XYZ] ); - -// distance_gt: -// shortcut return TRUE if any X,Y,Z component > limit; else returns FALSE -// and sets dc[] to components a-b and d to actual distance. -// a, b, and dc are 3-element vectors (const a,b) ; limit and d are scalars. -// NOTE dc and d are correctly set ONLY if macro returns TRUE -// CAUTION limit must be positive or zero -#define distance_gt(a, b, limit, dc, d) (\ - (dc[X] = (a)[X] - (b)[X]) > (limit) || \ - dc[X] < -(limit) || \ - (dc[Y] = (a)[Y] - (b)[Y]) > (limit) || \ - dc[Y] < -(limit) || \ - (dc[Z] = (a)[Z] - (b)[Z]) > (limit) || \ - dc[Z] < -(limit) , ((d = vect3len(dc))>(limit))) - -// distance_le: -// shortcut return FALSE if any X,Y,Z component > limit; else returns TRUE -// and sets dc[] to components a-b and d to actual distance. -// a, b, and dc are 3-element vectors (const a,b); limit and d are scalars. -// NOTE dc and d are correctly set ONLY if macro returns TRUE -// CAUTION limit must be positive or zero -#define distance_le(a, b, limit, dc, d) (\ - (dc[X] = (a)[X] - (b)[X]) <= (limit) && \ - dc[X] >= -(limit) && \ - (dc[Y] = (a)[Y] - (b)[Y]) <= (limit) && \ - dc[Y] >= -(limit) && \ - (dc[Z] = (a)[Z] - (b)[Z]) <= (limit) && \ - dc[Z] >= -(limit) , ((d = vect3len(dc)) <=(limit))) - -// print_error() is used with error_level where -// error_level is defined in autogrid.h - -void print_error( FILE *logFile, int error_level, char *message) - // print an error or informational message to a file-pointer or - // standard error -{ - char output_message[LINE_LEN]; - char *tag; - - switch ( error_level ) { - case FATAL_ERROR: - tag = "ERROR"; - break; - case AG_ERROR: - case WARNING: - tag = "WARNING"; - break; - default: - case INFORMATION: - tag = "INFORMATION"; - break; - case SUGGESTION: - tag = "SUGGESTION"; - break; - } - - (void) snprintf( output_message, sizeof output_message, - "\n%s: %s: %s\n", programname, tag, message); - - // Records all messages in the logFile. - (void) fprintf( logFile, "%s\n", output_message); - fflush(logFile); - - // send only errors and fatal errors to stderr, not warnings - switch ( error_level ) { - case AG_ERROR: - case FATAL_ERROR: - (void) fprintf( stderr, "%s\n", output_message); - break; - } - - // If this is a fatal error, exit now. - if (error_level == FATAL_ERROR) { - (void) fprintf( logFile, "\n%s: Unsuccessful Completion.\n", programname); - exit( EXIT_FAILURE ); // POSIX, defined in stdlib.h (usually 1) - } -} - -/* fopen rewrite to either use BOINC api or normal system call */ -FILE *ad_fopen(const char *path, const char *mode, FILE *logFile) -{ - FILE *filep; -#ifdef BOINC - int rc; - char resolved_name[512]; - rc = boinc_resolve_filename(path, resolved_name, sizeof(resolved_name)); - if (rc){ - fprintf(stderr, "BOINC_ERROR: cannot open filename.%s\n",path); - boinc_finish(rc); /* back to BOINC core */ - } - // Then open the file with boinc_fopen() not just fopen() - filep = boinc_fopen(resolved_name, mode); -#else - filep = fopen(path,mode); -#endif - return filep; -} - -static int get_rec_index(const char key[]); -// to support use_vina_potential -static int get_map_index(const char key[]); - -#ifdef _OPENMP -/* M Pique */ -#include - // MAXTHREADS is max number of hardware threads to use for computation. -#define MAXTHREADS 32 -#else -#define omp_get_thread_num() (0) -#define omp_get_max_threads() (1) -#define MAXTHREADS 1 -#endif - -int main( int argc, char **argv ) - -/******************************************************************************/ -/* Name: main (executable's name is "autogrid4"). */ -/* Function: Calculation of interaction energy grids for Autodock. */ -/* Directional H_bonds from Goodford: */ -/* Distance dependent dielectric after Mehler and Solmajer. */ -/* Charge-based desolvation */ -/*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ -/* */ -/* Authors: Garrett Matthew Morris, Ruth Huey, David S. Goodsell */ -/* */ -/* The Scripps Research Institute */ -/* Department of Molecular Biology, MB5 */ -/* 10550 North Torrey Pines Road */ -/* La Jolla, CA 92037-1000. */ -/* */ -/* e-mail: garrett@scripps.edu */ -/* rhuey@scripps.edu */ -/* goodsell@scripps.edu */ -/* */ -/* Helpful suggestions and advice: */ -/* Arthur J. Olson */ -/* Bruce Duncan, Yng Chen, Michael Pique, Victoria Roberts */ -/* Lindy Lindstrom */ -/* */ -/* Date: 07/07/04 */ -/* */ -/* Inputs: Control file, receptor PDBQT file, parameter file */ -/* Returns: Atomic affinity, desolvation and electrostatic grid maps. */ -/* Globals: NDIEL, MAX_MAPS */ -/* increased from 8 to 16 6/4/2004 */ -/* */ -/* Modification Record */ -/* Date Inits Comments */ -/* 07/06/89 DSG FORTRAN implementation */ -/* 07/05/92 GMM C translation */ -/* 20/09/95 GMM/DSG AutoGrid3 */ -/* 07/07/04 DSG/RH AutoGrid4 */ -/******************************************************************************/ - -/* Note: 21/03/03 GMM note: ATOM_MAPS is no longer used here; was used for - * is_covalent and is_hbonder, but these are now folded into the MapObject - * and arrayed up to MAX_MAPS (currently). MAX_MAPS is always larger than - * ATOM_MAPS, so this is safe. */ - -{ -/* use vina potential function instead of autodock4 potential function for grid calculations */ -/* EXPERIMENTAL FUNCTION: NOT SUPPORTED */ -const int use_vina_potential = FALSE; - -/* for associative dictionary storing parameters by autogrid 'type' */ -/*see atom_parameter_manager.c */ -static ParameterEntry thisparm; -ParameterEntry * found_parm; -static char FN_parameter_library[MAX_CHARS]; // the AD4 parameters .dat file name -bool parameter_library_found = FALSE; - - - -/* LIGAND: - * maximum is MAX_MAPS (really ATOM_MAPS) */ -/*each type is now at most two characters plus '\0'*/ -char ligand_types[MAX_MAPS][3]; /* one entry for each atom map, so two for separate_desolvation_maps */ - -/*array of ptrs used to parse input line*/ -char * ligand_atom_types[MAX_MAPS]; - -/*malloc this after the number of receptor types is parsed*/ -static EnergyTables et; - - -/* the mapObject gridmap[] holds metadata about each map. - AutoGrid map working storage is in "energy", allocated later -*/ -typedef struct mapObject { - int atom_type; /*corresponds to receptor numbers????*/ - int map_index; - int is_covalent; - int is_hbonder; - FILE *map_fileptr; - char map_filename[MAX_CHARS]; - char type[3]; /*eg HD or OA or NA or N*/ - double energy_max; - double energy_min; - double *energy; // allocated n1[X]*n1[Y]*n1[Z]*sizeof(map element [double]) - double vol_probe; - double solpar_probe; - /*new 6/28*/ - double Rij; - double epsij; /* already weighted by coeff_vdW */ - hbond_type hbond; /*hbonding character: */ - double Rij_hb; - double epsij_hb; /* already weighted by coeff_hbond */ - /*per receptor type parameters, ordered as in receptor_types*/ - double cA[NUM_RECEPTOR_TYPES], cB[NUM_RECEPTOR_TYPES];/*coefficients if specified in gpf*/ - double nbp_r[NUM_RECEPTOR_TYPES]; /*radius of energy-well minimum*/ - double nbp_eps[NUM_RECEPTOR_TYPES];/*depth of energy-well minimum*/ - int xA[NUM_RECEPTOR_TYPES]; /*generally 12*/ - int xB[NUM_RECEPTOR_TYPES]; /*6 for non-hbonders 10 for h-bonders*/ - int hbonder[NUM_RECEPTOR_TYPES]; -} MapObject; - -MapObject *gridmap = NULL; /* was statically assigned MapObject gridmap[MAX_MAPS]; */ -// convenience macro for indexing into energy array -// Z varies slowest (plane), then Y (rows), then X fastest (columns) -// usage: gridmap[mapnum].energy[(mapindex(ix,iy,iz)] = value; -#define mapindex2(ix,iy) ( (ix) + ((iy)*n1[X]) ) -#define mapindex(ix,iy,iz) ( (ix) + n1[X] * ( (iy) + n1[Y] * (iz) ) ) - -// two kinds of "distance" grids, distinct from the affinity grids -static double *r_min; /* allocated full [z][y][x] for floating grid */ -static int *c_count; /* allocated full [z][y][x] for constriction grid */ - -/*variables for RECEPTOR:*/ -/*each type is now at most two characters, eg 'NA\0'*/ -/*NB: these are sparse arrays, some entries are not set */ -char receptor_types[NUM_RECEPTOR_TYPES][3]; -/* number of different receptor atom types declared on receptor_types line in GPF */ -int receptor_types_gpf_ct = 0; -int has_receptor_types_in_gpf = 0; -/* number of different receptor atom types actually found in receptor PDBQT */ -int receptor_types_ct = 0; -/* array of numbers of each type */ -/*NB: this is a sparse int array, some entries are 0*/ -int receptor_atom_type_count[NUM_RECEPTOR_TYPES]; -int lc; /* receptor pdbqt file line counter */ - -/*array of ptrs used to parse input line*/ -char * receptor_atom_types[NUM_RECEPTOR_TYPES]; - -// M Sanner 2015 BHTREE -const double BH_collision_dist=1.5; // supported only with USE_BHTREE so far, but defined here anyway for simplicity -#ifdef USE_BHTREE - BHtree *bht; - BHpoint **BHat; -// MP next is strictly for debug -//#define BH_collision_dist 3.0 -#define BH_cutoff_dist NBC - int *closeAtomsIndices[MAXTHREADS]; - float *closeAtomsDistances[MAXTHREADS]; -// M Sanner 2015 BHTREE END -#endif - -/* AG_MAX_ATOMS */ -/* changed these from "double" to "static" to reduce stack usage - MPique 2012 */ -static double charge[AG_MAX_ATOMS]; -static double vol[AG_MAX_ATOMS]; -static double solpar[AG_MAX_ATOMS]; -/*integers are simpler!*/ -static int atom_type[AG_MAX_ATOMS]; -static hbond_type hbond[AG_MAX_ATOMS]; -static bool disorder[AG_MAX_ATOMS]; -static char * hbtname[] = { "D0", "DS", "D1", "AS", "A1", "A2", "AD", "??" }; /* for table printouts only */ - -// two arrays added 2018-11 for tracking h-bond donor/acceptor neighborhoods -// TODO MP make these dynamic and allocated only if disorder_h flag is true -static int nbonds[AG_MAX_ATOMS]; -static int bonded[AG_MAX_ATOMS][AG_MAX_NBONDS]; - -static int rexp[AG_MAX_ATOMS]; -static double coord[AG_MAX_ATOMS][XYZ]; - -// two arrays that hold a 3-D vector for each atom (often empty): -static double rvector[AG_MAX_ATOMS][XYZ]; -static double rvector2[AG_MAX_ATOMS][XYZ]; - /* - (Comments by M Pique 2018-11-20 based on reading the existing code; - these document my reading of the code before some reorganization - to improve the disorder_h function): - - Setting of rvector and rvector2 (both are initally empty - all zeros; - results are always attempted to be normalized): - if an atom (ib) is near an atom (ia) of class: (4 cases) - 1. hbond[ia] == 2 ; D1 hydrogen bond donor (ia) - rvector[ia] is set to vector hydrogen donor TO - the other atom (ib) [i.e. ib-ia] - 2. hbond[ia] == 5 ; A2 oxygen (ia) - if the oxygen has zero bonds, a warning will be issued. - rvector[ia] and rvector2[ia] will remain empty. - if the oxygen has exactly one bond it is assumed to be a carbon (atom i1) - thus the O (ia) is a Carbonyl Oxygen O=C-X - rvector[ia] is set to vector C to O [i.e., O-C: ia-i1] - and a third atom X (i2), bonded to the carbon is found. - rvector2[ia] is set to the cross product i2-i1 and O=C rvector - (C=O cross C-X gives the lone pair plane normal). - if a third atom is not found, rvector2 will be empty. - if the oxygen has exactly two bonds (i1, i2) it is Hydroxyl or Ether Oxygen X1-O-X2 - The 'disorder_h' global boolean option controls the behavior. - if disorder_h and exactly one of (i1, i2) is hydrogen, atom (ib) is - set to the one that is carbon or arom_carbon (if it is). - rvector[ia] is set to the vector (ib) to O [ia-ib]; - rvector2[ia] will be empty. - else [i.e., if 'not disorder_h', or neither of (i1, i2) is hydrogen, - or i1 and i2 are the same type], - rvector2[ia] is set to the vector (i1)=(i2), the lone pair plane - rvector[ia] is set to vector from the oxygen to between the lone pairs - if the oxygen has three or more bonds, only the first two are considered - and a warning will be issued. - 3. hbond[ia] == 4 ; A1 directional nitrogen acceptor (ia) - if the nitrogen has zero bonds, a warning will be issued. - rvector[ia] and rvector2[ia] will remain empty. - if the nitrogen has one to three bonds - (Azide Nitrogen :N=C-X , X1-N=X2, or ...) - rvector[ia] := vector to N from mean_position(i1,i2,i3) - rvector2[ia] remains empty - if the nitrogen has four or more bonds, only the first three are considered - but no warning will be issued. - Otherwise rvector[ia] remains empty. - - Use of rvector, rvector2: for each grid point, for each atom ia - if disorder_h && disorder[ia] && atom_type[ia] == hydrogen, ignore (ia) completly - - For other atoms, set 'rdon','racc', 'Hramp' (for gridpoint) - based on atom (ia) class: - - 1. hbond[ia] == 2 ; D1 hydrogen bond donor (ia) - ia-th receptor atom = Hydrogen => receptor H-bond donor, OH or NH. - Uses dot product of rvector[ia] and rvector[closest hydrogen to grid point]. - Does not use rvector2 - 2. hbond[ia] == 4; A1, Directional N acceptor (ia) - Uses dot product of rvector[ia] and grid point-to-ia - Does not use rvector2 - 3. hbond[ia] == 5 ; A2, receptor H-bond acceptor, oxygen. - if not disorder[ia] uses dot product of rvector[ia] and rvector2[ia] - if disorder[ia] "cylindrically disordered hydroxyl", - Uses dot product of rvector[ia] and grid point-to-ia - Does not use rvector2 - After this point, rvector[ia] and rvector2[ia] are unused - - - At this grid point, for each map_index type - if gridmap[map_index].is_hbonder [.hbond>0: DS,D1,AS,A1,A2,AD] - "current map_index PROBE forms H-bonds" - sets 'rsph' based on atom ia type and map_index, range 0..1 - (4 cases, with disorder a subcase of 1.) - - 1. if gridmap[map_index].hbond=={3,5,6} [AS or A2 or AD] - && hbond[ia]=={1,2,6} [DS or D1 or AD] - "PROBE can be an H-BOND ACCEPTOR" - if disorder[ia] - gridmap.energy += ...[r-1.10][ hydrogen][map_index] * Hramp * - (racc + (1. - racc)*rsph) - else gridmap.energy += ...[r][atom_type[ia]][map_index] * Hramp * - (racc + (1. - racc)*rsph) - - 2. elseif gridmap[map_index].hbond=={4,6} [A1 or AD] - && hbond[ia]=={1,2,6} [DS or D1 or AD] - sets gridmap{min,max,flag} from 'racc,rsph', - not depending on disorder, - does not set gridmap.energy - - 3. elseif gridmap[map_index].hbond=={1,2,6} [DS or D1 or AD] - && hbond[ia]>2 [{3,4,5,6}: AS or A1 or A2 or AD] - "PROBE is H-BOND DONOR" - sets gridmap{min,max,flag} from 'rdon,rsph', - not depending on disorder, - does not set gridmap.energy - - 4. else - "hbonder PROBE-ia cannot form a H-bond" - sets gridmap.energy not depending on disorder. - - else [if not is_hbonder] - "PROBE does not form H-bonds" - sets gridmap.energy not depending on disorder (as in case 4. above) - */ - -static int hbond_12[AG_MAX_ATOMS], nhbond_12; // indices of hbond[ia]==1 or 2; count - - -/* receptor atom type number for autodock4 potential*/ -static int hydrogen, nonHB_hydrogen, carbon, arom_carbon, - oxygen, nitrogen, nonHB_nitrogen, sulphur, nonHB_sulphur, - bromine, chlorine, fluorine, iodine; - -/*canned ligand atom type number for vina_potential*/ -int map_hydrogen, map_carbon, map_arom_carbon, map_oxygen, map_nitrogen; -int map_nonHB_hydrogen, map_nonHB_nitrogen, map_sulphur, map_nonHB_sulphur; -int map_chlorine, map_bromine, map_fluorine, map_iodine; -/* XYZ */ -double cext[XYZ]; -double cgridmax[XYZ]; -double cgridmin[XYZ]; -double cmax[XYZ]; -double cmin[XYZ]; -double csum[XYZ]; -double cmean[XYZ]={0.,0.,0.}; /* receptor mean atom coords */ -double center[XYZ]; -double covpos[XYZ]={0.,0.,0.}; /* Cartesian-coordinate of covalent affinity well. */ -int nelements[XYZ]; -static int n1[XYZ]; /* nelements[i]+1: static to detect 'not set yet' */ -int ne[XYZ]; /* floor (nelements[i]/2) */ - -/* MAX_CHARS: made static so will have strlen == 0 if not set */ -static char AVS_fld_filename[MAX_CHARS]; -static char floating_grid_filename[MAX_CHARS]; -static char constriction_grid_filename[MAX_CHARS]; -static char host_name[MAX_CHARS]; -static char receptor_filename[MAX_CHARS]; -static char xyz_filename[MAX_CHARS]; - -/* LINE_LEN */ -char message[LINE_LEN]; -char line[LINE_LEN]; -char GPF_line[LINE_LEN]; -int length = LINE_LEN; - -/* NDIEL (old name MAX_DIST) for dielectric and desolvation interactions */ -/* NEINT - for vdW and Hb interactions */ -double energy_smooth[NEINT]; - -int nthreads=1; /* for OpenMP */ -int iz; /* plane-counter */ - -char atom_name[6]; -char token[LINE_LEN]; -////bool warned = false; -static const char xyz[] = "xyz"; // used to print headings - -static FILE *receptor_fileptr, - *AVS_fld_fileptr, - *xyz_fileptr, - *floating_grid_fileptr, - *constriction_grid_fileptr; - -/*for NEW3 desolvation terms*/ -double solpar_q = .01097; /*unweighted value restored 3:9:05 */ -/*double solpar_q = 0.0013383; =.01097 * 0.122*/ - -Linear_FE_Model AD4; // set in setup_parameter_library and read_parameter_library -double q_tot = 0.0; -double diel, invdielcal=0.;//expected never used if uninitialized -double PI_halved; -double q_max = -BIG, q_min = BIG; -double r_smooth = 0.5; //NEW ON BY DEFAULT Feb2012 -double spacing = 0.375; /* One quarter of a C-C bond length. */ -double covhalfwidth = 1.0; -double covbarrier = 1000.0; -const double ln_half = log(0.5); - -#ifndef PACKAGE_VERSION -static char * version_num = "4.2.7.x"; -#else -static char * version_num = PACKAGE_VERSION; -#endif - -const double factor=332.0L; /* Used to convert between calories and SI units */ - -/*int num_rec_types = 0;*/ - -float timeRemaining = 0.; - -int num_atom_types = 0; /* number of ligand atom types, from "ligand_types" keyword */ -int num_atom_maps = 0; /* number of ligand atom maps, from "ligand_types" keyword but larger if separate_desolvation_maps */ -int num_maps = 0; /* number of "map", "elecmap", or "dsolvmap" keywords handled so far */ -int elecPE = -1; /* index (num_maps value) for electrostatic map, if requested */ -int dsolvPE = -1; /* index (num_maps value) for desolvation map, if requested */ -bool separate_desolvation_maps = FALSE; /* write affinity and desolvation into successive maps instead of summing */ - -int num_distance_maps=0; // floating grid and/or constriction grid -bool floating_grid = FALSE; // Untested for a long time - M Pique 2015 -bool constriction_grid = FALSE; // Added July 2020 - M Pique -double constriction_distance_cutoff = 7.5; // change with constriction_distance_cutoff GPF statement - -bool dddiel = FALSE, disorder_h = FALSE; -bool map_receptor_interior = FALSE; // default with USE_BHTREE is to fast-skip over grid points within the receptor - // set the value to be reported in the atomic affinity maps for interior grid points -#define INTERIOR_VALUE 9999. -int fprintf_retval = 0; -int GPF_keyword = -1; -int indcom = 0; -int infld; -int nDone = 0; -int problem_wrt = FALSE; -//MP int xA, xB; - - -int outlev = LOGFORADT; - -#define INIT_NUM_GRID_PTS -1 -int num_grid_points_per_map = INIT_NUM_GRID_PTS; - -int num_receptor_atoms=0; -static long clktck = 0; - -Clock job_start; -Clock job_end; -struct tms tms_job_start; -struct tms tms_job_end; - - - -for (int i=0; i %s", GPF_line); - print_error( logFile, WARNING, "Unrecognized keyword in grid parameter file.\n" ); - continue; /* while fgets GPF_line... */ - - case GPF_NULL: - case GPF_COMMENT: - (void) fprintf( logFile, "GPF> %s", GPF_line); - break; - - default: - (void) fprintf( logFile, "GPF> %s", GPF_line); - indcom = strindex( GPF_line, "#"); - if (indcom != -1) { - GPF_line[ indcom ] = '\0'; /* Truncate str. at the comment */ - } - (void) fflush( logFile); - break; - - } /* first switch */ - -/******************************************************************************/ - - /* This second switch interprets the current GPF line. */ - - switch( GPF_keyword ) { - -/******************************************************************************/ - - case GPF_NULL: - case GPF_COMMENT: - break; - -/******************************************************************************/ - - case GPF_RECEPTOR: - /* read in the receptor filename */ - - (void) sscanf( GPF_line, "%*s %s", receptor_filename); - if ( 0==strlen(receptor_filename)) { - print_error( logFile, FATAL_ERROR, "No name specified for receptor filename"); - } - (void) fprintf( logFile, "\nReceptor Input File :\t%s\n\nReceptor Atom Type Assignments:\n\n", receptor_filename); - - /* try to open receptor file */ - if ( (receptor_fileptr = ad_fopen(receptor_filename, "r", logFile)) == NULL ) { - (void) snprintf( message, sizeof message, "can't find or open receptor PDBQT file \"%s\".\n", receptor_filename); - print_error( logFile, FATAL_ERROR, message ); - } - - /* start to read in the lines of the receptor file */ - num_receptor_atoms = 0; - lc = 0; /* receptor pdbqt file line counter */ - while ( (fgets(line, length, receptor_fileptr)) != NULL ) { - lc++; - if (equal(line, "ATOM ") || /* Amino Acid or DNA/RNA atoms */ - equal(line, "HETATM") || /* Non-standard heteroatoms */ - equal(line, "CHAR")) { /* Partial Atomic Charge - not a PDB record */ - /* Check that there aren't too many atoms... */ - if (num_receptor_atoms >= AG_MAX_ATOMS) { - (void) sprintf( message, "Too many atoms in receptor PDBQT file %s line %d;", receptor_filename, lc ); - print_error( logFile, AG_ERROR, message ); - (void) sprintf( message, "-- the maximum number of atoms, AG_MAX_ATOMS, allowed is %d.", AG_MAX_ATOMS ); - print_error( logFile, AG_ERROR, message ); - (void) sprintf( message, "Increase the value in the \"#define AG_MAX_ATOMS %d\" line", AG_MAX_ATOMS ); - print_error( logFile, SUGGESTION, message ); - print_error( logFile, SUGGESTION, "in the source file \"autogrid.h\", and re-compile AutoGrid." ); - (void) fflush( logFile); - // FATAL_ERROR will cause AutoGrid to exit... - print_error( logFile, FATAL_ERROR, "Sorry, AutoGrid cannot continue."); - } /* endif */ - /* Check that line is long enough */ - if (strlen(line) < 78) { - (void) sprintf( message, - "ATOM/HETATM line is too short in receptor PDBQT file %s line %d;", - receptor_filename, lc ); - print_error( logFile, FATAL_ERROR, message ); - } - - (void) strncpy( atom_name, &line[12], 4); - /* atom_name is declared as an array of 6 characters, - * the PDB atom name is 4 characters (C indices 0, 1, 2 and 3) - * but let's ensure that the fifth character (C index 4) - * is a null character, which terminates the string. */ - atom_name[4] = '\0'; - - /* Output the serial number of this atom... */ - if(outlev>=LOGRECREAD) - (void) fprintf( logFile, "Atom no. %2d, \"%s\"", num_receptor_atoms + 1, atom_name); - /* Read in this receptor atom's coordinates,partial charges, and - * solvation parameters in PDBQS format... */ - char field[10], field1[10], field2[10], field3[10]; - - (void) strncpy(field1, &line[30], 8); field[8] = '\0'; - (void) strncpy(field2, &line[38], 8); field[8] = '\0'; - (void) strncpy(field3, &line[46], 8); field[8] = '\0'; - if ( 3 != - sscanf(field1, "%lf", &coord[num_receptor_atoms][X]) + - sscanf(field2, "%lf", &coord[num_receptor_atoms][Y]) + - sscanf(field3, "%lf", &coord[num_receptor_atoms][Z]) ) { - (void) sprintf( message, "ATOM/HETATM line bad x,y,z in receptor PDBQT file %s line %d;", receptor_filename, lc); - print_error( logFile, FATAL_ERROR, message ); - } - - /* Output the coordinates of this atom... */ - if(outlev>=LOGRECREAD) - (void) fprintf( logFile, " at (%.3lf, %.3lf, %.3lf), ", - coord[num_receptor_atoms][X], coord[num_receptor_atoms][Y], coord[num_receptor_atoms][Z]); - - /*1:CHANGE HERE: need to set up vol and solpar*/ - (void) strncpy(field, &line[70], 6); field[6] = '\0'; - (void) sscanf(field, "%lf", &charge[num_receptor_atoms]); - //printf("new type is: %s\n", &line[77]); - (void) strncpy(field, &line[77], 2); field[2] = '\0'; - (void) sscanf(field, "%s", thisparm.autogrid_type); - found_parm = apm_find(thisparm.autogrid_type); - if ( found_parm != NULL ) { - //(void) fprintf ( logFile, "DEBUG: found_parm->rec_index = %d, ->xs_radius= %f", found_parm->rec_index, found_parm->xs_radius); - if ( found_parm->rec_index < 0 ) { - strcpy( receptor_types[ receptor_types_ct ], found_parm->autogrid_type ); - found_parm->rec_index = receptor_types_ct++; - //(void) fprintf ( logFile, "DEBUG: found_parm->rec_index => %d", found_parm->rec_index ); - } - atom_type[num_receptor_atoms] = found_parm->rec_index; - solpar[num_receptor_atoms] = found_parm->solpar; - vol[num_receptor_atoms] = found_parm->vol; - hbond[num_receptor_atoms] = found_parm->hbond; /*NON=0, DS,D1, AS, A1, A2, AD */ /* N3P: added AD*/ - // build list of "hbond" atoms to speed search M Pique Oct 2015 - if(hbond[num_receptor_atoms]==1 || hbond[num_receptor_atoms]==2) - hbond_12[nhbond_12++] = num_receptor_atoms; -#ifdef DEBUG - printf("%d:key=%s, type=%d,solpar=%f,vol=%f\n",num_receptor_atoms,thisparm.autogrid_type, atom_type[num_receptor_atoms],solpar[num_receptor_atoms],vol[num_receptor_atoms]); -#endif - ++receptor_atom_type_count[found_parm->rec_index]; - } else { - char message[1000]; - sprintf(message, - "\n\nreceptor file contains unknown type: '%s line %d'\nadd parameters for it to the parameter library first\n", - thisparm.autogrid_type, lc); - print_error(logFile, FATAL_ERROR, message); - } - - /* if from pdbqs: convert cal/molA**3 to kcal/molA**3 */ - /*solpar[num_receptor_atoms] *= 0.001;*/ - - q_max = max(q_max, charge[num_receptor_atoms]); - q_min = min(q_min, charge[num_receptor_atoms]); - - if (atom_name[0] == ' ') { - /* truncate the first character... */ - atom_name[0] = atom_name[1]; - atom_name[1] = atom_name[2]; - atom_name[2] = atom_name[3]; - atom_name[3] = '\0'; - } else if (isascii(atom_name[0])&& isdigit(atom_name[0]) && - atom_name[1] == 'H' ) { - /* Assume this is the 'mangled' name of a hydrogen atom, - * after the atom name has been changed from 'HD21' to '1HD2' - * for example. - * - * [0-9]H\(.\)\(.\) - * 0 1 2 3 - * : : : : - * V V V V - * tmp 0 1 2 - * tmp - * : - * V - * 0 1 2 3 - * : : : : - * V V V V - * H\(.\)\(.\)[0-9] - */ - char temp_char = atom_name[0]; - atom_name[0] = atom_name[1]; - atom_name[1] = atom_name[2]; - atom_name[2] = atom_name[3]; - atom_name[3] = temp_char; - } - - /* Tell the user what you thought this atom was... */ - if(outlev>=LOGRECREAD) - (void) fprintf( logFile, " was assigned atom type \"%s\" (rec_index= %d, atom_type= %d).\n", found_parm->autogrid_type, found_parm->rec_index, atom_type[num_receptor_atoms]); - - /* Count the number of each atom type */ - /*++receptor_atom_type_count[ atom_type[num_receptor_atoms] ];*/ - - /* Keep track of the extents of the receptor */ - for (int i = 0; i < XYZ; i++) { - cmax[i] = max(cmax[i], coord[num_receptor_atoms][i]); - cmin[i] = min(cmin[i], coord[num_receptor_atoms][i]); - csum[i] += coord[num_receptor_atoms][i]; - } - /* Total up the partial charges as we go... */ - q_tot += charge[num_receptor_atoms]; - - /* Increment the atom counter */ - num_receptor_atoms++; - - } /* endif */ - } /* endwhile */ - /* Finished reading in the lines of the receptor file */ - (void) fclose( receptor_fileptr); - if ( has_receptor_types_in_gpf == 1 ) { - // Check that the number of atom types found in the receptor PDBQT - // file match the number parsed in by the "receptor_types" command - // in the GPF; if they do not match, exit! - if ( receptor_types_ct != receptor_types_gpf_ct ) { - (void) sprintf( message, "The number of atom types found in the receptor PDBQT (%d) does not match the number specified by the \"receptor_types\" command (%d) in the GPF!\n\n", receptor_types_ct, receptor_types_gpf_ct ); - print_error( logFile, FATAL_ERROR, message ); - // FATAL_ERROR will cause AutoGrid to exit... - } - } - /* Update the total number of atoms in the receptor */ - (void) fprintf( logFile, "\nMaximum partial atomic charge found = %+.3lf e\n", q_max); - (void) fprintf( logFile, "Minimum partial atomic charge found = %+.3lf e\n\n", q_min); - (void) fflush( logFile); - /* Check there are partial charges... */ - if (q_max == 0. && q_min == 0.) { - (void) sprintf( message, "No partial atomic charges were found in the receptor PDBQT file %s!\n\n", receptor_filename ); - print_error( logFile, FATAL_ERROR, message ); - // FATAL_ERROR will cause AutoGrid to exit... - } /* if there are no charges EXIT*/ - - for (int ia = 0; ia < num_receptor_atoms; ia++) { - rexp[ia] = 0; - } - - (void) fprintf( logFile, "Atom\tAtom\tNumber of this Type\n"); - (void) fprintf( logFile, "Type\t ID \t in Receptor\n"); - (void) fprintf( logFile, "____\t____\t___________________\n"); - /*2. CHANGE HERE: need to count number of each receptor_type*/ - for (int ia = 0; ia < receptor_types_ct; ia++) { - //i = 0; - if(receptor_atom_type_count[ia]!=0){ - (void) fprintf( logFile, " %d\t %s\t\t%6d\n", (ia), receptor_types[ia], receptor_atom_type_count[ia]); - //i++; - }; - } - (void) fprintf( logFile, "\nTotal number of atoms :\t\t%d atoms \n", num_receptor_atoms); - (void) fprintf( logFile, "Total charge :\t\t\t%.2lf e\n", q_tot); - (void) fprintf( logFile, "\n\nReceptor coordinates fit within the following volume:\n\n"); - (void) fprintf( logFile, " _______(%.1lf, %.1lf, %.1lf)\n", cmax[X], cmax[Y], cmax[Z]); - (void) fprintf( logFile, " /| /|\n"); - (void) fprintf( logFile, " / | / |\n"); - (void) fprintf( logFile, " /______/ |\n"); - (void) fprintf( logFile, " | |___|__| Midpoint = (%.1lf, %.1lf, %.1lf)\n", (cmax[X] + cmin[X])/2., (cmax[Y] + cmin[Y])/2., (cmax[Z] + cmin[Z])/2.); - (void) fprintf( logFile, " | / | /\n"); - (void) fprintf( logFile, " | / | /\n"); - (void) fprintf( logFile, " |/_____|/\n"); - (void) fprintf( logFile, "(%.1lf, %.1lf, %.1lf) \n", cmin[X], cmin[Y], cmin[Z]); - (void) fprintf( logFile, "\nMaximum coordinates :\t\t(%.3lf, %.3lf, %.3lf)\n", cmax[X], cmax[Y], cmax[Z]); - (void) fprintf( logFile, "Minimum coordinates :\t\t(%.3lf, %.3lf, %.3lf)\n\n", cmin[X], cmin[Y], cmin[Z]); - (void) fprintf( logFile, "\n"); - cmean[0] = csum[0] / (double)num_receptor_atoms; - cmean[1] = csum[1] / (double)num_receptor_atoms; - cmean[2] = csum[2] / (double)num_receptor_atoms; - (void) fflush( logFile); - - break; - -/******************************************************************************/ - - case GPF_GRIDFLD: - (void) sscanf( GPF_line, "%*s %s", AVS_fld_filename); - if ( 0==strlen(AVS_fld_filename)) { - print_error( logFile, FATAL_ERROR, "No name specified for AVS_fld_filename"); - } - infld = strindex( AVS_fld_filename, ".fld"); - if (infld == -1) { - print_error( logFile, FATAL_ERROR, "Grid data file needs the extension \".fld\" for AVS input\n\n" ); - } else { - infld = strindex( AVS_fld_filename, "fld"); - (void) strcpy(xyz_filename, AVS_fld_filename); - xyz_filename[infld] = 'x'; - xyz_filename[infld + 1] = 'y'; - xyz_filename[infld + 2] = 'z'; - } - if ( (AVS_fld_fileptr = ad_fopen(AVS_fld_filename, "w", logFile)) == NULL ) { - (void) sprintf( message, "can't create grid dimensions data file %s\n", AVS_fld_filename); - print_error( logFile, FATAL_ERROR, message ); - } else { - (void) fprintf( logFile, "\nCreating (AVS-readable) grid maps file : %s\n", AVS_fld_filename); - } - if ( (xyz_fileptr = ad_fopen(xyz_filename, "w", logFile)) == NULL ) { - (void) sprintf( message, "can't create grid extrema data file %s\n", xyz_filename); - print_error( logFile, FATAL_ERROR, message ); - } else { - (void) fprintf( logFile, "\nCreating (AVS-readable) grid-coordinates extrema file : %s\n\n", xyz_filename); - } - (void) fflush( logFile); - break; - -/******************************************************************************/ - - case GPF_NPTS: - (void) sscanf( GPF_line, "%*s %d %d %d", &nelements[X], &nelements[Y], &nelements[Z]); - for (int i = 0; i < XYZ; i++) { - nelements[i] = check_size(nelements[i], xyz[i], logFile); // will be even: 0,2,4, etc: - ne[i] = nelements[i] / 2; // how many non-zero indices in each of positive and negative - n1[i] = nelements[i] + 1; // true size of array - odd number - // example: user specifies 'npts 8'. check_size will return nelements=8. - // ne will be 4 - // n1 will be 9 - // the first element in the map will be -3 units below the origin. - // example: user specifies 'npts 1'. check_size will return nelements=0. - // ne will be 0 - // n1 will be 1 - // the first element in the map will be 0 units below the origin. - } - (void) fprintf( logFile, "\n"); - (void) fprintf( logFile, "Number of grid points in x-direction:\t%d\n", n1[X]); - (void) fprintf( logFile, "Number of grid points in y-direction:\t%d\n", n1[Y]); - (void) fprintf( logFile, "Number of grid points in z-direction:\t%d\n", n1[Z]); - (void) fprintf( logFile, "\n"); - num_grid_points_per_map = n1[X] * n1[Y] * n1[Z]; - (void) fflush( logFile); - break; - -/******************************************************************************/ - - case GPF_SPACING: - (void) sscanf( GPF_line, "%*s %lf", &spacing); - (void) fprintf( logFile, "Grid Spacing :\t\t\t%.3lf Angstrom\n", spacing); - (void) fprintf( logFile, "\n"); - break; - -/******************************************************************************/ - - case GPF_GRIDCENTER: - if ( AVS_fld_fileptr == NULL || xyz_fileptr == NULL ) { - print_error( logFile, FATAL_ERROR, - "You need to set the \"gridfld\" file before setting the grid center\".\n" ); - } - - (void) sscanf( GPF_line, "%*s %s", token); - if (equal( token, "auto")) { - for (int i = 0; i < XYZ; i++) { - center[i] = cmean[i]; - } - (void) fprintf( logFile, "Grid maps will be centered on the center of mass.\n"); - (void) fprintf( logFile, "Coordinates of center of mass : (%.3lf, %.3lf, %.3lf)\n", center[X], center[Y], center[Z]); - } else { - (void) sscanf( GPF_line, "%*s %lf %lf %lf", ¢er[X], ¢er[Y], ¢er[Z]); - (void) fprintf( logFile, "\nGrid maps will be centered on user-defined coordinates:\n\n\t\t(%.3lf, %.3lf, %.3lf)\n", center[X], center[Y], center[Z]); - } - /* centering stuff... */ - for (int ia = 0; ia < num_receptor_atoms; ia++) { - for (int i = 0; i < XYZ; i++) { - coord[ia][i] -= center[i]; /* transform to center of gridmaps */ - } - } - for (int i = 0; i < XYZ; i++) { - cext[i] = spacing * (double)ne[i]; - cgridmax[i] = center[i] + cext[i]; - cgridmin[i] = center[i] - cext[i]; - } - (void) fprintf( logFile, "\nGrid maps will cover the following volume:\n\n"); - (void) fprintf( logFile, " _______(%.1lf, %.1lf, %.1lf)\n", cgridmax[X], cgridmax[Y], cgridmax[Z]); - (void) fprintf( logFile, " /| /|\n"); - (void) fprintf( logFile, " / | / |\n"); - (void) fprintf( logFile, " /______/ |\n"); - (void) fprintf( logFile, " | |___|__| Midpoint = (%.1lf, %.1lf, %.1lf)\n", center[X], center[Y], center[Z]); - (void) fprintf( logFile, " | / | /\n"); - (void) fprintf( logFile, " | / | /\n"); - (void) fprintf( logFile, " |/_____|/\n"); - (void) fprintf( logFile, "(%.1lf, %.1lf, %.1lf) \n\n", cgridmin[X], cgridmin[Y], cgridmin[Z]); - for (int i = 0; i < XYZ; i++) { - (void) fprintf( logFile, "Grid map %c-dimension :\t\t%.1lf Angstroms\n", xyz[i], 2.*cext[i]); - } - (void) fprintf( logFile, "\nMaximum coordinates :\t\t(%.3lf, %.3lf, %.3lf)\n", cgridmax[X], cgridmax[Y], cgridmax[Z]); - (void) fprintf( logFile, "Minimum coordinates :\t\t(%.3lf, %.3lf, %.3lf)\n\n", cgridmin[X], cgridmin[Y], cgridmin[Z]); - for (int i = 0; i < XYZ; i++) { - (void) fprintf(xyz_fileptr, "%.3lf %.3lf\n", cgridmin[i], cgridmax[i]); - } - (void) fclose(xyz_fileptr); - xyz_fileptr = NULL; - (void) fflush( logFile); - break; - -/******************************************************************************/ - - case GPF_LIGAND_TYPES: - // Read in the list of atom types in the ligand. - // GPF_line e.g.: "ligand_types N O A C HH NH" - if ( n1[X] == 0 ) { - print_error( logFile, FATAL_ERROR, - "You need to set the \"npts\" before setting the ligand types\".\n" ); - } - num_atom_types = parsetypes(GPF_line, ligand_atom_types, MAX_ATOM_TYPES); - /* if separate_desolvation_maps is on, each non-covalent type becomes two maps */ - for (int i=0; i'%s' vdW/Hb/cov\n",i, ligand_atom_types[i], ligand_types[num_atom_maps]); -#endif - num_atom_maps++; - if ((!streq(ligand_atom_types[i],"Z")) /* if not covalent */ - && separate_desolvation_maps) { - strcpy(ligand_types[num_atom_maps], ligand_atom_types[i]); -#ifdef DEBUGSDM - (void) fprintf(logFile, "%d '%s' ->'%s' desolv\n",i, ligand_atom_types[i], ligand_types[num_atom_maps]); -#endif - num_atom_maps++; - } - } - // MPique note: the rest of this block should be moved to - // after the whole GPF is read; this would remove the need for this - // keyword to be present if there are no ligand atom maps requested - for (int i=0; imap_index = i; -#ifdef DEBUG - (void) fprintf(logFile, "found ligand type: %-6s%2d\n", - found_parm->autogrid_type, - found_parm->map_index ); -#endif - } - else { - // return error here - char message[1000]; - (void) sprintf( message, "unknown ligand atom type %s\nadd parameters for it to the parameter library first!\n", ligand_types[i]); - print_error(logFile, FATAL_ERROR, message); - } - }; - - /* num_maps is the number of maps to be created: - * the number of ligand atom types, including covalent pseudo-type, - * with two maps for each non-covalent type if 'separate_desolvation_maps' is on, - * plus (optionally) 1 for the electrostatic map - * plus (optionally) 1 for the desolvation map. - * Does not count the (optional) floating grid map. - * Does not count the (optional) constriction grid map. - * AutoDock can only read in MAX_MAPS maps, which must include - * the ligand atom maps and electrostatic, desolvation, floating grid, and constriction maps */ - - /* Check to see if there is enough memory to store these map objects */ - gridmap = (MapObject *)calloc(sizeof(MapObject), num_atom_maps+2); - - if ( gridmap == NULL ) { - (void) sprintf( message, "Too many ligand atom types; there is not enough memory to create these maps. Try using fewer atom types than %d.\n", num_atom_maps); - print_error( logFile, FATAL_ERROR, message); - } - else fprintf(logFile, "Allocated space for %d gridmap objects\n", - num_atom_maps+2); - - - nthreads = min(MAXTHREADS, min(n1[Z], omp_get_max_threads())); -#ifdef _OPENMP - // make sure no more theads are used than we have allocated storage for: - omp_set_num_threads (nthreads); -#endif - fprintf(logFile, "%d CPU thread%s will be used for calculation\n", - nthreads, plural(nthreads)); - - // Initialize the gridmap MapObject: the floating grid does not need one - // but the electrostatic, desolvation, and (if any) covalent map(s) do. - // (The "energy" is working storage for each map - an XYZ box) - for (int i=0; iLOGRUNV) fprintf(logFile, "Allocated map[%2d].energy x,y,z=[%3d, %3d, %3d] doubles\n", i, n1[X],n1[Y],n1[Z]); - } // i - - - if (num_grid_points_per_map == INIT_NUM_GRID_PTS) { - print_error( logFile, FATAL_ERROR, "You need to set the number of grid points using \"npts\" before setting the ligand atom types, using \"ligand_types\".\n" ); - } - - for (int i = 0; i < num_atom_maps; i++) { - gridmap[i].is_covalent = FALSE; - gridmap[i].is_hbonder = FALSE; - gridmap[i].map_index = i; - strcpy(gridmap[i].type, ligand_types[i]); /*eg HD or OA or NA or N*/ - found_parm = apm_find(ligand_types[i]); - if (strcmp(ligand_types[i],"Z")==0){ - fprintf(logFile, "Found covalent map atomtype\n"); - gridmap[i].is_covalent = TRUE;} - gridmap[i].atom_type = found_parm->map_index; - gridmap[i].solpar_probe = found_parm->solpar; - gridmap[i].vol_probe = found_parm->vol; - gridmap[i].Rij = found_parm->Rij; - gridmap[i].epsij = found_parm->epsij_unweighted * AD4.coeff_vdW; // not already weighted by coeff_vdW, see read_parameter_library.cc - //gridmap[i].epsij = found_parm->epsij; // already weighted by coeff_vdW, see read_parameter_library.cc - gridmap[i].hbond = found_parm->hbond; - gridmap[i].Rij_hb = found_parm->Rij_hb; - gridmap[i].epsij_hb = found_parm->epsij_hb_unweighted * AD4.coeff_hbond; // not already weighted by coeff_hbond, see read_parameter_library.cc - //gridmap[i].epsij_hb = found_parm->epsij_hb; // already weighted by coeff_hbond, see read_parameter_library.cc - if (gridmap[i].hbond>0){ //enum: NON,DS,D1,AS,A1,A2,AD /* N3P added AD type*/ - gridmap[i].is_hbonder=TRUE;} - -#ifdef DEBUG - (void) fprintf(logFile, " setting ij parms for map %d \n",i); - (void) fprintf(logFile, "for gridmap[%d], type->%s,Rij->%6.4f, epsij->%6.4f, hbond->%d\n",i,found_parm->autogrid_type, gridmap[i].Rij, gridmap[i].epsij,gridmap[i].hbond); -#endif - for (int j=0; jRij)/2.; // arithmetic mean - gridmap[i].nbp_eps[j] = sqrt(gridmap[i].epsij * found_parm->epsij_unweighted * AD4.coeff_vdW); // geometric mean - gridmap[i].xA[j] = 12; - /*setup hbond dependent stuff*/ - gridmap[i].xB[j] = 6; - gridmap[i].hbonder[j] = 0; - if ( ((int)(gridmap[i].hbond)>2 || (int)(gridmap[i].hbond==6) )&& - ((int)found_parm->hbond==1||(int)found_parm->hbond==2||(int)found_parm->hbond==6)){ /*AS,A1,A2, AD map vs DS,D1,AD probe N3P modified */ - gridmap[i].xB[j] = 10; - gridmap[i].hbonder[j] = 1; - gridmap[i].is_hbonder = TRUE; - /*Rij and epsij for this hb interaction in - * parm_data.dat file as Rii and epsii for heavy atom - * hb factors*/ - gridmap[i].nbp_r[j] = gridmap[i].Rij_hb; - gridmap[i].nbp_eps[j] = gridmap[i].epsij_hb; // already weighted by coeff_hbond - -#ifdef DEBUG - (void) fprintf(logFile, "set %d-%d hb eps to %6.4f*%6.4f=%6.4f\n",i,j,gridmap[i].epsij_hb,found_parm->epsij_hb, gridmap[i].nbp_eps[j]); -#endif - } else if ( ( (int)gridmap[i].hbond==1||(int)gridmap[i].hbond==2||(int)gridmap[i].hbond==6) && - (((int)found_parm->hbond>2))) { /*DS,D1,AS map vs AS,A1,A2,AS probe N3P: modified*/ - gridmap[i].xB[j] = 10; - gridmap[i].hbonder[j] = 1; - gridmap[i].is_hbonder = TRUE; - /*Rij and epsij for this hb interaction in - * parm_data.dat file as Rii and epsii for heavy atom - * hb factors*/ - gridmap[i].nbp_r[j] = found_parm->Rij_hb; - gridmap[i].nbp_eps[j] = found_parm->epsij_hb_unweighted * AD4.coeff_hbond; - -#ifdef DEBUG - (void) fprintf(logFile, "2: set %d-%d hb eps to %6.4f*%6.4f=%6.4f\n",i,j,gridmap[i].epsij_hb,found_parm->epsij_hb, gridmap[i].nbp_eps[j]); -#endif - } -#ifdef DEBUG - (void) fprintf(logFile, "vs receptor_type[%d]:type->%s, hbond->%d ",j,found_parm->autogrid_type, (int)found_parm->hbond); - (void) fprintf(logFile, "nbp_r->%6.4f, nbp_eps->%6.4f,xB=%d,hbonder=%d\n",gridmap[i].nbp_r[j], gridmap[i].nbp_eps[j],gridmap[i].xB[j], gridmap[i].hbonder[j]); -#endif - } /*initialize energy parms for each possible receptor type*/ - } /*for each map*/ - if(num_atom_maps>0) - (void) fprintf( logFile, "\nAtom type names for ligand atom types 1-%d used for ligand-atom affinity grid maps:\n\n", num_atom_maps); - for (int i = 0; i < num_atom_maps; i++) { - (void) fprintf( logFile, "\t\t\tAtom type number %d corresponds to atom type name \"%s\".\n", gridmap[i].map_index+1, gridmap[i].type); - if (gridmap[i].is_covalent == TRUE) { - (void) fprintf( logFile, "\nAtom type number %d will be used to calculate a covalent affinity grid map\n\n", i + 1); - } - } - // at this point set up map_hydrogen, map_carbon, map_oxygen and map_nitrogen etc for vina potential - map_hydrogen = get_map_index("HD"); - map_nonHB_hydrogen = get_map_index("H"); - map_carbon = get_map_index("C"); - map_arom_carbon = get_map_index("A"); - map_oxygen = get_map_index("OA"); - map_nitrogen = get_map_index("NA"); - map_nonHB_nitrogen = get_map_index("N"); - map_sulphur = get_map_index("SA"); - map_nonHB_sulphur = get_map_index("S"); - map_fluorine = get_map_index("F"); - map_bromine = get_map_index("Br"); - map_chlorine = get_map_index("Cl"); - map_iodine = get_map_index("I"); - (void) fprintf( logFile, "\n\n"); - break; - -/******************************************************************************/ - - case GPF_RECEPTOR_TYPES: - // Read in the list of atom types in the receptor. - // GPF_line e.g.: "receptor_types N O A C HH NH" - // - // NOTE: This line is not guaranteed to match the actual - // atom types present in the receptor PDBQT file - // specified by the "receptor" command. - receptor_types_ct = parsetypes(GPF_line, receptor_atom_types, MAX_ATOM_TYPES); - receptor_types_gpf_ct = receptor_types_ct; - has_receptor_types_in_gpf = 1; -#ifdef DEBUG - printf("receptor_types_gpf_ct=%d\n",receptor_types_gpf_ct); - printf("receptor_types_ct=%d\n",receptor_types_ct); -#endif - for (int i=0; i%s\n",i, receptor_atom_types[i], receptor_types[i]); -#endif - } - for (int i=0; irec_index = i; - } else { - (void) sprintf( message, "Unknown receptor type: \"%s\"\n -- Add parameters for it to the parameter library first!\n", receptor_atom_types[i]); - print_error( logFile, FATAL_ERROR, message ); - } - } - // at this point set up hydrogen, carbon, oxygen and nitrogen - hydrogen = get_rec_index("HD"); - nonHB_hydrogen = get_rec_index("H"); - carbon = get_rec_index("C"); - arom_carbon = get_rec_index("A"); - oxygen = get_rec_index("OA"); - nitrogen = get_rec_index("NA"); - nonHB_nitrogen = get_rec_index("N"); - sulphur = get_rec_index("SA"); - nonHB_sulphur = get_rec_index("S"); - bromine = get_rec_index("Br"); - chlorine = get_rec_index("Cl"); - fluorine = get_rec_index("Fl"); - iodine = get_rec_index("I"); -#ifdef DEBUG - printf("assigned receptor types:arom_carbon->%d, hydrogen->%d,nonHB_hydrogen->%d, carbon->%d, oxygen->%d, nitrogen->%d\n, nonHB_nitrogen->%d, sulphur->%d, nonHB_sulphur->%d\n",arom_carbon,hydrogen, nonHB_hydrogen, carbon,oxygen, nitrogen, nonHB_nitrogen, sulphur, nonHB_sulphur); -#endif - break; - -/******************************************************************************/ - - case GPF_SOL_PAR: //THIS IS OBSOLETE!!! - /* - ** Read volume and solvation parameter for probe: - */ - double temp_vol, temp_solpar; - (void) sscanf( GPF_line, "%*s %s %lf %lf", thisparm.autogrid_type, &temp_vol, &temp_solpar ); - found_parm = apm_find(thisparm.autogrid_type); - if (found_parm != NULL) { - found_parm->vol = temp_vol; - found_parm->solpar = temp_solpar; - int mapi = found_parm->map_index; - if (mapi>=0){ - /*DON'T!!!*/ - /*convert cal/molA^3 to kcal/molA^3 */ - /*gridmap[mapi].solpar_probe = temp_solpar * 0.001;*/ - gridmap[mapi].solpar_probe = temp_solpar ; - (void) fprintf( logFile, "\nProbe %s solvation parameters: \n\n\tatomic fragmental volume: %.2f A^3\n\tatomic solvation parameter: %.4f cal/mol A^3\n\n", found_parm->autogrid_type, found_parm->vol,found_parm->solpar); - } - } else { - (void) fprintf( logFile, "%s key not found\n", thisparm.autogrid_type); - }; - break; /* end solvation parameter */ - -/******************************************************************************/ - - /*case GPF_CONSTANT:*/ - /*break;*/ - -/******************************************************************************/ -/******************************************************************************/ - - case GPF_USE_VINA_POTENTIAL: - //use_vina_potential = TRUE; - (void) fprintf( logFile, "\n Using Vina potential for calculation.\n\n"); - print_error( logFile, FATAL_ERROR, "Vina potential not implemented" ); - break; - -/******************************************************************************/ - - - case GPF_MAP: - /* */ - /* The variable "num_maps" is the 0-based index of the ligand atom type - * we are calculating a map for. - * If the "types" line was C N O S H, there would be 5 ligand atom maps to calculate, - * num_maps will increment - * each time there is a "map" keyword in the GPF has been processed. The value of - * num_maps should therefore go from 1 to 5 after each "map" keyword. - * In this example, num_atom_maps would be 5, - * so if num_maps is > 4, there is something wrong in the number of - * "map" keywords. */ - if (num_maps > num_atom_maps + ((elecPE>-1)?1:0) + ((dsolvPE>-1)?1:0)) { - (void) sprintf(message, "Too many \"map\" keywords (%d); the \"ligand_types\" command declares only %d atom types.\nRemove a \"map\" keyword from the GPF.\n", num_maps, num_atom_maps); - print_error( logFile, FATAL_ERROR, message ); - } - /* Read in the filename for this grid map */ /* GPF_MAP */ - (void) sscanf( GPF_line, "%*s %s", gridmap[num_maps].map_filename); - if ( 0==strlen(gridmap[num_maps].map_filename)) { - print_error( logFile, FATAL_ERROR, "No name specified for map file"); - } - if ( (gridmap[num_maps].map_fileptr = ad_fopen( gridmap[num_maps].map_filename, "w", logFile)) == NULL ) { - (void) sprintf( message, "Cannot open grid map \"%s\" for writing.", gridmap[num_maps].map_filename); - print_error( logFile, FATAL_ERROR, message ); - } - (void) fprintf( logFile, "\nOutput Grid Map %d: %s\n\n", (num_maps + 1), gridmap[num_maps].map_filename); - num_maps++; - - break; - -/******************************************************************************/ - case GPF_ELECMAP: - if(elecPE>=0) { - print_error( logFile, FATAL_ERROR, "Duplicate \"elecmap\" request"); - } - if(num_maps=0) { - print_error( logFile, FATAL_ERROR, "Duplicate \"dsolvmap\" request"); - } - if(num_maps \n"); - (void) fprintf( logFile, "\nCovalent well's half-width in Angstroms: %8.3f\n", covhalfwidth); - (void) fprintf( logFile, "\nCovalent barrier energy in kcal/mol: %8.3f\n", covbarrier); - (void) fprintf( logFile, "\nCovalent attachment point will be positioned at: (%8.3f, %8.3f, %8.3f)\n\n", covpos[X], covpos[Y], covpos[Z]); - for (int i = 0; i < XYZ; i++) { - /* center covpos in the grid maps frame of reference, */ - covpos[i] -= center[i]; - } - break; - -/******************************************************************************/ - - case GPF_DISORDER: - disorder_h = TRUE; - (void) fprintf( logFile, "\nHydroxyls will be disordered \n\n"); - break; - -/******************************************************************************/ - - case GPF_SMOOTH: - (void) sscanf( GPF_line, "%*s %lf", &r_smooth); - (void) fprintf( logFile, "\nPotentials will be smoothed by: %.3lf Angstrom\n\n", r_smooth); - break; - -/******************************************************************************/ - - case GPF_CONSTRICTION_DISTANCE_CUTOFF: - (void) sscanf( GPF_line, "%*s %lf", &constriction_distance_cutoff); - (void) fprintf( logFile, "\nConstriction map distance cutoff will be %.3lf Angstrom\n\n", constriction_distance_cutoff); - break; - -/******************************************************************************/ - - case GPF_SEPARATE_DESOLVATION_MAPS: - if (num_atom_maps>0) { - print_error( logFile, FATAL_ERROR, "\"separate_desolvation_maps\" must be specified before \"ligand_types\""); - } - separate_desolvation_maps=TRUE; - (void) fprintf( logFile, - "\nTwo maps will be created for each non-covalent ligand atom type: vdW/Hb and charge-independent desolvation\n"); - break; - -/******************************************************************************/ - - case GPF_OUTLEV: - (void) sscanf( GPF_line, "%*s %d", &outlev); - (void) fprintf( logFile, "\nOutput level: %d\n\n", outlev); - break; - -/******************************************************************************/ - - case GPF_QASP: - (void) sscanf( GPF_line, "%*s %lf", &solpar_q); - (void) fprintf( logFile, "\nCharge component of the atomic solvation parameter: %.3lf\n\n", solpar_q); - /* Typical value of solpar_q is 0.001118 */ - break; - -/******************************************************************************/ - case GPF_DIEL: - (void) sscanf( GPF_line, "%*s %lf", &diel); - if (diel < 0.) { - /* negative... */ - dddiel = TRUE; - /* calculate ddd of Mehler & Solmajer */ - (void) fprintf( logFile, "\nUsing *distance-dependent* dielectric function of Mehler and Solmajer, Prot.Eng.4, 903-910.\n\n"); - et.epsilon_fn[0] = 1.0; - for (int indx_r = 1; indx_r < NDIEL; indx_r++) { - et.epsilon_fn[indx_r] = calc_ddd_Mehler_Solmajer( angstrom(indx_r), APPROX_ZERO ); - } - if(outlev>=LOGETABLES) - (void) fprintf( logFile, " d Dielectric\n ___ __________\n"); - for (int i = 0; i <= min(500,NDIEL); i += 10) { - if(outlev>=LOGETABLES) - (void) fprintf( logFile, "%4.1lf%9.2lf\n", angstrom(i), et.epsilon_fn[i]); - } - if(outlev>=LOGETABLES) (void) fprintf( logFile, "\n"); - /* convert epsilon to factor / epsilon */ - for (int i = 0; i < NDIEL; i++) { - et.r_epsilon_fn[i] = factor/et.epsilon_fn[i]; - } - - } else { - /* positive or zero... */ - dddiel = FALSE; - if (diel <= APPROX_ZERO) { - diel = 40.; - } - (void) fprintf( logFile, "Using a *constant* dielectric of: %.2f\n", diel); - invdielcal = factor / diel; - } - break; - -/******************************************************************************/ - case GPF_MAP_RECEPTOR_INTERIOR: - strcpy(token,"true"); // default if missing - (void) sscanf( GPF_line, "%*s %s", token); - if (0==strcasecmp(token, "true") || 0==strcasecmp(token, "on")) { - map_receptor_interior = TRUE; - (void) fprintf( logFile, - "Mapping receptor interior instead of reporting collision if nearer than %.2f to any atom.", BH_collision_dist); - } - else { -#ifdef USE_BHTREE - map_receptor_interior = FALSE; - (void) fprintf( logFile, - "Reporting collision if nearer than %.2f to any atom.", BH_collision_dist); -#else - print_error( logFile, FATAL_ERROR, "'map_receptor_interior off' is supported only with USE_BHTREE."); -#endif - } - break; - -/******************************************************************************/ - - case GPF_FMAP: - if (floating_grid) print_error( logFile, FATAL_ERROR, "Muliple requests for floating map are not allowed."); - (void) sscanf( GPF_line, "%*s %s", floating_grid_filename); - if ( 0==strlen(floating_grid_filename)) { - print_error( logFile, FATAL_ERROR, "No name specified for floating map"); - } - if ( (floating_grid_fileptr = ad_fopen( floating_grid_filename, "w", logFile)) == NULL) { - (void) sprintf( message, "can't open file \"%s\" for writing floating map.\n", floating_grid_filename); - print_error( logFile, FATAL_ERROR, message ); - } - (void) fprintf( logFile, "\nFloating Grid file name = %s\n", floating_grid_filename); - /* do NOT increment num_maps because (for unclear reasons) this grid isn't counted - MPique */ - floating_grid = TRUE; - num_distance_maps++; - break; - -/******************************************************************************/ - - case GPF_CMAP: - if (constriction_grid) print_error( logFile, FATAL_ERROR, "Muliple requests for constriction map are not allowed."); - (void) sscanf( GPF_line, "%*s %s", constriction_grid_filename); - if ( 0==strlen(constriction_grid_filename)) { - print_error( logFile, FATAL_ERROR, "No name specified for constriction map"); - } - if ( (constriction_grid_fileptr = ad_fopen( constriction_grid_filename, "w", logFile)) == NULL) { - (void) sprintf( message, "can't open file \"%s\" for writing constriction map.\n", constriction_grid_filename); - print_error( logFile, FATAL_ERROR, message ); - } - (void) fprintf( logFile, "\nConstriction Grid file name = %s\n", constriction_grid_filename); - /* do NOT increment num_maps because (for unclear reasons) this grid isn't counted - MPique */ - constriction_grid = TRUE; - num_distance_maps++; - break; - -/******************************************************************************/ - - case GPF_COEFF_VDW: - /* change vdW coefficient */ - sscanf( GPF_line, "%*s " FDFMT, &AD4.coeff_vdW); - break; - - case GPF_COEFF_HBOND: - /* change hbond coefficient */ - sscanf( GPF_line, "%*s " FDFMT, &AD4.coeff_hbond); - break; - - case GPF_COEFF_ESTAT: - /* change Electrostatic coefficient */ - sscanf( GPF_line, "%*s " FDFMT, &AD4.coeff_estat); - break; - - case GPF_COEFF_DESOLV: - /* change Desolvation coefficient */ - sscanf( GPF_line, "%*s " FDFMT, &AD4.coeff_desolv); - break; - - case GPF_COEFF_TORS: - /* change torsion coefficient - not currently used in AutoGrid */ - sscanf( GPF_line, "%*s " FDFMT, &AD4.coeff_tors); - break; - -/******************************************************************************/ - - case GPF_PARAM_FILE: - /* open and read the AD4 parameters .dat file */ - - parameter_library_found = (1==sscanf( GPF_line, "%*s %s ", FN_parameter_library)); - if ( 0==strlen(FN_parameter_library)) { - print_error( logFile, FATAL_ERROR, "No name specified for FN_parameter_library"); - } - - read_parameter_library(logFile, outlev, FN_parameter_library, &AD4); - - break; - - -/******************************************************************************/ - - case GPF_NBP_COEFFS: - case GPF_NBP_R_EPS: - /* - ** nbp_r_eps - ** override energy parameters: - ** Lennard-Jones Potentials, - ** GPF_NBP_REQM_EPS: Using epsilon and r-equilibrium values... - ** for the interaction of the specified types - ** GPF_NBP_COEFFS: use as cA, cB - */ - - { /* block for local storage allocation name space */ - Real epsij; - Real Rij; - Real cA, cB; - char param[2][LINE_LEN]; - int xA, xB, nfields; - - nfields = sscanf( GPF_line, "%*s " FDFMT2 " %d %d %s %s", &Rij, &epsij, &xA, &xB, param[0], param[1] ); - if(nfields!=6) { - (void) sprintf( message, "syntax error, not 6 values in NBP_R_EPS line"); - print_error(logFile, FATAL_ERROR, message); - } - /* check values? - if ((Rij < RIJ_MIN) || (Rij > RIJ_MAX)) { - (void) fprintf( logFile, - "WARNING: pairwise distance, Rij, %.2f, is not a very reasonable value for the equilibrium separation of two atoms! (%.2f Angstroms <= Rij <= %.2f Angstroms)\n\n", Rij, RIJ_MIN, RIJ_MAX); - } - */ - - if ( GPF_keyword == GPF_NBP_R_EPS ) { - // Apply coeff_vdW weight to epsij, calculate the coefficients from Rij and epsij - epsij *= AD4.coeff_vdW; - /* Defend against division by zero... */ - if (xA != xB) { - double tmpconst = epsij / (Real)(xA - xB); - cA = tmpconst * pow( (double)Rij, (double)xA ) * (Real)xB; - cB = tmpconst * pow( (double)Rij, (double)xB ) * (Real)xA; - } else { - (void) sprintf( message, "exponents xA and xB cannot be equal.\n"); - print_error( logFile, FATAL_ERROR, message ); - } - } - else { - cA = Rij; - cB = epsij; - } - - for (int i=0;i<2;i++) { - /* try both orderings of "ligand,receptor" and "receptor,ligand": not error if not found */ - int ligtype, rectype; - ligtype = get_map_index(param[i%2]); - rectype = get_rec_index(param[(i+1)%2]); - if (ligtype>=0 && rectype>=0){ - pr(logFile, "\n nbp_r_eps or nbp_coeffs: map_index(%s)= %d rec_index(%s)= %d\n",param[i%2],ligtype, param[(i+1)%2],rectype); - gridmap[ligtype].cA[rectype] = cA; - gridmap[ligtype].cB[rectype] = cB; - gridmap[ligtype].nbp_r[rectype] = Rij; - gridmap[ligtype].nbp_eps[rectype] = epsij; - gridmap[ligtype].xA[rectype] = xA; - gridmap[ligtype].xB[rectype] = xB; - } - } - pr(logFile, "\nOverriding non-bonded interaction energies for docking calculation;\n"); - break; - } /* end block for local storage allocation name space */ - - - -/******************************************************************************/ - - default: - break; - -/******************************************************************************/ - - } /* second switch */ - -} /* while: finished reading gpf */ - -#ifdef USE_BHTREE -// M Sanner 2015 BHTREE -// build BHTREE for receptor atoms - BHat = (BHpoint **)malloc_t(num_receptor_atoms*sizeof(BHpoint *), "BHat data structure"); - - for (int ia=0;iax[0]=coord[ia][X]; - BHat[ia]->x[1]=coord[ia][Y]; - BHat[ia]->x[2]=coord[ia][Z]; - BHat[ia]->r=2.0; - BHat[ia]->at=ia; - } - bht = generateBHtree(BHat, num_receptor_atoms, 10); - if ( bht == NULL ) { - (void) sprintf( message, "Unable to allocate BHtree memory for %d receptor atoms", num_receptor_atoms); - print_error( logFile, FATAL_ERROR, message); - } -// M Sanner 2015 BHTREE END - -// allocate per-thread storage for the BH Tree queries -for(int p=0;p (num_maps - (elecPE>=0?1:0) - (dsolvPE>=0?1:0)) ) { - (void) fprintf( logFile, "Too few \"map\" keywords ; the \"ligand_types\" command declares %d atom types.\nAdd a \"map\" keyword from the GPF.\n", num_atom_maps ); - (void) sprintf( message, "Too few \"map\" keywords found for the number of ligand atom types.\n" ); - print_error( logFile, FATAL_ERROR, message ); - } - -/* Electrostatic map (optional) */ -if (( not use_vina_potential) && (elecPE<0 || (strlen( gridmap[elecPE].map_filename ) == 0 ))) { - (void) print_error( logFile, INFORMATION, "The electrostatic map file is not defined in the GPF.\n" ); - (void) print_error( logFile, INFORMATION, "No electrostatic map file requested.\n" ); - } -/* Desolvation map (optional) */ -if (( not use_vina_potential) && (dsolvPE<0 || (strlen( gridmap[dsolvPE].map_filename ) == 0 ))) { - (void) print_error( logFile, INFORMATION, "The desolvation map file is not defined in the GPF.\n" ); - (void) print_error( logFile, INFORMATION, "No desolvation map file requested.\n" ); - } - -/* End of map files checkpoint SF */ - - -(void) fprintf( logFile, "\n>>> Closing the grid parameter file (GPF)... <<<\n\n"); -(void) fprintf( logFile, UnderLine); -(void) fflush( logFile); -(void) fclose( GPF ); - -if ( floating_grid ) { - r_min = (double *) malloc( n1[X]*n1[Y]*n1[Z]* sizeof(double)); - if(NULL==r_min) { - print_error(logFile, FATAL_ERROR, "unable to allocate floating grid r_min storage"); - } - for(int i=0;i\" keyword to the GPF after the \"npts\" keyword.\n"); - (void) sprintf( message, "Missing \"gridfld\" keyword."); - print_error( logFile, FATAL_ERROR, message ); - } - -(void) fprintf( AVS_fld_fileptr, "# AVS field file\n#\n"); -(void) fprintf( AVS_fld_fileptr, "# AutoDock Atomic Affinity and Electrostatic Grids\n#\n"); -(void) fprintf( AVS_fld_fileptr, "# Created by %s %s.\n#\n", programname, version_num); -(void) fprintf( AVS_fld_fileptr, "#SPACING %.3f\n", (float) spacing); -(void) fprintf( AVS_fld_fileptr, "#NELEMENTS %d %d %d\n", nelements[X], nelements[Y], nelements[Z]); -(void) fprintf( AVS_fld_fileptr, "#CENTER %.3lf %.3lf %.3lf\n", center[X], center[Y], center[Z]); -(void) fprintf( AVS_fld_fileptr, "#MACROMOLECULE %s\n", receptor_filename); -(void) fprintf( AVS_fld_fileptr, "#GRID_PARAMETER_FILE %s\n#\n", grid_param_fn ); -(void) fprintf( AVS_fld_fileptr, "ndim=3\t\t\t# number of dimensions in the field\n"); -(void) fprintf( AVS_fld_fileptr, "dim1=%d\t\t\t# number of x-elements\n", n1[X]); -(void) fprintf( AVS_fld_fileptr, "dim2=%d\t\t\t# number of y-elements\n", n1[Y]); -(void) fprintf( AVS_fld_fileptr, "dim3=%d\t\t\t# number of z-elements\n", n1[Z]); -(void) fprintf( AVS_fld_fileptr, "nspace=3\t\t# number of physical coordinates per point\n"); -(void) fprintf( AVS_fld_fileptr, "veclen=%d\t\t# number of affinity values at each point\n", num_maps+num_distance_maps); -(void) fprintf( AVS_fld_fileptr, "data=float\t\t# data type (byte, integer, float, double)\n"); -(void) fprintf( AVS_fld_fileptr, "field=uniform\t\t# field type (uniform, rectilinear, irregular)\n"); -for (int i = 0; i < XYZ; i++) { - (void) fprintf( AVS_fld_fileptr, "coord %d file=%s filetype=ascii offset=%d\n", (i + 1), xyz_filename, (i*2)); -} -for (int i = 0; i < num_atom_maps; i++) { - (void) fprintf( AVS_fld_fileptr, "label=%s-affinity\t# component label for variable %d\n", gridmap[i].type, (i + 1)); - if (separate_desolvation_maps && !gridmap[i].is_covalent) { - i++; - (void) fprintf( AVS_fld_fileptr, "label=%s-desolv\t# component label for variable %d\n", gridmap[i].type, (i + 1)); - } -} /* i */ -if(elecPE>=0) -(void) fprintf( AVS_fld_fileptr, "label=Electrostatics\t# component label for variable %d\n", elecPE+1); -if(dsolvPE>=0) -(void) fprintf( AVS_fld_fileptr, "label=Desolvation\t# component label for variable %d\n", dsolvPE+1); -if (floating_grid) { - (void) fprintf( AVS_fld_fileptr, "label=Floating_Grid\t# component label for variable %d\n", - num_atom_maps+(elecPE>=0)+(dsolvPE>=0)+1 ); -} -if (constriction_grid) { - (void) fprintf( AVS_fld_fileptr, "label=Constriction_Grid\t# component label for variable %d\n", - num_atom_maps+(elecPE>=0)+(dsolvPE>=0)+ (floating_grid?1:0)+1 ); -} -(void) fprintf( AVS_fld_fileptr, "#\n# location of affinity grid files and how to read them\n#\n"); -for (int i = 0; i < num_atom_maps; i++) { - (void) fprintf( AVS_fld_fileptr, "variable %d file=%s filetype=ascii skip=6\n", (i + 1), gridmap[i].map_filename); -} -if(elecPE>=0) -(void) fprintf( AVS_fld_fileptr, "variable %d file=%s filetype=ascii skip=6\n", num_atom_maps + 1, gridmap[elecPE].map_filename); -if(dsolvPE>=0) -(void) fprintf( AVS_fld_fileptr, "variable %d file=%s filetype=ascii skip=6\n", num_atom_maps + ((elecPE>=0)?2:1), gridmap[dsolvPE].map_filename); -if (floating_grid) { - (void) fprintf( AVS_fld_fileptr, "variable %d file=%s filetype=ascii skip=6\n", num_maps+1, floating_grid_filename); -} -if (constriction_grid) { - (void) fprintf( AVS_fld_fileptr, "variable %d file=%s filetype=ascii skip=6\n", num_maps+(floating_grid?1:0)+1, constriction_grid_filename); -} -(void) fclose( AVS_fld_fileptr); -AVS_fld_fileptr = NULL; - -#ifdef BOINCCOMPOUND - boinc_fraction_done(0.1); -#endif - -(void) fprintf( logFile, "\n\nCalculating Pairwise Interaction Energies\n"); -if(outlev>=LOGETABLES) -(void) fprintf( logFile, "=========================================\n\n"); -(void) fflush(logFile); - -/************************************************** - * do the map stuff here: - * set up xA, xB, npb_r, npb_eps and hbonder - * before this pt - **************************************************/ -if (use_vina_potential) { - (void) fprintf( logFile, "Use vina potential is %d\n\n", use_vina_potential); -} - float map_Rij; - //from autodock_vina_1_1_1/src/main.cpp,line 394 - float wt_gauss1 = -0.035579; - float wt_gauss2 = -0.005156; - float wt_repulsion = 0.840245; - float wt_hydrogen = -0.587439; - float wt_hydrophobic = -0.035069; //C_H,F_H,Cl_H,Br_H,I_H - // xs_vdw_radii from atom_constants.h now in read_parameter_library.cc - //float C_H = 1.9;//C_P - //float N_P = 1.8;//N_D,N_A,N_DA - //float O_P = 1.7;//O_D,O_A,O_DA - //float S_P = 2.0; - //float P_P = 2.1; - //float F_H = 1.5; - //float Cl_H = 1.8; - //float Br_H = 2.0; - //float I_H = 2.2; - //float Met_D = 1.2; //metal_donor:Mg,Mn,Zn,Ca,Fe,Cl,Br - //float Met_non_ad = 1.75;//metal_non_ad:Cu,Fe,Na,K,Hg,Co,U,Cd,Ni - // ia_dist - // interatom_distance |.................| - // interatom_distance - xs_radius(t1) -xs_radius(t2) .--|........|-----. - // at1 at2 - //vina distance from current gridpt to atom ia: xs_rad1 rddist xs_rad2 - //0. process receptor to setup type[ia], coords[ia], xs_rad[ia] - //1. setup map types - //2. setup the energy_lookup tables (NOTE: replaced by the "et" structure) - //3. loop over all the maps - //4. loop over all pts in current map_ia - //5. loop over all the receptor atoms adding to this pt - // rdist: interatom_distance from atom coords to current grid pt - // rddist based on types: ia_dist - (xs_rad1 + xs_rad2) - // e_attractive: - // delta_e = rgauss1*exp(-((rddist)/0.5)**2) + rgauss2*exp(-((rddist-3.)/2.)**2); - // energy_lookup[i][indx_r][ia] += delta_e - // e_repulsive: - // if (rddist<0.0){ - // delta_e = rrepulsive*(rddist**2); - // energy_lookup[i][indx_r][ia] += delta_e; - // }; - // e_hbond: - // (1)set ihb from types; it is set to 1 if pair of types is suitable for hbond int. - // ihb = 0; - // if (ihb>0){ - // if (rddist<0.7) - // delta_e = 1*weight_hydrogen; - // energy_lookup[i][indx_r][ia] += delta_e; - // if ((-0.7xs_radius; //see read_parameter_library - map_Rij = rec_parm->xs_radius; //see read_parameter_library - //TODO: add SER-OG,THR-OG, TYR_OH: X(1.2) Cl_H(1.8),Br_H(2.0),I_H(2.2),Met_D(1.2) - /* loop over distance index, indx_r, from 0 to NEINT (scaled NBC non-bond cutoff) */ /* GPF_MAP */ -#ifdef DEBUG - printf("%d-%d-building Rij=%6.3lf, map_Rij=%10.8f for %s %s\n",ia,i, Rij, map_Rij, gridmap[ia].type, ligand_types[ia]); - (void) fprintf( logFile, "Calculating vina energies for %s-%s interactions (%d, %d).\n", gridmap[ia].type, receptor_types[i], ia, i ); -#endif - for (int indx_r = 1; indx_r < NEINT; indx_r++) { - double r = angstrom(indx_r); - // compute rddist: map_Rij rddist Rij - // interatom_distance - xs_radius(t1) -xs_radius(t2) .--|........|-----. - double rddist = r - (map_Rij + Rij); - //use rddist for computing the vina component energies - //TODO: replace with functions from vina.. - //attraction: - double delta_e = wt_gauss1 * exp(-pow(((rddist)/0.5),2)) + wt_gauss2 * exp(-pow(((rddist-3.)/2.),2)); - //at distance 'indx_r': interaction of receptor atomtype 'ia' - ligand atomtype 'i' - et.e_vdW_Hb[i][ia][indx_r] += delta_e; - //repulsion - if (rddist<0){ - delta_e = wt_repulsion*pow(rddist,2); - et.e_vdW_Hb[i][ia][indx_r] += delta_e; - } - //hbond - if (gridmap[ia].hbonder[i]>0){ //check that ia-i must be hbonder -#ifdef DEBUG - printf(" processing gridmap= %d-hbonder i= %d\n",ia, i); -#endif - if (rddist<=0.7) { //what about EXACTLY 0.7? - delta_e = 1*wt_hydrogen; - et.e_vdW_Hb[i][ia][indx_r] += delta_e; - } - if ((-0.7=LOGETABLES) { - (void) fprintf( logFile, "\n %12.5lg %12.5lg \n", cA, cB); - (void) fprintf( logFile, " E = ----------- - -----------\n"); - (void) fprintf( logFile, " %s, %s %2d %2d\n", gridmap[ia].type, receptor_types[i], xA, xB); - (void) fprintf( logFile, " r r \n\n"); - (void) fprintf( logFile, "Calculating energies for %s-%s interactions.\n", gridmap[ia].type, receptor_types[i] ); - } - /* loop over distance index, indx_r, from 0 to max(NEINT,NDIEL) */ /* GPF_MAP */ - - // do up to non-bond cutoff distance - // note the zero-th entry is set to EINTCLAMP - // note the last entry is set to zero. - for (int indx_r = 1; indx_r < NEINT; indx_r++) { - double r, rA, rB; - r = angstrom(indx_r); - rA = pow( r, (double) xA); - rB = pow( r, (double) xB); - // these should probably be assert()s - MP TODO - if(i>=NUM_RECEPTOR_TYPES) printf("i>=%d %d\n", NUM_RECEPTOR_TYPES,i); - if(ia>=MAX_MAPS) printf("ia>=%d %d\n", MAX_MAPS, ia); - et.e_vdW_Hb[i][ia][indx_r] = min(EINTCLAMP, (cA/rA - cB/rB)); - } /*for each distance*/ - et.e_vdW_Hb[i][ia][0] = EINTCLAMP; - et.e_vdW_Hb[i][ia][NEINT-1] = 0.; - -#ifdef PRINT_BEFORE_SMOOTHING - /*PRINT OUT INITIAL VALUES before smoothing here */ - if(outlev>=LOGETABLES) { - (void) fprintf( logFile, "before smoothing\n r "); - for (int iat = 0; iat < receptor_types_ct; iat++) { - (void) fprintf( logFile, " %s ", receptor_types[iat]); - } - (void) fprintf( logFile, "\n ___"); - for (int iat = 0; iat < receptor_types_ct; iat++) { - (void) fprintf( logFile, " ________"); - } - (void) fprintf( logFile, "\n"); - - for (int j = 0; j <= min(500,NEINT); j += 10) { - (void) fprintf( logFile, "%4.1lf", angstrom(j)); - for (int iat = 0; iat < receptor_types_ct; iat++) { - (void) fprintf( logFile, (et.e_vdW_Hb[iat][ia][j]<100000.)?"%9.2lf":"%9.2lg", et.e_vdW_Hb[iat][ia][j]); - } - (void) fprintf( logFile, "\n"); - } - (void) fprintf( logFile, "\n"); - } // if outlev -#endif - - /* smooth with min function */ /* GPF_MAP */ - - /* Angstrom is divided by A_DIV in look-up table. */ - /* Typical value of r_smooth is 0.5 Angstroms */ - /* so i_smooth = 0.5 * 100. / 2 = 25 */ - int i_smooth = (int) (r_smooth*A_DIV/2.); - if (i_smooth > 0) { - for (int indx_r = 0; indx_r < NEINT; indx_r++) { - energy_smooth[indx_r] = 100000.; - for (int j = max(0, indx_r - i_smooth); j < min(NEINT, indx_r + i_smooth + 1); j++) { - energy_smooth[indx_r] = min(energy_smooth[indx_r], et.e_vdW_Hb[i][ia][j]); - } - } - for (int indx_r = 0; indx_r < NEINT; indx_r++) { - et.e_vdW_Hb[i][ia][indx_r] = energy_smooth[indx_r]; - } - } /* endif smoothing */ - } /* end regular autogrid potential */ - } /* for i in receptor types: build energy table for this map */ - - /* - * Print out a table, of distance versus energy... - */ /* GPF_MAP */ - if(outlev>=LOGETABLES) { - (void) fprintf( logFile, "\n\nFinding the lowest pairwise interaction energy within %.1f Angstrom (\"smoothing\").\n\n r ", r_smooth); - for (int iat = 0; iat < receptor_types_ct; iat++) { - (void) fprintf( logFile, " %s ", receptor_types[iat]); - /*(void) fprintf( logFile, " %c ", receptor_atom_type_string[iat]);*/ - } /* iat */ - (void) fprintf( logFile, "\n ___"); - for (int iat = 0; iat < receptor_types_ct; iat++) { - (void) fprintf( logFile, " ________"); - } /* iat */ - (void) fprintf( logFile, "\n"); - for (int j = 0; j <= min(500,NEINT); j += 10) { - (void) fprintf( logFile, "%4.2lf", angstrom(j)); - for (int iat = 0; iat < receptor_types_ct; iat++) { - (void) fprintf( logFile, (et.e_vdW_Hb[iat][ia][j]<100000.)?"%9.5lf":"%9.5lg", et.e_vdW_Hb[iat][ia][j]); - } /* iat */ - (void) fprintf( logFile, "\n"); - } /* j */ - (void) fprintf( logFile, "\n"); - (void) fprintf( logFile, "\n\nEnergyTable:\n"); - (void) fprintf( logFile, "Finding the lowest pairwise interaction energy within %.1f Angstrom (\"smoothing\").\n\n r ", r_smooth); - for (int iat = 0; iat < receptor_types_ct; iat++) { - (void) fprintf( logFile, " %s ", receptor_types[iat]); - /*(void) fprintf( logFile, " %c ", receptor_atom_type_string[iat]);*/ - } /* iat */ - (void) fprintf( logFile, "\n ___"); - for (int iat = 0; iat < receptor_types_ct; iat++) { - (void) fprintf( logFile, " ________"); - } /* iat */ - (void) fprintf( logFile, "\n"); - for (int j = 0; j <= min(500,NEINT); j += 10) { - (void) fprintf( logFile, "%4.2lf", angstrom(j)); - for (int iat = 0; iat < receptor_types_ct; iat++) { - (void) fprintf( logFile, (et.e_vdW_Hb[iat][ia][j]<100000.)?"%9.5lf":"%9.5lg", et.e_vdW_Hb[iat][ia][j]); - } /* iat */ - (void) fprintf( logFile, "\n"); - } /* j */ - (void) fprintf( logFile, "\n"); - } // if outlev - } else { - /* parsing for intnbp not needed for covalent maps */ - (void) fprintf( logFile, "\nAny internal non-bonded parameters will be ignored for this map, since this is a covalent map.\n"); - } /*end of else parsing intnbp*/ -} /*end of loop over all the atom maps*/ - -/* exponential function for receptor and ligand desolvation */ -/* note: the solvation term ranges beyond the non-bond cutoff - * and will not be smoothed - */ -double sigma = 3.6; -for (int indx_r = 1; indx_r < NDIEL; indx_r++) { - double r = angstrom(indx_r); - et.sol_fn[indx_r] = AD4.coeff_desolv * exp(-sq(r)/(2.*sq(sigma))); -} - -/************************************************** - * Loop over all RECEPTOR atoms to - * calculate bond vectors for directional H-bonds - **************************************************/ - //setup the canned atom types here.... -//at this point set up hydrogen, carbon, oxygen and nitrogen -hydrogen = get_rec_index("HD"); -nonHB_hydrogen = get_rec_index("H"); -carbon = get_rec_index("C"); -arom_carbon = get_rec_index("A"); -oxygen = get_rec_index("OA"); -nitrogen = get_rec_index("NA"); -nonHB_nitrogen = get_rec_index("N"); -sulphur = get_rec_index("SA"); -nonHB_sulphur = get_rec_index("S"); - - - -(void) fflush(logFile); -if (not use_vina_potential){ -/******************************************** - * Start bond vector loop - ********************************************/ -if(disorder_h) for (int ia=0; ia NH-> or OH-> or SH-> ... - */ - /*if ((atom_type[ib] == nitrogen) || (atom_type[ib]==nonHB_nitrogen) ||(atom_type[ib] == oxygen)||(atom_type[ib] == sulphur)||(atom_type[ib]==nonHB_sulphur)) {*/ - - /* - * Calculate the N-H or O-H bond distance, rd, - * ib-ia ib-ia - */ - double d[XYZ], rd; - if ( distance_le ( coord[ia], coord[ib], 1.378, d, rd)) { - //if (rd2 < sq(1.378)) /*INCREASED for H-S bonds*/ - /* - * If ia & ib are less than 1.3 A apart -- they are covalently bonded, - */ - /* - * Normalize the vector from ib to ia, N->H or O->H... - * (AG 4.2.6 had rvector[ia]=coord[ia]-coord[ib] MP) - */ - for (int i=0; iO vector dotted with normalized X1->X2 vector plus - ** coords of X1 gives the point on the X1-X2 line for the - ** back of the vector. - */ - double rdot = 0.; - for (int i = 0; i < XYZ; i++) { - rdot += (coord[ia][i] - coord[i1][i]) * rvector2[ia][i] ; - } - for (int i = 0; i < XYZ; i++) { - rvector[ia][i] = coord[ia][i] - ( (rdot*rvector2[ia][i]) + coord[i1][i] ) ; - } - rd = vect_normalize ( rvector[ia]); - if ((rd == 0.) && !warned) { - (void) sprintf ( message, "At disordered hydroxyl lone pair vector:\nAttempt to divide by zero was just prevented.\n\n" ); - print_error( logFile, WARNING, message ); - warned = true; - } - - } /* end disordered hydroxyl */ - - } /* end two bonds to Oxygen */ - - } else if (hbond[ia] == 4) {/*A1*/ - /* Case 3. Directional N Acceptor */ - - /* - ** determine number of atoms bonded to the nitrogen, up to three. - ** set rvector of the nitrogen from the mean/midpoint of the three atoms. - ** Vector direction is coord[N] - coord[X] as in AG 4.2.6 (MP) - ** - */ - int nbond = 0; - int bondi[3]; // i1, i2, i3 indices - 0 to nbond UNUSED SO FAR - double bondv[3][XYZ]; // unnormalized vector to atom ia from atom i1..i3 - double bondl[3]; // length of vector to atom ia from atom i1..i3 UNUSED SO FAR - for (int ib = from; ib <= to; ib++) if ( ib != ia) { - - if (! distance_le ( coord[ia], coord[ib], - ((atom_type[ib] == hydrogen)||(atom_type[ib]==nonHB_hydrogen))?1.3:1.7, - bondv[nbond], bondl[nbond])) continue; // caution, results are set only if test TRUE - - //if (((rd < 1.7) && ((atom_type[ib] != hydrogen)&&(atom_type[ib]!=nonHB_hydrogen))) || - //((rd < 1.3) && ((atom_type[ib] == hydrogen)||(atom_type[ib]==nonHB_hydrogen)))) - bondi[nbond] = ib; - if (++nbond == 3) break; - } /*ib-loop*/ - - /* if no bonds, something is wrong */ - - if (nbond == 0) { - (void) sprintf( message, "Nitrogen atom found with no bonded atoms, atom serial number %d\n",ia+1); - print_error( logFile, WARNING, message ); - } - - /* one bond: Azide Nitrogen :N=C-X */ - /* two bonds: X1-N=X2 */ - /* three bonds: X1,X2,X3 */ - /* In any case, set rvector[ia] : normalized vector from the midpoint (mean) - * of the 1,2,or 3 bonded atoms to the central N atom ia - */ - double meanvect[3]; bzero(meanvect, sizeof meanvect); - - for (int b=0; bLOGRUNV) { - (void) fprintf( logFile, "\nTable of non-zero rexp[], rvector[], and rvector2[] (* is too long or short)\n"); - for (int ia=0; ia0.005)?"*":" "), - rvector2[ia][X], rvector2[ia][Y], rvector2[ia][Z], ((fabs(1-vect3len(rvector2[ia]))>0.005)?"*":" ") ); - break; - - } - } -} - -/* optionally set disorder[] state for all atoms. - * Designed 2018-11 by Stefano Forli, coded by MPique - */ -if (disorder_h) { - int hcountstat[num_receptor_atoms]; /* for disorder table printing only */ - - fprintf(logFile, "\nSetting list of disordered atom groups.\n"); - for (int ia=0; ia=LOGFORADT) { -(void) fprintf( logFile, " Percent Estimated Time Time/this plane\n"); -(void) fprintf( logFile, "XY-plane Z-coord Done Remaining Real, User, System\n"); -(void) fprintf( logFile, " /Ang /sec /sec\n"); -(void) fprintf( logFile, "________ ________ ________ ______________ __________________________\n\n"); -} - (void) fflush( logFile); - threadLogAlloc(n1[Z]); /* allocate space for per-plane log files */ - - /* - * M Pique - avoid race condition by creating all thread log files - * outside of parallel region. - */ -static FILE **tfileptr /*[n1[Z]:number of planes]*/; -if(nthreads>1) { - tfileptr = (FILE **) calloc_t(n1[Z], sizeof (FILE*), "thread log fileptrs"); - for (int j=0; j=nthreads) print_error( logFile, FATAL_ERROR, - "openMP thread number out of expected range"); - if(nthreads>1) tlogFile = tfileptr[iz]; - else tlogFile=logFile; - if(tlogFile==NULL) print_error( logFile, FATAL_ERROR, - "failed to create thread log file"); - - -if(outlev>LOGRUNV) -fprintf(tlogFile, "Starting plane iz=%d icoord=%d z=%8.2f thread=%d\n", iz,icoord[Z],c[Z],thread);fflush(tlogFile); - - - for (int iy=0; iy= n1[X]*n1[Y]*n1[Z]) { - fprintf(logFile,"bug check mapi out of range %d 0..%d\n",mapi,n1[X]*n1[Y]*n1[Z]); - if(nthreads>1) threadLogFreeAll(); - print_error( logFile, FATAL_ERROR, "mapi out of range"); - } -#endif - - icoord[X] = ix - ne[X]; - c[X] = ((double)icoord[X]) * spacing; - for ( int i = 0; i< XYZ; i++) fcc[i] = c[i]; // for USE_BHTREE - - if(outlev>=LOGRUNVVV) fprintf(tlogFile, "grid point %3d %3d %3d xyz(%5.2f, %5.2f, %5.2f)\n", - icoord[X], icoord[Y], icoord[Z], c[X], c[Y], c[Z]); - - /* handle covalent map(s). */ - for (int j = 0; j < num_atom_maps ; j++) if (gridmap[j].is_covalent) { - /* Calculate rcov, the distance from the current - * grid point, c, to the covalent attachment point, covpos */ - double rcov; - for (int ii = 0; ii < XYZ; ii++) { - d[ii] = covpos[ii] - c[ii]; - } - rcov = hypotenuse( d[X], d[Y], d[Z] ) / covhalfwidth; - if (rcov < APPROX_ZERO) { - rcov = APPROX_ZERO; - } - gridmap[j].energy[mapi] - = covbarrier * (1. - exp(ln_half * rcov * rcov)); - } - - /* Initialize Min Hbond variables for each new point*/ - for (int map_index = 0; map_index < num_atom_maps; map_index++){ - hbondmin[map_index] = 999999.; - hbondmax[map_index] = -999999.; - hbondflag[map_index] = FALSE; - } - -// M Sanner 2015 use BHTree to find atoms very close to grid point: -// write electrostatic map as 0 -// write floating grid map as collision distance -// write constriction grid map as count of atoms within constriction_distance_cutoff - bool is_collision = FALSE; -#ifdef USE_BHTREE - - if (constriction_grid) { - int bhTreeNbIndices = findBHcloseAtomsdist(bht, fcc, - constriction_distance_cutoff, - closeAtomsIndices[thread], closeAtomsDistances[thread], - num_receptor_atoms); - c_count[mapi] = bhTreeNbIndices; -// DEBUG -// fprintf(tlogFile, "\n CMAP xyz= %7.3f %7.3f %7.3f %2d atom within %5.3f Ang\n", -// fcc[X], fcc[Y], fcc[Z], bhTreeNbIndices, constriction_distance_cutoff); - } - - if ((! map_receptor_interior) && (elecPE>=0 || floating_grid)) { - // check for collision with any receptor atoms - // if collision, do not compute electrostatics or - // floating grid values (as these are costly) - int bhTreeNbIndices = findBHcloseAtomsdist(bht, fcc, - BH_collision_dist, - closeAtomsIndices[thread], closeAtomsDistances[thread], - num_receptor_atoms); - - if (bhTreeNbIndices > 0) { - is_collision = TRUE; - if(outlev>=LOGRUNVV) - fprintf(tlogFile, "\n MAP_INT xyz= %7.3f %7.3f %7.3f %2d atom%s within %5.3f Ang\n", - fcc[X], fcc[Y], fcc[Z], - bhTreeNbIndices, plural(bhTreeNbIndices), BH_collision_dist); - if(outlev>=LOGRUNVVV) for (int i=0;i=0) gridmap[elecPE].energy[mapi] = 0; - if(floating_grid) r_min[mapi] = BH_collision_dist; - } - } -#endif - - - - /* - * Loop 1 of 2: - * Do all Receptor atoms, regardless of distance cutoff. - * Performed only if electrostatic or floating maps are requested, - * or a constriction_grid is requested and USE_BHTREE isn't defined, - * and the grid point is not in collision with any receptor atom. - * Note that 'is_collision' is always false if USE_BHTREE isn't defined. - */ - if( (!is_collision) && (elecPE>=0 || floating_grid -#ifndef USE_BHTREE - || constriction_grid -#endif - ) ) { - - double e = 0; /* local accumumlator for this grid point */ - for (int ia = 0; ia < num_receptor_atoms; ia++) { - /* - * Get distance, r, from current grid point, c, to this receptor atom, coord, - */ - double r = xyzxyzdist( coord[ia], c); - if (r < APPROX_ZERO) r = APPROX_ZERO; - double inv_rmax = 1./max(r, 0.5); - - /* make sure lookup index is in the tables */ - int indx_r = min(lookup(r), NDIEL-1); - - if (floating_grid) { - /* Calculate the so-called "Floating Grid"... */ - r_min[mapi] = min(r, r_min[mapi]); - } -#ifndef USE_BHTREE - if (constriction_grid && r <= constriction_distance_cutoff) { - c_count[mapi]++; - } -#endif - - /* elecPE is the next-to-last last grid map, i.e. electrostatics */ - /* if use_vina_potential, electPE is -1 */ - if ((not use_vina_potential) && elecPE>=0) { - if (dddiel) { - /* Distance-dependent dielectric... */ - /*apply the estat forcefield coefficient/weight here */ - e += charge[ia] *inv_rmax * et.r_epsilon_fn[indx_r] * AD4.coeff_estat; - } else { - /* Constant dielectric... */ - e += charge[ia] * inv_rmax * invdielcal * AD4.coeff_estat; - } - } // if elecPE - }/* ia loop, over all receptor atoms, no distance cutoff... */ - if(elecPE>=0) gridmap[elecPE].energy[mapi] = e; - }/* if elecPE or floating */ - - // M Pique Oct 2015 TODO combine this loop with one above - /* NEW2: Find Closest Hbond */ - rminH=999999.; - closestH= -1; // none found yet - if(num_atom_maps>0) for (int inh = 0; inh < nhbond_12; inh++) { - int ia = hbond_12[inh]; - // if ((hbond[ia]==1)||(hbond[ia]==2)||(hbond[ia]==6)) DS or D1 or AD // N3P: directionality for AD not required, right? - //if ((hbond[ia]==1)||(hbond[ia]==2)) {/*DS or D1 or AD*/ - bool breakout=FALSE; - double d[XYZ]; - for (int i = 0; i < XYZ; i++) { - d[i] = coord[ia][i] - c[i]; - if(fabs(d[i])>rminH) { - breakout=TRUE; - break; - } - } - if(breakout) continue; - double r = hypotenuse( d[X],d[Y],d[Z] ); - if (r < rminH) { - rminH = r; - closestH = ia; - } - //} /* Hydrogen test */ - } /* inh loop */ - - /* MPique declare error if no closestH was found */ - if(num_atom_maps>0&&closestH<0) { - if(nthreads>1) threadLogFreeAll(); - print_error( logFile, FATAL_ERROR, "no closestH atom was found"); - } - /* END NEW2: Find Min Hbond */ - - if(num_atom_maps>0 || dsolvPE>=0) { // huge block only invoked if atom affinity or desolvation maps requested... - /* Loop 2 of 2: consider only atoms within distance cutoff */ -#ifdef USE_BHTREE - int bhTreeNbIndices = findBHcloseAtomsdist(bht, fcc, BH_cutoff_dist, - closeAtomsIndices[thread], closeAtomsDistances[thread], num_receptor_atoms); - - if(outlev>=LOGRUNVVV) fprintf(tlogFile, " bhTreeNbIndices= %3d BH_cutoff_dist= %.2f\n", - bhTreeNbIndices, BH_cutoff_dist); - for (int ibh = 0; ibh < bhTreeNbIndices; ibh++) { - int ia = closeAtomsIndices[thread][ibh]; - double r = closeAtomsDistances[thread][ibh]; - -#else - for (int ia = 0; ia < num_receptor_atoms; ia++) { -#endif - double dnorm[XYZ]; // normalized grid-point- to - atom vector - bool warned = false; - /* - * Get distance, r, from current grid point, c, to this receptor atom, coord, - */ - for (int i = 0; i < XYZ; i++) { - d[i] = coord[ia][i] - c[i]; - } -#ifndef USE_BHTREE - double r = hypotenuse( d[X], d[Y], d[Z]); -#endif - /* - * If distance from grid point to atom ia is too large, - * or if atom is a disordered hydrogen, - * add nothing to the grid-point's non-bond energy; - * just continue to next atom... - */ - if ( r > SOFTNBC) { - continue; /* onto the next atom... */ - } - if ( disorder_h && disorder[ia] && atom_type[ia] == hydrogen ) { /* N3P: add check for AD here too?*/ - continue; /* on to the next atom... */ - } - - if (r < APPROX_ZERO) { - r = APPROX_ZERO; - } - double inv_r = 1./r; - - for (int i = 0; i < XYZ; i++) { - dnorm[i] = d[i] * inv_r; - } - /* make sure both lookup indices are in the tables */ - int indx_r = min(lookup(r), NDIEL-1); - int indx_n = min(lookup(r), NEINT-1); - - - racc = 1.; - rdon = 1.; -/* NEW2 Hramp ramps in Hbond acceptor probes */ - Hramp = 1.; -/* END NEW2 Hramp ramps in Hbond acceptor probes */ - - if (hbond[ia] == 2) {/*D1*/ - /* - * ia-th receptor atom = Hydrogen ( 4 = H ) - * => receptor H-bond donor, OH or NH. - * calculate racc for H-bond ACCEPTOR PROBES at this grid pt. - * ==== ====================== - */ - double cos_theta = 0.; - /* - * dnorm[] = Unit vector from current grid pt to ia_th m/m atom. - * cos_theta = d dot rvector == cos(angle) subtended. - */ - for (int i = 0; i < XYZ; i++) { - cos_theta -= dnorm[i] * rvector[ia][i]; - } - if (cos_theta <= 0.) { - /* - * H->current-grid-pt vector >= 90 degrees from - * N->H or O->H vector, - */ - racc = 0.; - } else { - /* - * racc = [cos(theta)]^2.0 for N-H - * racc = [cos(theta)]^4.0 for O-H, - */ - switch( rexp[ia] ) { - double tmp; - case 1: - default: - racc = cos_theta; - break; - case 2: - racc = cos_theta*cos_theta; - break; - case 4: - tmp = cos_theta*cos_theta; - racc = tmp*tmp; - break; - } - /* racc = pow( cos_theta, (double)rexp[ia]); */ - /* NEW2 calculate dot product of bond vector with bond vector of best hbond */ - if (ia == closestH) { - Hramp = 1.; - } else { - double theta; - double cos_theta = 0.; - for (int i = 0; i < XYZ; i++) { - cos_theta += rvector[closestH][i] * rvector[ia][i]; - } - cos_theta = min(cos_theta, 1.0); - cos_theta = max(cos_theta, -1.0); - theta = acos(cos_theta); - Hramp = 0.5-0.5*cos(theta * 120./90.); - } /* ia test for closestH */ -/* END NEW2 calculate dot product of bond vector with bond vector of best hbond */ - } - /* endif (atom_type[ia] == hydrogen) */ - } else if (hbond[ia] == 4) { - /* NEW Directional N acceptor */ - /* - ** ia-th macromolecule atom = Nitrogen ( 4 = H ) - ** calculate rdon for H-bond Donor PROBES at this grid pt. - ** ==== ====================== - */ - double cos_theta = 0.; - /* - ** dnorm[] = Unit vector from current grid pt to ia_th m/m atom. - ** cos_theta = d dot rvector == cos(angle) subtended. - */ - for (int i = 0; i < XYZ; i++) { - cos_theta -= dnorm[i] * rvector[ia][i]; - } - - if (cos_theta <= 0.) { - /* - ** H->current-grid-pt vector >= 90 degrees from - ** X->N vector, - */ - rdon = 0.; - } else { - /* - ** racc = [cos(theta)]^2.0 for H->N - */ - rdon = cos_theta*cos_theta; - } - /* endif (atom_type[ia] == nitrogen) */ - /* end NEW Directional N acceptor */ - } else if ((hbond[ia] == 5) && !disorder[ia] ) {/*A2*/ - /* - ** ia-th receptor atom = Oxygen - ** => receptor H-bond acceptor, oxygen. - */ - - double t0, ti; - - /* check to see that probe is in front of oxygen, not behind */ - double cos_theta = 0.; - for (int i = 0; i < XYZ; i++) { - cos_theta -= dnorm[i] * rvector[ia][i]; - } - /* - ** t0 is the angle out of the lone pair plane, calculated - ** as 90 deg - acos (vector to grid point DOT lone pair - ** plane normal) - */ - t0 = 0.; - for (int i = 0; i < XYZ; i++) { - t0 += dnorm[i] * rvector2[ia][i]; - } - if (t0 > 1.) { - t0 = 1.; - /*(void) sprintf( message, "I just prevented an attempt to take the arccosine of %f, a value greater than 1.\n", t0); - print_error( tlogFile, WARNING, message );Feb2012*/ - } else if (t0 < -1.) { - t0 = -1.; - /*(void) sprintf( message, "I just prevented an attempt to take the arccosine of %f, a value less than -1.\n", t0); - print_error( tlogFile, WARNING, message );Feb2012*/ - } - t0 = PI_halved - acos(t0); - /* - ** ti is the angle in the lone pair plane, away from the - ** vector between the lone pairs, - ** calculated as (grid vector CROSS lone pair plane normal) - ** DOT C=O vector - 90 deg - */ - double cross[XYZ]; - cross[0] = dnorm[1] * rvector2[ia][2] - dnorm[2] * rvector2[ia][1]; - cross[1] = dnorm[2] * rvector2[ia][0] - dnorm[0] * rvector2[ia][2]; - cross[2] = dnorm[0] * rvector2[ia][1] - dnorm[1] * rvector2[ia][0]; - double rd2 = sq(cross[0]) + sq(cross[1]) + sq(cross[2]); - if (rd2 < APPROX_ZERO) { - if ((rd2 == 0.) && !warned) { - (void) sprintf ( message, - "At receptor H-bond acceptor, Atom %d non-disordered oxygen [type %d %s] attempt to divide by zero was just prevented.\n\n", - ia+1, atom_type[ia], receptor_types[atom_type[ia]]); - print_error( tlogFile, WARNING, message ); - for (int i=0;i= 0.) { - if (ti > 1.) { - ti = 1.; - /*(void) sprintf( message, "I just prevented an attempt to take the arccosine of %f, a value greater than 1.\n", ti); - print_error( tlogFile, WARNING, message );Feb2012*/ - } else if (ti < -1.) { - ti = -1.; - /*(void) sprintf( message, "I just prevented an attempt to take the arccosine of %f, a value less than -1.\n", ti); - print_error( tlogFile, WARNING, message );Feb2012*/ - } - ti = acos(ti) - PI_halved; - if (ti < 0.) { - ti = -ti; - } - /* the 2.0*ti can be replaced by (ti + ti) in: rdon = (0.9 + 0.1*sin(2.0*ti))*cos(t0);*/ - rdon = (0.9 + 0.1*sin(ti + ti))*cos(t0); - } else if (cos_theta >= -0.34202) { - /* 0.34202 = cos (100 deg) */ - rdon = 562.25*pow(0.116978 - sq(cos_theta), 3.)*cos(t0); - } - /* endif atom_type == oxygen, not disordered */ - } else if ( disorder[ia] && hbond[ia] == 5 ) {/*A2*/ - /* cylindrically disordered hydroxyl */ - double theta; - double cos_theta = 0.; - for (int i = 0; i < XYZ; i++) { - cos_theta -= dnorm[i] * rvector[ia][i]; - } - if (cos_theta > 1.) { - cos_theta = 1.; - /*(void) sprintf( message, "I just prevented an attempt to take the arccosine of %f, a value greater than 1.\n", cos_theta); - print_error( tlogFile, WARNING, message );Feb2012*/ - } else if (cos_theta < -1.) { - cos_theta = -1.; - /*(void) sprintf( message, "I just prevented an attempt to take the arccosine of %f, a value less than -1.\n", cos_theta); - print_error( tlogFile, WARNING, message );Feb2012*/ - } - theta = acos(cos_theta); - racc = 0.; - rdon = 0.; - if (theta <= 1.24791 + PI_halved) { - /* 1.24791 rad = 180 deg minus C-O-H bond angle, - ** 108.5 deg */ - rdon = pow(cos(theta - 1.24791), 4.); - racc = rdon; - } - } /* end atom_type tests used to set rdon and racc */ - - /* - * For each probe atom-type, - * Sum pairwise interactions between each probe - * at this grid point (c[0:2]) - * and the current receptor atom, ia... - * - * Note: if option "separate_desolvation_maps" is on, - * (1) map_index will be incremented inside this loop. - * (2) map_index is the vdW/Hb map, whereas map_index+1 - * is the paired charge-independent desolvation map. - * MPique 2020 - */ - for (int map_index = 0; map_index < num_atom_maps; map_index++) { - - /* We do not want to change the current energy value - * for any covalent maps, make sure iscovalent is - * false... */ - - if (gridmap[map_index].is_covalent) continue; - if (gridmap[map_index].is_hbonder == TRUE) { - /* current map_index PROBE forms H-bonds... */ - double rsph; - /* rsph ramps in angular dependence for distances with negative energy */ - rsph = et.e_vdW_Hb[atom_type[ia]][map_index][indx_n]/100.; - rsph = max(rsph, 0.); - rsph = min(rsph, 1.); - if ((gridmap[map_index].hbond==3||gridmap[map_index].hbond==5||gridmap[map_index].hbond==6) /*AS or A2 or AD N3P:modified*/ - &&(hbond[ia]==1||hbond[ia]==2||hbond[ia]==6)){/*DS or D1 or AD N3P:modified*/ - /* PROBE can be an H-BOND ACCEPTOR, */ - if ( !disorder[ia] ) { - if (outlev>LOGRUNVVV) { - fprintf(tlogFile, " ORDER_H HBA %2s map xyz(%5.1f %5.1f %5.1f) map_hbond=%2s atom ia=%2d hbond=%2s r=%3.1f Hramp=%5.2f racc=%5.2f rsph=%5.2f flag=%d", - gridmap[map_index].type, c[X], c[Y], c[Z], hbtname[gridmap[map_index].hbond], ia+1, hbtname[hbond[ia]], r, Hramp, racc, rsph, hbondflag[map_index]); - fprintf(tlogFile, " was %.4f", gridmap[map_index].energy[mapi]); - } - gridmap[map_index].energy[mapi] - += et.e_vdW_Hb[atom_type[ia]][map_index][indx_n] * Hramp * (racc + (1. - racc)*rsph); - if (outlev>LOGRUNVVV) fprintf(tlogFile, " now %.4f\n", gridmap[map_index].energy[mapi]); - } else { - int indx_h = min(max(0, lookup(r - 1.10)), NEINT-1); - if (outlev>LOGRUNVVV) { - fprintf(tlogFile, " DISORDER_H HBA %2s map xyz(%5.1f %5.1f %5.1f) map_hbond=%2s atom ia=%2d hbond=%2s r=%3.1f rh=%3.1f Hramp=%5.2f racc=%5.2f rsph=%5.2f flag=%d", - gridmap[map_index].type, c[X], c[Y], c[Z], hbtname[gridmap[map_index].hbond], ia+1, hbtname[hbond[ia]], r, max(0,r-1.10),Hramp, racc, rsph, hbondflag[map_index]); - fprintf(tlogFile, " was %.4f", gridmap[map_index].energy[mapi]); - } - gridmap[map_index].energy[mapi] \ - += et.e_vdW_Hb[hydrogen][map_index][indx_h] * Hramp * (racc + (1. - racc)*rsph); - if (outlev>LOGRUNVVV) fprintf(tlogFile, " now %.4f\n", gridmap[map_index].energy[mapi]); - - } - } else if ((gridmap[map_index].hbond==4 || gridmap[map_index].hbond==6 ) /*A1, AD: N3P: modified*/ - &&(hbond[ia]==1||hbond[ia]==2||hbond[ia]==6)) { /*DS,D1, AD: N3P: modified*/ - if (outlev>LOGRUNVVV) { - fprintf(tlogFile, " ---ORDER_H HBA %2s map xyz(%5.1f %5.1f %5.1f) map_hbond=%2s atom ia=%2d hbond=%2s r=%3.1f Hramp=%5.2f racc=%5.2f rsph=%5.2f flag=%d:=1\n", - gridmap[map_index].type, c[X], c[Y], c[Z], hbtname[gridmap[map_index].hbond], ia+1, hbtname[hbond[ia]], r, Hramp, racc, rsph, hbondflag[map_index]); - } - hbondmin[map_index] = min( hbondmin[map_index],et.e_vdW_Hb[atom_type[ia]][map_index][indx_n] * (racc+(1.-racc)*rsph)); - hbondmax[map_index] = max( hbondmax[map_index],et.e_vdW_Hb[atom_type[ia]][map_index][indx_n] * (racc+(1.-racc)*rsph)); - hbondflag[map_index] = TRUE; - } else if ((gridmap[map_index].hbond==1||gridmap[map_index].hbond==2||gridmap[map_index].hbond==6)&& (hbond[ia]>2||hbond[ia]==6)){/*DS,D1 vs AS,A1,A2,AD N3P:modified*/ - - double temp_hbond_enrg; - /* PROBE is H-BOND DONOR, */ - if ( disorder[ia] ) { - /* MP experimental @@@@ added 2018-11-20 */ - int indx_h = min(max(0, lookup(r - 1.10)), NEINT-1); - if (outlev>LOGRUNVVV) { - /* debug print: */ - fprintf(tlogFile, " DISORDER_H HBD %2s map xyz(%5.1f %5.1f %5.1f) map_hbond=%2s atom ia=%2d hbond=%2s r=%3.1f rh=%3.1f Hramp=%5.2f rdon=%5.2f rsph=%5.2f flag=%d", - gridmap[map_index].type, c[X], c[Y], c[Z], hbtname[gridmap[map_index].hbond], ia+1, hbtname[hbond[ia]], r, max(0,r-1.10),Hramp, rdon, rsph, hbondflag[map_index]); - - fprintf(tlogFile, " was %.4f", gridmap[map_index].energy[mapi]); - } - gridmap[map_index].energy[mapi] \ - += et.e_vdW_Hb[hydrogen][map_index][indx_h] \ - * Hramp * (rdon + (1. - rdon)*rsph); - if (outlev>LOGRUNVVV) fprintf(tlogFile, " now %.4f\n", gridmap[map_index].energy[mapi]); - - } else { - if (outlev>LOGRUNVVV) { - fprintf(tlogFile, " ORDER_H HBD %2s map xyz(%5.1f %5.1f %5.1f) map_hbond=%2s atom ia=%2d hbond=%2s r=%3.1f Hramp=%5.2f rdon=%5.2f rsph=%5.2f flag=%d:=1\n", - gridmap[map_index].type, c[X], c[Y], c[Z], hbtname[gridmap[map_index].hbond], ia+1, hbtname[hbond[ia]], r, Hramp, rdon, rsph, hbondflag[map_index]); - } - temp_hbond_enrg = et.e_vdW_Hb[atom_type[ia]][map_index][indx_n] * (rdon + (1. - rdon)*rsph); - hbondmin[map_index] = min( hbondmin[map_index], temp_hbond_enrg); - hbondmax[map_index] = max( hbondmax[map_index], temp_hbond_enrg); - hbondflag[map_index] = TRUE; - } - } else { - /* hbonder PROBE-ia cannot form a H-bond..., */ - if (outlev>LOGRUNVVV) { - fprintf(tlogFile, " NO-HBOND MAP %2s map xyz(%5.1f %5.1f %5.1f) map_hbond=%2s atom ia=%2d hbond=%2s r=%3.1f Hramp=%5.2f rdon=%5.2f rsph=%5.2f flag=%d", - gridmap[map_index].type, c[X], c[Y], c[Z], hbtname[gridmap[map_index].hbond], ia+1, hbtname[hbond[ia]], r, Hramp, rdon, rsph, hbondflag[map_index]); - fprintf(tlogFile, " was %.4f", gridmap[map_index].energy[mapi]); - } - gridmap[map_index].energy[mapi] - += et.e_vdW_Hb[atom_type[ia]][map_index][indx_n]; - if (outlev>LOGRUNVVV) { - fprintf(tlogFile, " now %.4f\n", gridmap[map_index].energy[mapi]); - } - } - } else { /*end of is_hbonder*/ - /* PROBE does not form H-bonds..., */ - gridmap[map_index].energy[mapi] - += et.e_vdW_Hb[atom_type[ia]][map_index][indx_n]; - }/* end hbonder tests */ - - if (not use_vina_potential){ - - /* add desolvation energy */ - /* forcefield desolv coefficient/weight in sol_fn*/ - if (separate_desolvation_maps) map_index++; - gridmap[map_index].energy[mapi] - += gridmap[map_index].solpar_probe * vol[ia]*et.sol_fn[indx_r] + - (solpar[ia]+solpar_q*fabs(charge[ia]))*gridmap[map_index].vol_probe*et.sol_fn[indx_r]; - } - } /* end of loop over all num_atom_maps index values */ - - /* compute desolvation map value */ - if ((not use_vina_potential) && dsolvPE>=0){ - if(outlev>=LOGRUNVVV) fprintf(tlogFile, " r=%8.3f ", r); - if(outlev>=LOGRUNVVV) fprintf(tlogFile, - " dsolvPE += solpar_q=%8.3f * vol[ia=%3d]=%8.3f * et.sol_fn[indx_r=%4d]=%9.4f %9.4f += %9.4f", - solpar_q, ia, vol[ia], indx_r, et.sol_fn[indx_r], - gridmap[dsolvPE].energy[mapi], - solpar_q * vol[ia] * et.sol_fn[indx_r]); - gridmap[dsolvPE].energy[mapi] - += solpar_q * vol[ia] * et.sol_fn[indx_r]; - if(outlev>=LOGRUNVVV) fprintf(tlogFile, - " -> %9.4f\n", gridmap[dsolvPE].energy[mapi]); - } - -#ifdef USE_BHTREE - }/* ia loop, over all receptor atoms within distance cutoff */ -#else - } /* ibh loop */ -#endif - - /* adjust maps of hydrogen-bonding atoms by adding largest and - * smallest interaction of all 'pair-wise' interactions with receptor atoms - * - * David Goodsell note and fix 2017-03-22: the max(0,..) handles the case - * when there is only one acceptor atom in the receptor - then both the min and max - * have the same energy and it was incorrectly being added twice. - * M Pique TODO can this damage covalent maps? (prob not as they are not hbondflag) - */ - for (int map_index = 0; map_index < num_atom_maps; map_index++) { - if (hbondflag[map_index]) { - // DEBUG print MP 2019-04 - if (outlev>LOGRUNVVV) fprintf(tlogFile, - " adjust map[%2d] gridpt %5.1f %5.1f %5.1f E was %8.4f hbondmin=%6.2f hbondmax=%6.2f ", - map_index, c[X], c[Y], c[Z], gridmap[map_index].energy[mapi], hbondmin[map_index], hbondmax[map_index]); - gridmap[map_index].energy[mapi] - += ( hbondmin[map_index] + max(hbondmax[map_index],0) ); - // DEBUG print MP 2019-04 - if (outlev>LOGRUNVVV) fprintf(tlogFile, " now %8.4f\n", gridmap[map_index].energy[mapi]); - } - } // map_index loop for hbondflag handling - } // end if num_atom_maps>0 or dsolvPE>=0 - } /* ix/icoord[X] loop */ - } /* iy/icoord[Y] loop */ - - grd_end = times( &tms_grd_end); - if(outlev>=LOGFORADT) { -#pragma omp critical - { - // Note: this line is used by Michel Sanner to create progress bar. - // Even if running in parallel, it goes to the original logFile - // Note the plane number reported is sequential, and has no necessary - // relation to the iz value, because the planes are done - // asynchronously MP - ++nDone; - timeRemaining = (float)(grd_end - grd_start) * idct * (float)(n1[Z] - nDone); - float percentdone = 100. * nDone / (double) n1[Z]; - - (void) fprintf( logFile, " %6d %8.3lf %5.1lf%% ", - nDone-ne[Z]-1, - cgridmin[Z] + (double) (nDone-1) * spacing, - percentdone); - prHMSfixed( timeRemaining, logFile); - (void) fprintf( logFile, " "); - timesys( grd_end - grd_start, &tms_grd_start, &tms_grd_end, logFile); - if(outlev>LOGRUNV && nthreads>1) { - fprintf(tlogFile, "Finished plane iz=%d icoord=%d z=%8.2f thread=%d\n", - iz,icoord[Z],c[Z],thread); - } - (void) fflush( logFile); - } - } - if(nthreads>1) threadLogClose(iz); -} /* icoord[Z] loop */ - - /* write log files */ - if(nthreads>1) { - for(int j=0;j=0) -(void) fprintf( logFile, " %d\t %c\t %6.2lf\t%9.2le\tElectrostatic Potential\n", elecPE+1, 'e', gridmap[elecPE].energy_min, gridmap[elecPE].energy_max); - -if(dsolvPE>=0) -(void) fprintf( logFile, " %d\t %c\t %6.2lf\t%9.2le\tDesolvation Potential\n", dsolvPE+1, 'd', gridmap[dsolvPE].energy_min, gridmap[dsolvPE].energy_max); - -(void) fprintf( logFile, "\n\n * Note: Every pairwise-atomic interaction was clamped at %.2f\n\n", EINTCLAMP); -} -/* - * Close all files, ************************************************************ - */ - -for (int i = 0; i < num_maps; i++) { - (void) fclose( gridmap[i].map_fileptr); -} -if (floating_grid) { - (void) fclose(floating_grid_fileptr); -} -if (constriction_grid) { - (void) fclose(constriction_grid_fileptr); -} - -/* Free up the memory allocated to the gridmap objects... */ -// dont bother free(gridmap); - -(void) fprintf( logFile, "\n%s: Successful Completion.\n", programname); // do not tinker with this, used by ADT and by automated tests - -job_end = times( &tms_job_end); -timesyshms( job_end - job_start, &tms_job_start, &tms_job_end, logFile); - -(void) fclose( logFile); - -#ifdef BOINCCOMPOUND - boinc_fraction_done(1.); -#endif - -#ifdef BOINC - - boinc_finish(0); /* should not return */ -#endif - -return EXIT_SUCCESS; // POSIX, defined in stdlib.h -} -/* - * End of main function. - */ - -static int get_rec_index(const char key[]) { - ParameterEntry * found_parm; - found_parm = apm_find(key); - if (found_parm != NULL) - return found_parm->rec_index; - return -1; -} - - -static int get_map_index(const char key[]) { - ParameterEntry * found_parm; - found_parm = apm_find(key); - if (found_parm != NULL) - return found_parm->map_index; - return -1; -} - -// convenience function - normalize v1 if possible, in place -// return true length before normalization -static double vect_normalize ( double v1[XYZ] ) -{ - double rd = 0.; - double inv_rd; - rd = vect3len(v1); - if (rd < APPROX_ZERO) inv_rd =1. / APPROX_ZERO; - else inv_rd = 1./rd; - - for (int i = 0; i < XYZ; i++) v1[i] *= inv_rd; - return rd; -} -// convenience function - subtract v2 from v1, normalize if possible, put into vresult -// return true length before normalization -static double vect_sub_normalize ( double vresult[XYZ], double v1[XYZ], double v2[XYZ] ) -{ - double rd2 = 0.; - double inv_rd; - double rd; - for (int i = 0; i < XYZ; i++) { - vresult[i] = v1[i]-v2[i]; - rd2 += sq(vresult[i]); - } - if (rd2 < APPROX_ZERO) rd = APPROX_ZERO; - else rd = sqrt(rd2); - inv_rd = 1./rd; - for (int i = 0; i < XYZ; i++) vresult[i] *= inv_rd; - return rd; -} - - -#ifdef BOINC -/* Dummy graphics API entry points. - * This app does not do graphics, but it still must provide these callbacks. - */ - -void app_graphics_render(int xs, int ys, double time_of_day) {} -void app_graphics_reread_prefs(){} -void boinc_app_mouse_move(int x, int y, bool left, bool middle, bool right ){} -void boinc_app_mouse_button(int x, int y, int which, bool is_down){} -void boinc_app_key_press(int wParam, int lParam){} -void boinc_app_key_release(int wParam, int lParam){} -#endif - - -/* Windows entry point WinMain() */ - -#ifdef NOTNEEDED -#ifdef _WIN32 - -/******************************************************* - * Windows: Unix applications begin with main() while Windows applications - * begin with WinMain, so this just makes WinMain() process the command line - * and then invoke main() - */ - -int WINAPI WinMain(HINSTANCE hInst, HINSTANCE hPrevInst, - LPSTR Args, int WinMode) -{ - LPSTR command_line; - char* argv[100]; - int argc; - - command_line = GetCommandLine(); - argc = parse_command_line( command_line, argv ); - return main(argc, argv); -} - -#endif -#endif - - - -/* - * EOF - */ From 32ee9c87d36db51c8d8319582ff8c3a75a62f168 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 16:26:09 -0700 Subject: [PATCH 06/45] replace openmp compile flag for msvc --- meson.build | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/meson.build b/meson.build index 90c0c06..064bf42 100644 --- a/meson.build +++ b/meson.build @@ -36,7 +36,11 @@ else endif if openmp_dep.found() + if cc.get_id() == 'msvc' + common_flags += ['/openmp'] + else common_flags += ['-fopenmp'] + endif endif # Platform-specific flags From 84355d60a385593964fc2081f3dd554d9b23a907 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 16:29:00 -0700 Subject: [PATCH 07/45] cover sys/time.h --- ad4_shared/printdate.cc | 4 ++++ ad4_shared/timesys.cc | 6 +++++- ad4_shared/timesyshms.cc | 4 ++++ ad4_shared/win_compat.h | 1 + 4 files changed, 14 insertions(+), 1 deletion(-) diff --git a/ad4_shared/printdate.cc b/ad4_shared/printdate.cc index 554497c..9c291b0 100644 --- a/ad4_shared/printdate.cc +++ b/ad4_shared/printdate.cc @@ -28,7 +28,11 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include #include +#ifdef _WIN32 +#include +#else #include +#endif #ifdef HAVE_CONFIG_H # include diff --git a/ad4_shared/timesys.cc b/ad4_shared/timesys.cc index 9bd6012..dfa2a55 100644 --- a/ad4_shared/timesys.cc +++ b/ad4_shared/timesys.cc @@ -24,7 +24,11 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ -#include + #ifdef _WIN32 + #include + #else + #include + #endif #ifdef HAVE_CONFIG_H # include diff --git a/ad4_shared/timesyshms.cc b/ad4_shared/timesyshms.cc index 688590c..c13751c 100644 --- a/ad4_shared/timesyshms.cc +++ b/ad4_shared/timesyshms.cc @@ -31,7 +31,11 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include #include +#ifdef _WIN32 +#include +#else #include +#endif #include "timesyshms.h" diff --git a/ad4_shared/win_compat.h b/ad4_shared/win_compat.h index 93581ef..153ee43 100644 --- a/ad4_shared/win_compat.h +++ b/ad4_shared/win_compat.h @@ -1,6 +1,7 @@ #ifdef _WIN32 #ifndef WIN_COMPAT_H #define WIN_COMPAT_H +#define HAVE_SYS_TIME_H #include #include From 05d5e0aba590f300fd74c10c43c048f9e80f0e51 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 16:34:55 -0700 Subject: [PATCH 08/45] fix some unistd.h --- ad4_shared/targetfile.cc | 4 ++++ ad4_shared/threadlog.cc | 4 ++++ 2 files changed, 8 insertions(+) diff --git a/ad4_shared/targetfile.cc b/ad4_shared/targetfile.cc index 8ae929a..e81e9af 100644 --- a/ad4_shared/targetfile.cc +++ b/ad4_shared/targetfile.cc @@ -31,7 +31,11 @@ static const char* const ident[] = {ident[1], "@(#)$Id: targetfile.cc,v 1.1 2020 #include // for fgets() #include // for isspace() #include +#ifdef _WIN32 +#include +#else #include // for mkstemps() +#endif #include "autocomm.h" #include "parse_dpf_line.h" #include "dpftoken.h" diff --git a/ad4_shared/threadlog.cc b/ad4_shared/threadlog.cc index 29f1180..0a003f0 100644 --- a/ad4_shared/threadlog.cc +++ b/ad4_shared/threadlog.cc @@ -36,7 +36,11 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. /* include stdlib.h for "free" and unistd.h for "unlink" */ /* tempnam is in */ #include +#ifdef _WIN32 +#include +#else #include +#endif static char **tfilename /*[max_threads]*/; static FILE **tfileptr /*[max_threads]*/; From 80ccf247c5a982e45a4b2b560b3bdcd7cb305895 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 16:39:30 -0700 Subject: [PATCH 09/45] fix strings.h --- ad4_shared/win_compat.h | 6 +----- main.cpp | 2 +- 2 files changed, 2 insertions(+), 6 deletions(-) diff --git a/ad4_shared/win_compat.h b/ad4_shared/win_compat.h index 153ee43..a48d044 100644 --- a/ad4_shared/win_compat.h +++ b/ad4_shared/win_compat.h @@ -20,11 +20,7 @@ #define isatty _isatty #define fileno _fileno -// timeval replacement -struct timeval { - long tv_sec; - long tv_usec; -}; +#include // provides struct timeval inline int gettimeofday(struct timeval* tp, void*) { FILETIME ft; diff --git a/main.cpp b/main.cpp index 97bbab3..2d3d598 100644 --- a/main.cpp +++ b/main.cpp @@ -28,6 +28,7 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #else #include #include /* long sysconf(int name) */ +#include // for bzero() on Solaris #endif #include @@ -44,7 +45,6 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include #include #include -#include // for bzero() on Solaris #include #include #ifndef HAVE_SYSCONF From 62e74267a160de756013c9bda55a78107b2f7174 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 16:51:03 -0700 Subject: [PATCH 10/45] include a mimic of bzero in win_compat.h --- ad4_shared/win_compat.h | 6 +++++- setflags.cpp | 4 ++++ 2 files changed, 9 insertions(+), 1 deletion(-) diff --git a/ad4_shared/win_compat.h b/ad4_shared/win_compat.h index a48d044..9f3574e 100644 --- a/ad4_shared/win_compat.h +++ b/ad4_shared/win_compat.h @@ -20,7 +20,11 @@ #define isatty _isatty #define fileno _fileno -#include // provides struct timeval +#ifndef bzero +#define bzero(ptr, size) memset((ptr), 0, (size)) +#endif + +#include // provides struct timeval inline int gettimeofday(struct timeval* tp, void*) { FILETIME ft; diff --git a/setflags.cpp b/setflags.cpp index ed84af4..343aefa 100644 --- a/setflags.cpp +++ b/setflags.cpp @@ -29,7 +29,11 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include #include "autogrid.h" #include "constants.h" +#ifdef _WIN32 +#include +#else #include +#endif #include // POSIX definitions of EXIT_SUCCESS and EXIT_FAILURE extern FILE *GPF; From c6aebd6026e346b14d6317e72292306269649964 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 17:19:23 -0700 Subject: [PATCH 11/45] small fixes --- main.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/main.cpp b/main.cpp index 2d3d598..2e5d336 100644 --- a/main.cpp +++ b/main.cpp @@ -35,7 +35,6 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include /* tolower,isascii,isdigit */ #ifdef NOTNEEDED #ifdef _WIN32 -#include #include "util.h" #endif #endif From 001b36fd1196c8b65b4df04a4cc62611bc6ba400 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 17:21:51 -0700 Subject: [PATCH 12/45] include winsock2 after windows.h --- ad4_shared/win_compat.h | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/ad4_shared/win_compat.h b/ad4_shared/win_compat.h index 9f3574e..861f848 100644 --- a/ad4_shared/win_compat.h +++ b/ad4_shared/win_compat.h @@ -6,7 +6,8 @@ #include #include #include -#include +#include // provides struct timeval +#include // MUST come after winsock2.h #include #include @@ -24,8 +25,6 @@ #define bzero(ptr, size) memset((ptr), 0, (size)) #endif -#include // provides struct timeval - inline int gettimeofday(struct timeval* tp, void*) { FILETIME ft; GetSystemTimeAsFileTime(&ft); From 629929fc9fcf38d054b5f3474e64a67aff98d9dd Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 17:27:12 -0700 Subject: [PATCH 13/45] small fixes --- ad4_shared/constants.h | 4 ++-- gpfparser.cpp | 4 ++++ 2 files changed, 6 insertions(+), 2 deletions(-) diff --git a/ad4_shared/constants.h b/ad4_shared/constants.h index 50eeb52..dff321d 100644 --- a/ad4_shared/constants.h +++ b/ad4_shared/constants.h @@ -233,9 +233,9 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #define LOGETABLES 7 #define LOGNBINTE 8 // analysis.cc nonbond internal energy table #define LOGNBINTEV 9 // analysis.cc;nbe.cc nonbond internal energy table verbose -const struct { +static const struct { int value; - char *key; + const char *key; } outlev_lookup[] = { {LOGMIN, "min"}, {LOGMINCLUST, "mincluster"}, diff --git a/gpfparser.cpp b/gpfparser.cpp index db88f1e..b94f314 100644 --- a/gpfparser.cpp +++ b/gpfparser.cpp @@ -31,6 +31,10 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include "autogrid.h" #include "constants.h" +#ifdef _WIN32 +#include +#endif + int gpfparser( char line[LINE_LEN] ) /******************************************************************************/ From 0362565fbab21bce0155893efd11288a75f3d54f Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 17:35:56 -0700 Subject: [PATCH 14/45] enforce const char when applicable --- ad4_shared/parse_param_line.cc | 4 ++++ autogrid.h | 2 +- main.cpp | 8 ++++---- 3 files changed, 9 insertions(+), 5 deletions(-) diff --git a/ad4_shared/parse_param_line.cc b/ad4_shared/parse_param_line.cc index 3487d38..27a4291 100644 --- a/ad4_shared/parse_param_line.cc +++ b/ad4_shared/parse_param_line.cc @@ -33,6 +33,10 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include #include "parse_param_line.h" +#ifdef _WIN32 +#include +#endif + #ifdef DEBUG extern int debug; extern FILE *logFile; // DEBUG only diff --git a/autogrid.h b/autogrid.h index 5c96c4f..3f2e693 100644 --- a/autogrid.h +++ b/autogrid.h @@ -113,7 +113,7 @@ FILE *ad_fopen(const char *path, const char *mode, FILE *logFile); #define INFORMATION 1 #define SUGGESTION 2 -void print_error( FILE *fileptr, int error_level, char *message); +void print_error( FILE *fileptr, int error_level, const char *message); /*----------------------------------------------------------------------------*/ /* EOF. */ diff --git a/main.cpp b/main.cpp index 2e5d336..437bc6e 100644 --- a/main.cpp +++ b/main.cpp @@ -133,12 +133,12 @@ static double vect_normalize ( double v1[XYZ] ); // print_error() is used with error_level where // error_level is defined in autogrid.h -void print_error( FILE *logFile, int error_level, char *message) +void print_error( FILE *logFile, int error_level, const char *message) // print an error or informational message to a file-pointer or // standard error { char output_message[LINE_LEN]; - char *tag; + const char *tag; switch ( error_level ) { case FATAL_ERROR: @@ -367,7 +367,7 @@ static double solpar[AG_MAX_ATOMS]; static int atom_type[AG_MAX_ATOMS]; static hbond_type hbond[AG_MAX_ATOMS]; static bool disorder[AG_MAX_ATOMS]; -static char * hbtname[] = { "D0", "DS", "D1", "AS", "A1", "A2", "AD", "??" }; /* for table printouts only */ +static const char * hbtname[] = { "D0", "DS", "D1", "AS", "A1", "A2", "AD", "??" }; /* for table printouts only */ // two arrays added 2018-11 for tracking h-bond donor/acceptor neighborhoods // TODO MP make these dynamic and allocated only if disorder_h flag is true @@ -556,7 +556,7 @@ double covbarrier = 1000.0; const double ln_half = log(0.5); #ifndef PACKAGE_VERSION -static char * version_num = "4.2.7.x"; +static const char * version_num = "4.2.7.x"; #else static char * version_num = PACKAGE_VERSION; #endif From 53e973b3b3ab5aabd29ad0a400ee7098cf065f9a Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 17:39:47 -0700 Subject: [PATCH 15/45] fix strindex --- strindex.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/strindex.cpp b/strindex.cpp index c055eff..c104e40 100644 --- a/strindex.cpp +++ b/strindex.cpp @@ -28,7 +28,7 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. /*----------------------------------------------------------------------------*/ -int strindex( char s[], char t[]) +int strindex( const char s[], const char t[]) /*----------------------------------------------------------------------------*/ From c23a27ce355dfda01e98c31afe07259549c388b5 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 17:43:07 -0700 Subject: [PATCH 16/45] guard winsock2 include against conflicting winsock --- ad4_shared/win_compat.h | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/ad4_shared/win_compat.h b/ad4_shared/win_compat.h index 861f848..1d86b62 100644 --- a/ad4_shared/win_compat.h +++ b/ad4_shared/win_compat.h @@ -6,7 +6,9 @@ #include #include #include -#include // provides struct timeval +#ifndef _WINSOCKAPI_ // Prevents from being included +#include +#endif #include // MUST come after winsock2.h #include #include From 003ddf8f1ef3078eec3f0ff0f14ccfbe7c2755a8 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 17:45:56 -0700 Subject: [PATCH 17/45] use WIN32_LEAN_AND_MEAN --- ad4_shared/win_compat.h | 3 +++ 1 file changed, 3 insertions(+) diff --git a/ad4_shared/win_compat.h b/ad4_shared/win_compat.h index 1d86b62..c75ceb4 100644 --- a/ad4_shared/win_compat.h +++ b/ad4_shared/win_compat.h @@ -6,6 +6,9 @@ #include #include #include +#ifndef WIN32_LEAN_AND_MEAN +#define WIN32_LEAN_AND_MEAN +#endif #ifndef _WINSOCKAPI_ // Prevents from being included #include #endif From 31d5226296bc0b0bbee9c274636ac1df2e962f94 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 17:55:58 -0700 Subject: [PATCH 18/45] add NOMINMAX --- ad4_shared/win_compat.h | 1 + scan_macros.py | 51 +++++++++++++++++++++++++++++++++++++++++ 2 files changed, 52 insertions(+) create mode 100644 scan_macros.py diff --git a/ad4_shared/win_compat.h b/ad4_shared/win_compat.h index c75ceb4..c4d594d 100644 --- a/ad4_shared/win_compat.h +++ b/ad4_shared/win_compat.h @@ -12,6 +12,7 @@ #ifndef _WINSOCKAPI_ // Prevents from being included #include #endif +#define NOMINMAX #include // MUST come after winsock2.h #include #include diff --git a/scan_macros.py b/scan_macros.py new file mode 100644 index 0000000..db1fc89 --- /dev/null +++ b/scan_macros.py @@ -0,0 +1,51 @@ +import re +import os +from pathlib import Path + +# List of macros to watch for +GENERIC_MACROS = { + "min", "max", "TRUE", "FALSE", "stop", "constant", + "lookup", "index", "equal", "sq", "sq_hyp", "random_sign", "CLOCKS_PER_SEC" +} + +MACRO_RE = re.compile(r'#define\s+([a-zA-Z_][a-zA-Z0-9_]*)\b') + +def scan_file(file_path): + flagged = [] + with open(file_path, "r", encoding="utf-8", errors="ignore") as f: + for lineno, line in enumerate(f, 1): + m = MACRO_RE.match(line) + if m: + macro = m.group(1) + if macro in GENERIC_MACROS: + flagged.append((lineno, macro, line.strip())) + return flagged + +def scan_project(root_dir): + all_flags = {} + for path in Path(root_dir).rglob("*.[ch]*"): + if path.suffix in [".c", ".cpp", ".h", ".hpp"]: + flagged = scan_file(path) + if flagged: + all_flags[path] = flagged + return all_flags + +def suggest_rename(macro): + return f"AD4_{macro}" + +if __name__ == "__main__": + root = "." # or set to your source root + results = scan_project(root) + + if not results: + print("✅ No problematic macros found.") + else: + print("🚨 Problematic macros found:\n") + for file, flags in results.items(): + print(f"\n📄 {file}") + for lineno, macro, line in flags: + suggestion = suggest_rename(macro) + print(f" Line {lineno:>4}: `{line}` → consider renaming to `{suggestion}`") + + print("\n✨ Tip: Use `#undef` before including or add `#define NOMINMAX` in config.") + From 75112c22a57a691852c9c45ed03241977905d6c7 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 17:56:19 -0700 Subject: [PATCH 19/45] remove helper python file --- scan_macros.py | 51 -------------------------------------------------- 1 file changed, 51 deletions(-) delete mode 100644 scan_macros.py diff --git a/scan_macros.py b/scan_macros.py deleted file mode 100644 index db1fc89..0000000 --- a/scan_macros.py +++ /dev/null @@ -1,51 +0,0 @@ -import re -import os -from pathlib import Path - -# List of macros to watch for -GENERIC_MACROS = { - "min", "max", "TRUE", "FALSE", "stop", "constant", - "lookup", "index", "equal", "sq", "sq_hyp", "random_sign", "CLOCKS_PER_SEC" -} - -MACRO_RE = re.compile(r'#define\s+([a-zA-Z_][a-zA-Z0-9_]*)\b') - -def scan_file(file_path): - flagged = [] - with open(file_path, "r", encoding="utf-8", errors="ignore") as f: - for lineno, line in enumerate(f, 1): - m = MACRO_RE.match(line) - if m: - macro = m.group(1) - if macro in GENERIC_MACROS: - flagged.append((lineno, macro, line.strip())) - return flagged - -def scan_project(root_dir): - all_flags = {} - for path in Path(root_dir).rglob("*.[ch]*"): - if path.suffix in [".c", ".cpp", ".h", ".hpp"]: - flagged = scan_file(path) - if flagged: - all_flags[path] = flagged - return all_flags - -def suggest_rename(macro): - return f"AD4_{macro}" - -if __name__ == "__main__": - root = "." # or set to your source root - results = scan_project(root) - - if not results: - print("✅ No problematic macros found.") - else: - print("🚨 Problematic macros found:\n") - for file, flags in results.items(): - print(f"\n📄 {file}") - for lineno, macro, line in flags: - suggestion = suggest_rename(macro) - print(f" Line {lineno:>4}: `{line}` → consider renaming to `{suggestion}`") - - print("\n✨ Tip: Use `#undef` before including or add `#define NOMINMAX` in config.") - From 6ca8020b5379f50f2b105a5af6de3335428d7903 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 17:59:16 -0700 Subject: [PATCH 20/45] rearrange include order --- ad4_shared/win_compat.h | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/ad4_shared/win_compat.h b/ad4_shared/win_compat.h index c4d594d..bfc6363 100644 --- a/ad4_shared/win_compat.h +++ b/ad4_shared/win_compat.h @@ -1,8 +1,11 @@ #ifdef _WIN32 #ifndef WIN_COMPAT_H #define WIN_COMPAT_H + +#define NOMINMAX #define HAVE_SYS_TIME_H + #include #include #include @@ -12,10 +15,7 @@ #ifndef _WINSOCKAPI_ // Prevents from being included #include #endif -#define NOMINMAX -#include // MUST come after winsock2.h -#include -#include +#include #define strcasecmp _stricmp #define strdup _strdup From 67d4eb8457dc5c0350277e0ea8b28bb5cf9397c5 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 18:08:56 -0700 Subject: [PATCH 21/45] revise and add win_compat.h to meson.build --- ad4_shared/win_compat.cc | 22 +++++++++++ ad4_shared/win_compat.h | 79 ++++++++++++++++------------------------ meson.build | 4 ++ 3 files changed, 57 insertions(+), 48 deletions(-) create mode 100644 ad4_shared/win_compat.cc diff --git a/ad4_shared/win_compat.cc b/ad4_shared/win_compat.cc new file mode 100644 index 0000000..b8c06f7 --- /dev/null +++ b/ad4_shared/win_compat.cc @@ -0,0 +1,22 @@ +#include "win_compat.h" +#include +#include +#include + +clock_t ad4_times(struct tms* buffer) { + FILETIME createTime, exitTime, kernelTime, userTime; + if (GetProcessTimes(GetCurrentProcess(), &createTime, &exitTime, &kernelTime, &userTime)) { + ULARGE_INTEGER u, k; + k.LowPart = kernelTime.dwLowDateTime; + k.HighPart = kernelTime.dwHighDateTime; + u.LowPart = userTime.dwLowDateTime; + u.HighPart = userTime.dwHighDateTime; + buffer->tms_utime = (clock_t)(u.QuadPart / 10000 / (1000 / CLK_TCK)); + buffer->tms_stime = (clock_t)(k.QuadPart / 10000 / (1000 / CLK_TCK)); + buffer->tms_cutime = 0; + buffer->tms_cstime = 0; + } else { + memset(buffer, 0, sizeof(*buffer)); + } + return clock(); +} diff --git a/ad4_shared/win_compat.h b/ad4_shared/win_compat.h index bfc6363..83076d6 100644 --- a/ad4_shared/win_compat.h +++ b/ad4_shared/win_compat.h @@ -3,19 +3,17 @@ #define WIN_COMPAT_H #define NOMINMAX +#define WIN32_LEAN_AND_MEAN #define HAVE_SYS_TIME_H - +#include +#include #include #include #include -#ifndef WIN32_LEAN_AND_MEAN -#define WIN32_LEAN_AND_MEAN -#endif -#ifndef _WINSOCKAPI_ // Prevents from being included -#include -#endif -#include +#include +#include +#include #define strcasecmp _stricmp #define strdup _strdup @@ -31,6 +29,19 @@ #define bzero(ptr, size) memset((ptr), 0, (size)) #endif +#ifndef HAVE_STRUCT_TMS +#define HAVE_STRUCT_TMS +struct tms { + clock_t tms_utime; + clock_t tms_stime; + clock_t tms_cutime; + clock_t tms_cstime; +}; +#endif + +// Only declare here; implement in win_compat.cc +clock_t ad4_times(struct tms* buffer); + inline int gettimeofday(struct timeval* tp, void*) { FILETIME ft; GetSystemTimeAsFileTime(&ft); @@ -41,54 +52,26 @@ inline int gettimeofday(struct timeval* tp, void*) { return 0; } -// tms & times() replacement -#include // for clock_t -#ifndef CLK_TCK -#define CLK_TCK CLOCKS_PER_SEC -#endif - -struct tms { - clock_t tms_utime; // user time - clock_t tms_stime; // system time - clock_t tms_cutime; // user time, children - clock_t tms_cstime; // system time, children -}; - -inline clock_t times(struct tms* buffer) { - FILETIME createTime, exitTime, kernelTime, userTime; - if (GetProcessTimes(GetCurrentProcess(), &createTime, &exitTime, &kernelTime, &userTime)) { - ULARGE_INTEGER u, k; - k.LowPart = kernelTime.dwLowDateTime; - k.HighPart = kernelTime.dwHighDateTime; - u.LowPart = userTime.dwLowDateTime; - u.HighPart = userTime.dwHighDateTime; - buffer->tms_utime = (clock_t)(u.QuadPart / 10000 / (1000 / CLK_TCK)); // Convert to ticks - buffer->tms_stime = (clock_t)(k.QuadPart / 10000 / (1000 / CLK_TCK)); - buffer->tms_cutime = 0; - buffer->tms_cstime = 0; - } else { - memset(buffer, 0, sizeof(*buffer)); - } - return clock(); // fallback for elapsed time -} - #ifndef _SC_CLK_TCK #define _SC_CLK_TCK 3 #endif +#ifndef CLOCKS_PER_SEC +#define CLOCKS_PER_SEC 1000 +#endif + inline long sysconf(int name) { - if (name == _SC_CLK_TCK) { - return CLOCKS_PER_SEC; - } else { - return -1L; - } + if (name == _SC_CLK_TCK) { + return CLOCKS_PER_SEC; + } else { + return -1L; + } } -inline int gethostname(char *name, size_t len) { - DWORD dlen = static_cast(len); - return GetComputerNameA(name, &dlen) ? 0 : -1; +inline int gethostname(char* name, size_t len) { + DWORD dlen = static_cast(len); + return GetComputerNameA(name, &dlen) ? 0 : -1; } - #endif // WIN_COMPAT_H #endif // _WIN32 diff --git a/meson.build b/meson.build index 064bf42..c09f4ab 100644 --- a/meson.build +++ b/meson.build @@ -108,6 +108,10 @@ sources = files( # 'version.h' ) +if host_machine.system() == 'windows' + sources += files('ad4_shared/win_compat.cc') +endif + python = import('python').find_installation() gen_default_params = custom_target( From 358e9cc6afcbd6e461a11f35af03af2c57994bc3 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 18:19:28 -0700 Subject: [PATCH 22/45] fix include names --- ad4_shared/parse_param_line.cc | 2 +- ad4_shared/printdate.cc | 2 +- ad4_shared/targetfile.cc | 2 +- ad4_shared/threadlog.cc | 2 +- ad4_shared/timesys.cc | 10 +++++----- ad4_shared/timesyshms.cc | 2 +- gpfparser.cpp | 2 +- main.cpp | 2 +- setflags.cpp | 2 +- 9 files changed, 13 insertions(+), 13 deletions(-) diff --git a/ad4_shared/parse_param_line.cc b/ad4_shared/parse_param_line.cc index 27a4291..903be6e 100644 --- a/ad4_shared/parse_param_line.cc +++ b/ad4_shared/parse_param_line.cc @@ -34,7 +34,7 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include "parse_param_line.h" #ifdef _WIN32 -#include +#include "win_compat.h" #endif #ifdef DEBUG diff --git a/ad4_shared/printdate.cc b/ad4_shared/printdate.cc index 9c291b0..215a976 100644 --- a/ad4_shared/printdate.cc +++ b/ad4_shared/printdate.cc @@ -29,7 +29,7 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include #ifdef _WIN32 -#include +#include "win_compat.h" #else #include #endif diff --git a/ad4_shared/targetfile.cc b/ad4_shared/targetfile.cc index e81e9af..652f6cb 100644 --- a/ad4_shared/targetfile.cc +++ b/ad4_shared/targetfile.cc @@ -32,7 +32,7 @@ static const char* const ident[] = {ident[1], "@(#)$Id: targetfile.cc,v 1.1 2020 #include // for isspace() #include #ifdef _WIN32 -#include +#include "win_compat.h" #else #include // for mkstemps() #endif diff --git a/ad4_shared/threadlog.cc b/ad4_shared/threadlog.cc index 0a003f0..f744859 100644 --- a/ad4_shared/threadlog.cc +++ b/ad4_shared/threadlog.cc @@ -37,7 +37,7 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. /* tempnam is in */ #include #ifdef _WIN32 -#include +#include "win_compat.h" #else #include #endif diff --git a/ad4_shared/timesys.cc b/ad4_shared/timesys.cc index dfa2a55..5572d1a 100644 --- a/ad4_shared/timesys.cc +++ b/ad4_shared/timesys.cc @@ -24,11 +24,11 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ - #ifdef _WIN32 - #include - #else - #include - #endif +#ifdef _WIN32 +#include "win_compat.h" +#else +#include +#endif #ifdef HAVE_CONFIG_H # include diff --git a/ad4_shared/timesyshms.cc b/ad4_shared/timesyshms.cc index c13751c..14cf4b2 100644 --- a/ad4_shared/timesyshms.cc +++ b/ad4_shared/timesyshms.cc @@ -32,7 +32,7 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include #ifdef _WIN32 -#include +#include "win_compat.h" #else #include #endif diff --git a/gpfparser.cpp b/gpfparser.cpp index b94f314..02d155b 100644 --- a/gpfparser.cpp +++ b/gpfparser.cpp @@ -32,7 +32,7 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include "constants.h" #ifdef _WIN32 -#include +#include "win_compat.h" #endif int gpfparser( char line[LINE_LEN] ) diff --git a/main.cpp b/main.cpp index 437bc6e..832adef 100644 --- a/main.cpp +++ b/main.cpp @@ -24,7 +24,7 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ #ifdef _WIN32 -#include +#include "win_compat.h" #else #include #include /* long sysconf(int name) */ diff --git a/setflags.cpp b/setflags.cpp index 343aefa..3ad3d6b 100644 --- a/setflags.cpp +++ b/setflags.cpp @@ -30,7 +30,7 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include "autogrid.h" #include "constants.h" #ifdef _WIN32 -#include +#include "win_compat.h" #else #include #endif From b4d1389427bc8efe1a1dd204adda1ea136ada46d Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 18:25:37 -0700 Subject: [PATCH 23/45] ignore conflicting macros if on windows --- ad4_shared/constants.h | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/ad4_shared/constants.h b/ad4_shared/constants.h index dff321d..5db86c0 100644 --- a/ad4_shared/constants.h +++ b/ad4_shared/constants.h @@ -29,6 +29,18 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include "dpftoken.h" #include "partokens.h" +#ifdef _WIN32 + #undef max + #undef min + #undef lookup + #undef sq + #undef sq_hyp + #undef equal + #undef random_sign + #undef CLOCKS_PER_SEC + #undef TRUE + #undef FALSE +#endif /****************************************************************************** * Name: constants.h * From a594864737656bc163d8f24be88254a5e22116c9 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 18:30:40 -0700 Subject: [PATCH 24/45] undefine macros in windows sdk --- ad4_shared/constants.h | 19 ++++++------------- 1 file changed, 6 insertions(+), 13 deletions(-) diff --git a/ad4_shared/constants.h b/ad4_shared/constants.h index 5db86c0..2c8fc08 100644 --- a/ad4_shared/constants.h +++ b/ad4_shared/constants.h @@ -29,19 +29,6 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include "dpftoken.h" #include "partokens.h" -#ifdef _WIN32 - #undef max - #undef min - #undef lookup - #undef sq - #undef sq_hyp - #undef equal - #undef random_sign - #undef CLOCKS_PER_SEC - #undef TRUE - #undef FALSE -#endif - /****************************************************************************** * Name: constants.h * * Function: Automated Docking of Small Molecule to Macromolecule * @@ -273,6 +260,12 @@ static const struct { #ifndef MACROS #define MACROS +#ifdef _WIN32 + #undef max + #undef min + #undef sq +#endif + #define equal(a,b) ( strncmp(a,b,(size_t) strlen(b)) == (int)0 ) #define max(x,y) ( ((x) > (y)) ? (x) : (y) ) From ac23f98da6982c835463aaf2e14325ed2f8ea7f9 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 18:35:22 -0700 Subject: [PATCH 25/45] isolate windows.h --- ad4_shared/constants.h | 6 ------ ad4_shared/win_compat.cc | 38 ++++++++++++++++++++++++++++++++--- ad4_shared/win_compat.h | 43 +++++----------------------------------- 3 files changed, 40 insertions(+), 47 deletions(-) diff --git a/ad4_shared/constants.h b/ad4_shared/constants.h index 2c8fc08..e7a6f53 100644 --- a/ad4_shared/constants.h +++ b/ad4_shared/constants.h @@ -260,12 +260,6 @@ static const struct { #ifndef MACROS #define MACROS -#ifdef _WIN32 - #undef max - #undef min - #undef sq -#endif - #define equal(a,b) ( strncmp(a,b,(size_t) strlen(b)) == (int)0 ) #define max(x,y) ( ((x) > (y)) ? (x) : (y) ) diff --git a/ad4_shared/win_compat.cc b/ad4_shared/win_compat.cc index b8c06f7..3ac6a30 100644 --- a/ad4_shared/win_compat.cc +++ b/ad4_shared/win_compat.cc @@ -1,7 +1,16 @@ -#include "win_compat.h" #include #include #include +#include "win_compat.h" + +// Define fallback if not already defined +#ifndef _SC_CLK_TCK +#define _SC_CLK_TCK 3 +#endif + +#ifndef CLOCKS_PER_SEC +#define CLOCKS_PER_SEC 1000 +#endif clock_t ad4_times(struct tms* buffer) { FILETIME createTime, exitTime, kernelTime, userTime; @@ -11,8 +20,8 @@ clock_t ad4_times(struct tms* buffer) { k.HighPart = kernelTime.dwHighDateTime; u.LowPart = userTime.dwLowDateTime; u.HighPart = userTime.dwHighDateTime; - buffer->tms_utime = (clock_t)(u.QuadPart / 10000 / (1000 / CLK_TCK)); - buffer->tms_stime = (clock_t)(k.QuadPart / 10000 / (1000 / CLK_TCK)); + buffer->tms_utime = (clock_t)(u.QuadPart / 10000 / (1000 / CLOCKS_PER_SEC)); + buffer->tms_stime = (clock_t)(k.QuadPart / 10000 / (1000 / CLOCKS_PER_SEC)); buffer->tms_cutime = 0; buffer->tms_cstime = 0; } else { @@ -20,3 +29,26 @@ clock_t ad4_times(struct tms* buffer) { } return clock(); } + +int gettimeofday(struct timeval* tp, void*) { + FILETIME ft; + GetSystemTimeAsFileTime(&ft); + unsigned __int64 t = ((unsigned __int64)ft.dwHighDateTime << 32) + ft.dwLowDateTime; + t -= 116444736000000000ULL; + tp->tv_sec = (long)(t / 10000000ULL); + tp->tv_usec = (long)((t % 10000000ULL) / 10); + return 0; +} + +int gethostname(char* name, size_t len) { + DWORD dlen = static_cast(len); + return GetComputerNameA(name, &dlen) ? 0 : -1; +} + +long sysconf(int name) { + if (name == _SC_CLK_TCK) { + return CLOCKS_PER_SEC; + } else { + return -1L; + } +} diff --git a/ad4_shared/win_compat.h b/ad4_shared/win_compat.h index 83076d6..d7811f0 100644 --- a/ad4_shared/win_compat.h +++ b/ad4_shared/win_compat.h @@ -2,12 +2,6 @@ #ifndef WIN_COMPAT_H #define WIN_COMPAT_H -#define NOMINMAX -#define WIN32_LEAN_AND_MEAN -#define HAVE_SYS_TIME_H - -#include -#include #include #include #include @@ -15,6 +9,7 @@ #include #include +// Portable function aliases #define strcasecmp _stricmp #define strdup _strdup #define strncasecmp _strnicmp @@ -39,39 +34,11 @@ struct tms { }; #endif -// Only declare here; implement in win_compat.cc +// Declarations only – definitions go in win_compat.cc clock_t ad4_times(struct tms* buffer); - -inline int gettimeofday(struct timeval* tp, void*) { - FILETIME ft; - GetSystemTimeAsFileTime(&ft); - unsigned __int64 t = ((unsigned __int64)ft.dwHighDateTime << 32) + ft.dwLowDateTime; - t -= 116444736000000000ULL; - tp->tv_sec = (long)(t / 10000000ULL); - tp->tv_usec = (long)((t % 10000000ULL) / 10); - return 0; -} - -#ifndef _SC_CLK_TCK -#define _SC_CLK_TCK 3 -#endif - -#ifndef CLOCKS_PER_SEC -#define CLOCKS_PER_SEC 1000 -#endif - -inline long sysconf(int name) { - if (name == _SC_CLK_TCK) { - return CLOCKS_PER_SEC; - } else { - return -1L; - } -} - -inline int gethostname(char* name, size_t len) { - DWORD dlen = static_cast(len); - return GetComputerNameA(name, &dlen) ? 0 : -1; -} +int gettimeofday(struct timeval* tp, void*); +int gethostname(char* name, size_t len); +long sysconf(int name); #endif // WIN_COMPAT_H #endif // _WIN32 From c0a48fe5ed985328cd82605439d83b9b50efa214 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 18:39:55 -0700 Subject: [PATCH 26/45] small fixes --- ad4_shared/win_compat.cc | 7 +------ ad4_shared/win_compat.h | 8 ++++++-- prototypes.h | 5 ++--- 3 files changed, 9 insertions(+), 11 deletions(-) diff --git a/ad4_shared/win_compat.cc b/ad4_shared/win_compat.cc index 3ac6a30..9f468cf 100644 --- a/ad4_shared/win_compat.cc +++ b/ad4_shared/win_compat.cc @@ -3,16 +3,11 @@ #include #include "win_compat.h" -// Define fallback if not already defined -#ifndef _SC_CLK_TCK -#define _SC_CLK_TCK 3 -#endif - #ifndef CLOCKS_PER_SEC #define CLOCKS_PER_SEC 1000 #endif -clock_t ad4_times(struct tms* buffer) { +clock_t times(struct tms* buffer) { FILETIME createTime, exitTime, kernelTime, userTime; if (GetProcessTimes(GetCurrentProcess(), &createTime, &exitTime, &kernelTime, &userTime)) { ULARGE_INTEGER u, k; diff --git a/ad4_shared/win_compat.h b/ad4_shared/win_compat.h index d7811f0..13e83d8 100644 --- a/ad4_shared/win_compat.h +++ b/ad4_shared/win_compat.h @@ -35,10 +35,14 @@ struct tms { #endif // Declarations only – definitions go in win_compat.cc -clock_t ad4_times(struct tms* buffer); +clock_t times(struct tms* buffer); int gettimeofday(struct timeval* tp, void*); int gethostname(char* name, size_t len); long sysconf(int name); +#ifndef _SC_CLK_TCK +#define _SC_CLK_TCK 3 +#endif + #endif // WIN_COMPAT_H -#endif // _WIN32 +#endif // _WIN32 \ No newline at end of file diff --git a/prototypes.h b/prototypes.h index b180769..e3b8aee 100644 --- a/prototypes.h +++ b/prototypes.h @@ -30,8 +30,7 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. void banner( char * version_num, FILE *fp ); -int setflags( int argc, char **argv, char * version_num, - int use_bhtree, int use_omp, int maxthreads, FILE **fp /* set */); +int setflags(int, char **, const char *, int, int, int, FILE **); ParameterEntry * apm_find( const char key[] ); void apm_enter( const char key[], ParameterEntry value ); int check_size( int nelements, char axischar, FILE *fp ); @@ -41,6 +40,6 @@ int parsetypes(char * line, char *words[], int maxwords); void prHMSfixed( float t, FILE *fp ); void printdate( FILE *fp, int flag ); void printhms( float t ); -int strindex( char s[], char t[] ); +int strindex(char str[], const char pattern[]); /* EOF */ From 78ffa95c1e72ee95a860fea2fcbea1ac9e8451ab Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 18:40:54 -0700 Subject: [PATCH 27/45] minor fix --- prototypes.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/prototypes.h b/prototypes.h index e3b8aee..ee037f2 100644 --- a/prototypes.h +++ b/prototypes.h @@ -29,7 +29,7 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include "parameters.h" -void banner( char * version_num, FILE *fp ); +void banner( const char * version_num, FILE *fp ); int setflags(int, char **, const char *, int, int, int, FILE **); ParameterEntry * apm_find( const char key[] ); void apm_enter( const char key[], ParameterEntry value ); From 2430746d322dcf5005f6a52f0e9bb7f1222ee4bd Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 18:44:29 -0700 Subject: [PATCH 28/45] fix VLA --- main.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/main.cpp b/main.cpp index 832adef..da53e69 100644 --- a/main.cpp +++ b/main.cpp @@ -2685,7 +2685,7 @@ if (outlev>LOGRUNV) { * Designed 2018-11 by Stefano Forli, coded by MPique */ if (disorder_h) { - int hcountstat[num_receptor_atoms]; /* for disorder table printing only */ + std::vector hcountstat(num_receptor_atoms); fprintf(logFile, "\nSetting list of disordered atom groups.\n"); for (int ia=0; ia Date: Fri, 18 Apr 2025 18:46:15 -0700 Subject: [PATCH 29/45] include vector --- main.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/main.cpp b/main.cpp index da53e69..4059a7e 100644 --- a/main.cpp +++ b/main.cpp @@ -44,6 +44,7 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include #include #include +#include #include #include #ifndef HAVE_SYSCONF From fd970860fb59c03fe7945aa2b1eee406e3aada21 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 19:04:43 -0700 Subject: [PATCH 30/45] fix mismatched types --- ad4_shared/openfile.h | 2 +- banner.cpp | 2 +- main.cpp | 2 +- prototypes.h | 20 ++++++++++---------- 4 files changed, 13 insertions(+), 13 deletions(-) diff --git a/ad4_shared/openfile.h b/ad4_shared/openfile.h index 92ff938..ed901cb 100644 --- a/ad4_shared/openfile.h +++ b/ad4_shared/openfile.h @@ -47,6 +47,6 @@ int openFile( const char *const filename, const Boole mayExit, FILE *logFile); -FILE *ad_fopen(const char *const path, const char *const mode, FILE *logFile); +FILE *ad_fopen(const char *path, const char *mode, FILE *logFile); #endif diff --git a/banner.cpp b/banner.cpp index 2b1a8b1..4a25bd3 100644 --- a/banner.cpp +++ b/banner.cpp @@ -28,7 +28,7 @@ #include #include "autogrid.h" -void banner( char * version_num, FILE *logFile) +void banner(const char *version_num, FILE *fp) { diff --git a/main.cpp b/main.cpp index 4059a7e..d7ea335 100644 --- a/main.cpp +++ b/main.cpp @@ -134,7 +134,7 @@ static double vect_normalize ( double v1[XYZ] ); // print_error() is used with error_level where // error_level is defined in autogrid.h -void print_error( FILE *logFile, int error_level, const char *message) +void print_error(FILE *fileptr, int error_level, const char *message) // print an error or informational message to a file-pointer or // standard error { diff --git a/prototypes.h b/prototypes.h index ee037f2..a0cfc3e 100644 --- a/prototypes.h +++ b/prototypes.h @@ -29,17 +29,17 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include "parameters.h" -void banner( const char * version_num, FILE *fp ); +void banner( const char * version_num, FILE *fp ); int setflags(int, char **, const char *, int, int, int, FILE **); ParameterEntry * apm_find( const char key[] ); -void apm_enter( const char key[], ParameterEntry value ); -int check_size( int nelements, char axischar, FILE *fp ); -int gpfparser( char line[LINE_LEN] ); -int main( int argc, char **argv ); -int parsetypes(char * line, char *words[], int maxwords); -void prHMSfixed( float t, FILE *fp ); -void printdate( FILE *fp, int flag ); -void printhms( float t ); -int strindex(char str[], const char pattern[]); +void apm_enter( const char key[], ParameterEntry value ); +int check_size( int nelements, char axischar, FILE *fp ); +int gpfparser( char line[LINE_LEN] ); +int main( int argc, char **argv ); +int parsetypes(char * line, char *words[], int maxwords); +void prHMSfixed( float t, FILE *fp ); +void printdate( FILE *fp, int flag ); +void printhms( float t ); +int strindex(const char s[], const char t[]) /* EOF */ From 5fa5503bb6485694bc6de6eab6b99dcd51ada918 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 20:34:18 -0700 Subject: [PATCH 31/45] small fixes; can build on mac --- ad4_shared/constants.h | 1 + banner.cpp | 2 +- main.cpp | 2 +- meson_log | 637 +++++++++++++++++++++++++++++++++++++++++ prototypes.h | 8 +- setflags.cpp | 2 +- 6 files changed, 645 insertions(+), 7 deletions(-) create mode 100644 meson_log diff --git a/ad4_shared/constants.h b/ad4_shared/constants.h index e7a6f53..dff321d 100644 --- a/ad4_shared/constants.h +++ b/ad4_shared/constants.h @@ -29,6 +29,7 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include "dpftoken.h" #include "partokens.h" + /****************************************************************************** * Name: constants.h * * Function: Automated Docking of Small Molecule to Macromolecule * diff --git a/banner.cpp b/banner.cpp index 4a25bd3..fe3090e 100644 --- a/banner.cpp +++ b/banner.cpp @@ -28,7 +28,7 @@ #include #include "autogrid.h" -void banner(const char *version_num, FILE *fp) +void banner(const char *version_num, FILE *logFile) { diff --git a/main.cpp b/main.cpp index d7ea335..5f1aec5 100644 --- a/main.cpp +++ b/main.cpp @@ -134,7 +134,7 @@ static double vect_normalize ( double v1[XYZ] ); // print_error() is used with error_level where // error_level is defined in autogrid.h -void print_error(FILE *fileptr, int error_level, const char *message) +void print_error(FILE *logFile, int error_level, const char *message) // print an error or informational message to a file-pointer or // standard error { diff --git a/meson_log b/meson_log new file mode 100644 index 0000000..393cc50 --- /dev/null +++ b/meson_log @@ -0,0 +1,637 @@ +[1/25] Generating default_parameters.h with a custom command (wrapped by meson to capture output) +[2/25] Compiling C++ object autogrid4.p/ad4_shared_printhms.cc.o +[3/25] Compiling C++ object autogrid4.p/ad4_shared_timesys.cc.o +[4/25] Compiling C++ object autogrid4.p/prHMSfixed.cpp.o +[5/25] Compiling C++ object autogrid4.p/ad4_shared_printdate.cc.o +[6/25] Compiling C++ object autogrid4.p/setflags.cpp.o +[7/25] Compiling C++ object autogrid4.p/strindex.cpp.o +[8/25] Compiling C++ object autogrid4.p/bondmanager.cpp.o +[9/25] Compiling C++ object autogrid4.p/ad4_shared_timesyshms.cc.o +[10/25] Compiling C++ object autogrid4.p/banner.cpp.o +[11/25] Compiling C++ object autogrid4.p/bhtree.cpp.o +../bhtree.cpp:386:9: warning: unused variable 'n' [-Wunused-variable] + 386 | int i,n; + | ^ +1 warning generated. +[12/25] Compiling C++ object autogrid4.p/parsetypes.cpp.o +../parsetypes.cpp:58:9: warning: variable 'index' set but not used [-Wunused-but-set-variable] + 58 | int index = 0; + | ^ +1 warning generated. +[13/25] Compiling C++ object autogrid4.p/gpfparser.cpp.o +[14/25] Compiling C++ object autogrid4.p/ad4_shared_parse_param_line.cc.o +[15/25] Compiling C++ object autogrid4.p/atom_parameter_manager.cpp.o +[16/25] Compiling C++ object autogrid4.p/distdepdiel.cpp.o +[17/25] Compiling C++ object autogrid4.p/ad4_shared_memalloc.cc.o +../ad4_shared/memalloc.cc:20:2: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 20 | sprintf(msg, "Unable to allocate memory for %s (%d bytes).", + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../ad4_shared/memalloc.cc:34:2: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 34 | sprintf(msg, "Unable to allocate memory for %s (%d elements of %d bytes each).", + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +2 warnings generated. +[18/25] Compiling C++ object autogrid4.p/ad4_shared_threadlog.cc.o +../ad4_shared/threadlog.cc:66:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 66 | sprintf(msg,"threadLogOpen thread number j %d < 0", j); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../ad4_shared/threadlog.cc:71:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 71 | sprintf(msg,"threadLogOpen thread number too large j %d >= max_threads %d", + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../ad4_shared/threadlog.cc:86:17: warning: 'tempnam' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of tempnam(3), it is highly recommended that you use mkstemp(3) instead. [-Wdeprecated-declarations] + 86 | tfilename[j] = tempnam(tempdir, "autod"); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:305:1: note: 'tempnam' has been explicitly marked deprecated here + 305 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of tempnam(3), it is highly recommended that you use mkstemp(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +3 warnings generated. +[19/25] Compiling C++ object autogrid4.p/ad4_shared_read_parameter_library.cc.o +../ad4_shared/read_parameter_library.cc:70:10: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 70 | sprintf(msg,"Sorry, I can't find or open %s\n", FN_parameter_library); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../ad4_shared/read_parameter_library.cc:100:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 100 | process( coeff_vdW, "van der Waals term") + | ^ +../ad4_shared/read_parameter_library.cc:87:21: note: expanded from macro 'process' + 87 | sprintf( msg, "%s: ERROR: Must supply a %s coefficient as a floating point number.\n\n", programname, string); \ + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../ad4_shared/read_parameter_library.cc:104:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 104 | process( coeff_hbond, "H-bonding term") + | ^ +../ad4_shared/read_parameter_library.cc:87:21: note: expanded from macro 'process' + 87 | sprintf( msg, "%s: ERROR: Must supply a %s coefficient as a floating point number.\n\n", programname, string); \ + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../ad4_shared/read_parameter_library.cc:108:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 108 | process( coeff_estat, "electrostatic term") + | ^ +../ad4_shared/read_parameter_library.cc:87:21: note: expanded from macro 'process' + 87 | sprintf( msg, "%s: ERROR: Must supply a %s coefficient as a floating point number.\n\n", programname, string); \ + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../ad4_shared/read_parameter_library.cc:112:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 112 | process( coeff_desolv, "desolvation term") + | ^ +../ad4_shared/read_parameter_library.cc:87:21: note: expanded from macro 'process' + 87 | sprintf( msg, "%s: ERROR: Must supply a %s coefficient as a floating point number.\n\n", programname, string); \ + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../ad4_shared/read_parameter_library.cc:116:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 116 | process( coeff_tors, "torsional term") + | ^ +../ad4_shared/read_parameter_library.cc:87:21: note: expanded from macro 'process' + 87 | sprintf( msg, "%s: ERROR: Must supply a %s coefficient as a floating point number.\n\n", programname, string); \ + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../ad4_shared/read_parameter_library.cc:120:17: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 120 | sprintf( msg, + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../ad4_shared/read_parameter_library.cc:211:5: warning: 'register' storage class specifier is deprecated and incompatible with C++17 [-Wdeprecated-register] + 211 | register int counter = 0; + | ^~~~~~~~ +../ad4_shared/read_parameter_library.cc:235:9: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 235 | sprintf(msg, "BUG: cannot determine %s parameter values \n",model_text); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../ad4_shared/read_parameter_library.cc:257:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 257 | process( coeff_vdW, "van der Waals term") + | ^ +../ad4_shared/read_parameter_library.cc:87:21: note: expanded from macro 'process' + 87 | sprintf( msg, "%s: ERROR: Must supply a %s coefficient as a floating point number.\n\n", programname, string); \ + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../ad4_shared/read_parameter_library.cc:261:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 261 | process( coeff_hbond, "H-bonding term") + | ^ +../ad4_shared/read_parameter_library.cc:87:21: note: expanded from macro 'process' + 87 | sprintf( msg, "%s: ERROR: Must supply a %s coefficient as a floating point number.\n\n", programname, string); \ + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../ad4_shared/read_parameter_library.cc:265:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 265 | process( coeff_estat, "electrostatic term") + | ^ +../ad4_shared/read_parameter_library.cc:87:21: note: expanded from macro 'process' + 87 | sprintf( msg, "%s: ERROR: Must supply a %s coefficient as a floating point number.\n\n", programname, string); \ + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../ad4_shared/read_parameter_library.cc:269:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 269 | process( coeff_desolv, "desolvation term") + | ^ +../ad4_shared/read_parameter_library.cc:87:21: note: expanded from macro 'process' + 87 | sprintf( msg, "%s: ERROR: Must supply a %s coefficient as a floating point number.\n\n", programname, string); \ + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../ad4_shared/read_parameter_library.cc:273:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 273 | process( coeff_tors, "torsional term") + | ^ +../ad4_shared/read_parameter_library.cc:87:21: note: expanded from macro 'process' + 87 | sprintf( msg, "%s: ERROR: Must supply a %s coefficient as a floating point number.\n\n", programname, string); \ + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../ad4_shared/read_parameter_library.cc:277:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 277 | sprintf(msg, + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../ad4_shared/read_parameter_library.cc:389:21: warning: unused function 'string_begins_with' [-Wunused-function] + 389 | static inline Boole string_begins_with(const char *const a, const char *const b) { + | ^~~~~~~~~~~~~~~~~~ +../ad4_shared/read_parameter_library.cc:396:21: warning: unused function 'string_ends_with' [-Wunused-function] + 396 | static inline Boole string_ends_with(const char *const a, const char *const b) { + | ^~~~~~~~~~~~~~~~ +17 warnings generated. +[20/25] Compiling C++ object autogrid4.p/calc_vina_potential.cpp.o +../calc_vina_potential.cpp:110:9: warning: variable 'hydrogen' set but not used [-Wunused-but-set-variable] + 110 | int hydrogen=-1; + | ^ +../calc_vina_potential.cpp:113:9: warning: variable 'oxygen' set but not used [-Wunused-but-set-variable] + 113 | int oxygen=-1; + | ^ +../calc_vina_potential.cpp:114:9: warning: variable 'nitrogen' set but not used [-Wunused-but-set-variable] + 114 | int nitrogen=-1; + | ^ +../calc_vina_potential.cpp:115:9: warning: variable 'fluorine' set but not used [-Wunused-but-set-variable] + 115 | int fluorine=-1; + | ^ +../calc_vina_potential.cpp:116:9: warning: variable 'chlorine' set but not used [-Wunused-but-set-variable] + 116 | int chlorine=-1; + | ^ +../calc_vina_potential.cpp:117:9: warning: variable 'bromine' set but not used [-Wunused-but-set-variable] + 117 | int bromine=-1; + | ^ +../calc_vina_potential.cpp:118:9: warning: variable 'iodine' set but not used [-Wunused-but-set-variable] + 118 | int iodine=-1; + | ^ +7 warnings generated. +[21/25] Compiling C++ object autogrid4.p/ad4_shared_targetfile.cc.o +[22/25] Compiling C++ object autogrid4.p/ad4_shared_stop.cc.o +[23/25] Compiling C++ object autogrid4.p/main.cpp.o +FAILED: autogrid4.p/main.cpp.o +/opt/homebrew/opt/llvm/bin/clang++ -Iautogrid4.p -I. -I.. -I../ad4_shared -fdiagnostics-color=always -D_LIBCPP_HARDENING_MODE=_LIBCPP_HARDENING_MODE_FAST -Wall -Winvalid-pch -std=c++11 -O3 -fopenmp -Wall -O3 -Wno-write-strings -DUSE_8A_NBCUTOFF -DUSE_DOUBLE '-DPACKAGE_BUGREPORT="autodock@scripps.edu"' -fopenmp -MD -MQ autogrid4.p/main.cpp.o -MF autogrid4.p/main.cpp.o.d -o autogrid4.p/main.cpp.o -c ../main.cpp +../main.cpp:669:8: error: no matching function for call to 'setflags' + 669 | (void) setflags( argc, argv, version_num, + | ^~~~~~~~ +../prototypes.h:33:5: note: candidate function not viable: 3rd argument ('const char *') would lose const qualifier + 33 | int setflags(int, char **, char *, int, int, int, FILE **); + | ^ ~~~~~~ +../main.cpp:852:28: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 852 | (void) sprintf( message, "Too many atoms in receptor PDBQT file %s line %d;", receptor_filename, lc ); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:854:28: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 854 | (void) sprintf( message, "-- the maximum number of atoms, AG_MAX_ATOMS, allowed is %d.", AG_MAX_ATOMS ); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:856:28: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 856 | (void) sprintf( message, "Increase the value in the \"#define AG_MAX_ATOMS %d\" line", AG_MAX_ATOMS ); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:865:28: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 865 | (void) sprintf( message, + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:892:28: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 892 | (void) sprintf( message, "ATOM/HETATM line bad x,y,z in receptor PDBQT file %s line %d;", receptor_filename, lc); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:928:21: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 928 | sprintf(message, + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:1000:24: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 1000 | (void) sprintf( message, "The number of atom types found in the receptor PDBQT (%d) does not match the number specified by the \"receptor_types\" command (%d) in the GPF!\n\n", receptor_types_ct, receptor_types_gpf_ct ); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:1011:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 1011 | (void) sprintf( message, "No partial atomic charges were found in the receptor PDBQT file %s!\n\n", receptor_filename ); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:1071:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 1071 | (void) sprintf( message, "can't create grid dimensions data file %s\n", AVS_fld_filename); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:1077:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 1077 | (void) sprintf( message, "can't create grid extrema data file %s\n", xyz_filename); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:1216:24: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 1216 | (void) sprintf( message, "unknown ligand atom type %s\nadd parameters for it to the parameter library first!\n", ligand_types[i]); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:1235:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 1235 | (void) sprintf( message, "Too many ligand atom types; there is not enough memory to create these maps. Try using fewer atom types than %d.\n", num_atom_maps); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:1414:24: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 1414 | (void) sprintf( message, "Unknown receptor type: \"%s\"\n -- Add parameters for it to the parameter library first!\n", receptor_atom_types[i]); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:1491:21: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 1491 | (void) sprintf(message, "Too many \"map\" keywords (%d); the \"ligand_types\" command declares only %d atom types.\nRemove a \"map\" keyword from the GPF.\n", num_maps, num_atom_maps); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:1500:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 1500 | (void) sprintf( message, "Cannot open grid map \"%s\" for writing.", gridmap[num_maps].map_filename); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:1522:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 1522 | (void) sprintf( message, "can't open file \"%s\" for writing electrostatic map.\n", gridmap[elecPE].map_filename); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:1543:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 1543 | (void) sprintf( message, "can't open file \"%s\" for writing desolvation map.\n", gridmap[dsolvPE].map_filename); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:1674:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 1674 | (void) sprintf( message, "can't open file \"%s\" for writing floating map.\n", floating_grid_filename); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:1692:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 1692 | (void) sprintf( message, "can't open file \"%s\" for writing constriction map.\n", constriction_grid_filename); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:1765:17: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 1765 | (void) sprintf( message, "syntax error, not 6 values in NBP_R_EPS line"); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:1784:23: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 1784 | (void) sprintf( message, "exponents xA and xB cannot be equal.\n"); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:1858:21: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 1858 | (void) sprintf( message, "Too few \"map\" keywords found for the number of ligand atom types.\n" ); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:1903:21: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 1903 | (void) sprintf( message, "Missing \"gridfld\" keyword."); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:2362:40: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 2362 | (void) sprintf ( message, "While calculating an H-O or H-N bond vector...\nAttempt to divide by zero was just prevented.\nAre the coordinates of atoms %d and %d the same?\n\n", ia + 1, ib + 1); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:2447:32: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 2447 | (void) sprintf( message, "Found an H-bonding O atom with three bonded atoms, atom serial number %d\n", ia + 1); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:2464:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 2464 | (void) sprintf( message, "Oxygen atom found with no bonded atoms, atom serial number %d, atom_type %d\n", ia + 1, atom_type[ia]); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:2478:28: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 2478 | (void) sprintf ( message, "At receptor carbonyl oxygen i1:\nAttempt to divide by zero was just prevented.\nAre the coordinates of atoms %d and %d the same?\n\n", ia + 1, i1 + 1); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:2497:40: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 2497 | (void) sprintf ( message, "At receptor carbonyl oxygen i2:\nAttempt to divide by zero was just prevented.\nAre the coordinates of atoms %d and %d the same?\n\n", i1 + 1, i2 + 1); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:2511:40: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 2511 | (void) sprintf ( message, "At receptor carbonyl oxygen C==O cross C-X:\n:Attempt to divide by zero was just prevented.\n\n" ); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:2558:32: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 2558 | (void) sprintf ( message, "At disordered hydroxyl:\nAttempt to divide by zero was just prevented.\nAre the coordinates of atoms %d and %d the same?\n\n", ia + 1, ib + 1); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:2571:32: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 2571 | (void) sprintf ( message, "At not disordered hydroxyl:\nAttempt to divide by zero was just prevented.\nAre the coordinates of atoms %d and %d the same?\n\n", i1 + 1, i2 + 1); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:2591:32: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 2591 | (void) sprintf ( message, "At disordered hydroxyl lone pair vector:\nAttempt to divide by zero was just prevented.\n\n" ); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:2628:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 2628 | (void) sprintf( message, "Nitrogen atom found with no bonded atoms, atom serial number %d\n",ia+1); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:2653:10: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 2653 | (void) sprintf ( message, "At atom %d N with %d bond%s:\nAttempt to divide by zero was just prevented.\nAre atoms %d and its bonded atoms co-planar?\n\n", + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:2836:99: warning: misleading indentation; statement is not part of the previous 'if' [-Wmisleading-indentation] + 2836 | fprintf(tlogFile, "Starting plane iz=%d icoord=%d z=%8.2f thread=%d\n", iz,icoord[Z],c[Z],thread);fflush(tlogFile); + | ^ +../main.cpp:2835:1: note: previous statement is here + 2835 | if(outlev>LOGRUNV) + | ^ +../main.cpp:3212:36: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 3212 | (void) sprintf ( message, + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../main.cpp:3521:18: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 3521 | (void) sprintf( message, "Problems writing grid maps - there may not be enough disk space.\n"); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +37 warnings and 1 error generated. +[24/25] Compiling C++ object autogrid4.p/check_size.cpp.o +../check_size.cpp:64:9: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 64 | sprintf(msg, "\n%s: Error! Negative number of %c-grid elements! Aborting.\n\n", programname, axischar); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../check_size.cpp:70:9: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 70 | sprintf(msg, "\n%s: Error!! 0 %c-grid elements!\n\n", programname, axischar); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +../check_size.cpp:75:9: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] + 75 | sprintf(msg, "\n%s: Error! Maximum number of %c-grid elements allowed is %d.\n", programname, axischar, MAX_GRID_PTS); + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here + 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") + | ^ +/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' + 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) + | ^ +3 warnings generated. +ninja: build stopped: subcommand failed. +INFO: autodetecting backend as ninja +INFO: calculating backend command to run: /opt/homebrew/bin/ninja diff --git a/prototypes.h b/prototypes.h index a0cfc3e..259aa86 100644 --- a/prototypes.h +++ b/prototypes.h @@ -30,16 +30,16 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. void banner( const char * version_num, FILE *fp ); -int setflags(int, char **, const char *, int, int, int, FILE **); +int setflags(int argc, char **argv, const char *version, int use_bhtree, int use_omp, int maxthreads, FILE **logFile); ParameterEntry * apm_find( const char key[] ); void apm_enter( const char key[], ParameterEntry value ); int check_size( int nelements, char axischar, FILE *fp ); int gpfparser( char line[LINE_LEN] ); -int main( int argc, char **argv ); -int parsetypes(char * line, char *words[], int maxwords); +int main( int argc, char **argv ); +int parsetypes(char * line, char *words[], int maxwords); void prHMSfixed( float t, FILE *fp ); void printdate( FILE *fp, int flag ); void printhms( float t ); -int strindex(const char s[], const char t[]) +int strindex(const char s[], const char t[]); /* EOF */ diff --git a/setflags.cpp b/setflags.cpp index 3ad3d6b..7db4250 100644 --- a/setflags.cpp +++ b/setflags.cpp @@ -44,7 +44,7 @@ extern int debug; /*----------------------------------------------------------------------------*/ -int setflags( int argc, char **argv, char *version, int use_bhtree, int use_omp, int maxthreads, FILE **logFile /* may be modified here */ ) +int setflags(int argc, char **argv, const char *version, int use_bhtree, int use_omp, int maxthreads, FILE **logFile) /*----------------------------------------------------------------------------*/ From 8ac47ca350b923c9db31ac4c7ec25158cc8c11d4 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 21:37:51 -0700 Subject: [PATCH 32/45] fix printdate --- ad4_shared/printdate.cc | 2 +- ad4_shared/printdate.h | 2 +- prototypes.h | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/ad4_shared/printdate.cc b/ad4_shared/printdate.cc index 215a976..1008742 100644 --- a/ad4_shared/printdate.cc +++ b/ad4_shared/printdate.cc @@ -41,7 +41,7 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include "printdate.h" // this source file is shared by AutoDock and AutoGrid -void printdate( FILE *const fp, const int flag ) +void printdate(FILE *fp, int flag) { time_t tn; /* tn = "time_now" */ char *StringTimeDate; diff --git a/ad4_shared/printdate.h b/ad4_shared/printdate.h index ace6ff2..91734ac 100644 --- a/ad4_shared/printdate.h +++ b/ad4_shared/printdate.h @@ -32,5 +32,5 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. #include "autocomm.h" -void printdate( FILE *const fp, const int flag ); +void printdate(FILE *fp, int flag); #endif diff --git a/prototypes.h b/prototypes.h index 259aa86..caf1925 100644 --- a/prototypes.h +++ b/prototypes.h @@ -38,7 +38,7 @@ int gpfparser( char line[LINE_LEN] ); int main( int argc, char **argv ); int parsetypes(char * line, char *words[], int maxwords); void prHMSfixed( float t, FILE *fp ); -void printdate( FILE *fp, int flag ); +void printdate(FILE *fp, int flag); void printhms( float t ); int strindex(const char s[], const char t[]); From d2485af5836020ad841a02afeb2ad13fac7f08d2 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 21:47:26 -0700 Subject: [PATCH 33/45] fix setup_parameter_library --- ad4_shared/read_parameter_library.cc | 6 +++--- ad4_shared/read_parameter_library.h | 20 ++++++++++++++------ 2 files changed, 17 insertions(+), 9 deletions(-) diff --git a/ad4_shared/read_parameter_library.cc b/ad4_shared/read_parameter_library.cc index 60acdb7..ff229a9 100644 --- a/ad4_shared/read_parameter_library.cc +++ b/ad4_shared/read_parameter_library.cc @@ -199,9 +199,9 @@ void read_parameter_library( } // while there is another line of parameters to read in } -void setup_parameter_library( FILE *logFile, const int outlev, - const char *const model_text, const Unbound_Model unbound_model, - Linear_FE_Model *AD4) +void setup_parameter_library(FILE *logFile, int outlev, + const char *model_text, Unbound_Model unbound_model, + Linear_FE_Model *AD4) { static ParameterEntry thisParameter; char parameter_library_line[LINE_LEN]; diff --git a/ad4_shared/read_parameter_library.h b/ad4_shared/read_parameter_library.h index 181127e..fc8e3a7 100644 --- a/ad4_shared/read_parameter_library.h +++ b/ad4_shared/read_parameter_library.h @@ -36,13 +36,21 @@ void read_parameter_library( Linear_FE_Model *AD4 ); +#ifdef __cplusplus +extern "C" { +#endif + void setup_parameter_library( - FILE *logFile, - const int outlev, - const char * model_text, - const Unbound_Model unbound_model, - Linear_FE_Model *AD4 - ); + FILE *logFile, + int outlev, + const char *model_text, + Unbound_Model unbound_model, + Linear_FE_Model *AD4 +); + +#ifdef __cplusplus +} +#endif // The returned string is not supposed to be changed const char * report_parameter_library(); From 5b1392f918027f213d55198309f851cbde6bbc0a Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 21:54:05 -0700 Subject: [PATCH 34/45] fix read_parameter_library.h --- ad4_shared/read_parameter_library.h | 76 ++++++++++++++--------------- 1 file changed, 38 insertions(+), 38 deletions(-) diff --git a/ad4_shared/read_parameter_library.h b/ad4_shared/read_parameter_library.h index fc8e3a7..5e6dc09 100644 --- a/ad4_shared/read_parameter_library.h +++ b/ad4_shared/read_parameter_library.h @@ -24,41 +24,41 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ -#ifndef _READ_PARAMETER_LIBRARY -#define _READ_PARAMETER_LIBRARY - -#include "autocomm.h" - -void read_parameter_library( - FILE *logFile, - const int outlev, - const char *const FN_parameter_library, - Linear_FE_Model *AD4 - ); - -#ifdef __cplusplus -extern "C" { -#endif - -void setup_parameter_library( - FILE *logFile, - int outlev, - const char *model_text, - Unbound_Model unbound_model, - Linear_FE_Model *AD4 -); - -#ifdef __cplusplus -} -#endif - -// The returned string is not supposed to be changed -const char * report_parameter_library(); - -void setup_distdepdiel( FILE *logFile, - const int outlev, - EnergyTables *const ptr_ad_energy_tables // Holds vdw+Hb, desolvation & dielectric lookup tables - ); - - -#endif + #ifndef _READ_PARAMETER_LIBRARY + #define _READ_PARAMETER_LIBRARY + + #include "autocomm.h" + + #ifdef __cplusplus + extern "C" { + #endif + + void read_parameter_library( + FILE *logFile, + int outlev, + const char *FN_parameter_library, + Linear_FE_Model *AD4 + ); + + void setup_parameter_library( + FILE *logFile, + int outlev, + const char *model_text, + Unbound_Model unbound_model, + Linear_FE_Model *AD4 + ); + + const char *report_parameter_library(); + + void setup_distdepdiel( + FILE *logFile, + int outlev, + EnergyTables *ptr_ad_energy_tables // Holds vdw+Hb, desolvation & dielectric lookup tables + ); + + #ifdef __cplusplus + } + #endif + + #endif /* _READ_PARAMETER_LIBRARY */ + \ No newline at end of file From 9c176f294dd20865b325f796ef0db0243a64024c Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 22:11:58 -0700 Subject: [PATCH 35/45] add extern C to read_parameter_library.cc --- ad4_shared/read_parameter_library.cc | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/ad4_shared/read_parameter_library.cc b/ad4_shared/read_parameter_library.cc index ff229a9..1592417 100644 --- a/ad4_shared/read_parameter_library.cc +++ b/ad4_shared/read_parameter_library.cc @@ -47,6 +47,7 @@ static Boole string_ends_with(const char *const a, const char *const b); static char parameter_library[MAX_CHARS]; +extern "C" { void read_parameter_library( FILE *logFile, const int outlev, @@ -199,6 +200,7 @@ void read_parameter_library( } // while there is another line of parameters to read in } + void setup_parameter_library(FILE *logFile, int outlev, const char *model_text, Unbound_Model unbound_model, Linear_FE_Model *AD4) @@ -382,6 +384,8 @@ void setup_parameter_library(FILE *logFile, int outlev, } // while there is another line of parameters to read in } +} // extern "C" + const char * report_parameter_library() { return parameter_library; } From 4f2fb1c921e9ffa063bfc51971e187ea342748bd Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 22:22:08 -0700 Subject: [PATCH 36/45] optionally, allow build into self-contained .exe --- meson.build | 13 ++++++++++--- 1 file changed, 10 insertions(+), 3 deletions(-) diff --git a/meson.build b/meson.build index c09f4ab..d4f4d9d 100644 --- a/meson.build +++ b/meson.build @@ -1,3 +1,6 @@ +option('static_runtime', type: 'boolean', value: false, + description: 'Link with the static MSVC runtime to produce a self-contained .exe') + project('autogrid', 'cpp', version: '4.2.8', default_options: ['cpp_std=c++11', 'buildtype=release'] @@ -16,10 +19,14 @@ openmp_dep = dependency('openmp', required: false) # OpenMP if available # Compiler flags if cc.get_id() == 'msvc' + static_runtime = get_option('static_runtime') + runtime_flag = static_runtime ? '/MT' : '/MD' + common_flags = [ - '/W3', # Equivalent to -Wall - '/O2', # Optimization - '/DWIN32', # Define WIN32 macro + '/W3', + '/O2', + runtime_flag, + '/DWIN32', '/DUSE_8A_NBCUTOFF', '/DUSE_DOUBLE', '/DPACKAGE_BUGREPORT="autodock@scripps.edu"' From fe71a979955ac7aeb3f6e3d79d1dd04050dbb6a5 Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 22:23:52 -0700 Subject: [PATCH 37/45] fix option order in meson.build --- meson.build | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/meson.build b/meson.build index d4f4d9d..87aee05 100644 --- a/meson.build +++ b/meson.build @@ -1,11 +1,12 @@ -option('static_runtime', type: 'boolean', value: false, - description: 'Link with the static MSVC runtime to produce a self-contained .exe') - project('autogrid', 'cpp', version: '4.2.8', default_options: ['cpp_std=c++11', 'buildtype=release'] ) +# Optionally, allow MSVC build into self-contained .exe +option('static_runtime', type: 'boolean', value: false, + description: 'Link with the static MSVC runtime to produce a self-contained .exe') + # Define the compiler cc = meson.get_compiler('cpp') From 311cd11402b8716a664ee50ce0d3827e254133bc Mon Sep 17 00:00:00 2001 From: Amy He Date: Fri, 18 Apr 2025 22:26:19 -0700 Subject: [PATCH 38/45] force build into self-contained .exe --- meson.build | 8 +++----- 1 file changed, 3 insertions(+), 5 deletions(-) diff --git a/meson.build b/meson.build index 87aee05..534f2f5 100644 --- a/meson.build +++ b/meson.build @@ -3,10 +3,6 @@ project('autogrid', 'cpp', default_options: ['cpp_std=c++11', 'buildtype=release'] ) -# Optionally, allow MSVC build into self-contained .exe -option('static_runtime', type: 'boolean', value: false, - description: 'Link with the static MSVC runtime to produce a self-contained .exe') - # Define the compiler cc = meson.get_compiler('cpp') @@ -20,7 +16,9 @@ openmp_dep = dependency('openmp', required: false) # OpenMP if available # Compiler flags if cc.get_id() == 'msvc' - static_runtime = get_option('static_runtime') + # Force static MSVC runtime to produce a self-contained .exe + # To change this, manually switch '/MT' to '/MD' below + static_runtime = true runtime_flag = static_runtime ? '/MT' : '/MD' common_flags = [ From 6bc46a07a914cc84fb4615d0727d993b6811e3eb Mon Sep 17 00:00:00 2001 From: Amy He Date: Sat, 19 Apr 2025 21:58:02 -0700 Subject: [PATCH 39/45] minimize diff --- ad4_shared/read_parameter_library.h | 75 ++-- meson_log | 637 ---------------------------- 2 files changed, 37 insertions(+), 675 deletions(-) delete mode 100644 meson_log diff --git a/ad4_shared/read_parameter_library.h b/ad4_shared/read_parameter_library.h index 5e6dc09..f4a4dcf 100644 --- a/ad4_shared/read_parameter_library.h +++ b/ad4_shared/read_parameter_library.h @@ -24,41 +24,40 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ - #ifndef _READ_PARAMETER_LIBRARY - #define _READ_PARAMETER_LIBRARY - - #include "autocomm.h" - - #ifdef __cplusplus - extern "C" { - #endif - - void read_parameter_library( - FILE *logFile, - int outlev, - const char *FN_parameter_library, - Linear_FE_Model *AD4 - ); - - void setup_parameter_library( - FILE *logFile, - int outlev, - const char *model_text, - Unbound_Model unbound_model, - Linear_FE_Model *AD4 - ); - - const char *report_parameter_library(); - - void setup_distdepdiel( - FILE *logFile, - int outlev, - EnergyTables *ptr_ad_energy_tables // Holds vdw+Hb, desolvation & dielectric lookup tables - ); - - #ifdef __cplusplus - } - #endif - - #endif /* _READ_PARAMETER_LIBRARY */ - \ No newline at end of file +#ifndef _READ_PARAMETER_LIBRARY +#define _READ_PARAMETER_LIBRARY + +#include "autocomm.h" + +#ifdef __cplusplus +extern "C" { +#endif + +void read_parameter_library( + FILE *logFile, + int outlev, + const char *FN_parameter_library, + Linear_FE_Model *AD4 +); + +void setup_parameter_library( + FILE *logFile, + int outlev, + const char *model_text, + Unbound_Model unbound_model, + Linear_FE_Model *AD4 +); + +const char *report_parameter_library(); + +void setup_distdepdiel( + FILE *logFile, + int outlev, + EnergyTables *ptr_ad_energy_tables // Holds vdw+Hb, desolvation & dielectric lookup tables +); + +#ifdef __cplusplus +} +#endif + +#endif /* _READ_PARAMETER_LIBRARY */ diff --git a/meson_log b/meson_log deleted file mode 100644 index 393cc50..0000000 --- a/meson_log +++ /dev/null @@ -1,637 +0,0 @@ -[1/25] Generating default_parameters.h with a custom command (wrapped by meson to capture output) -[2/25] Compiling C++ object autogrid4.p/ad4_shared_printhms.cc.o -[3/25] Compiling C++ object autogrid4.p/ad4_shared_timesys.cc.o -[4/25] Compiling C++ object autogrid4.p/prHMSfixed.cpp.o -[5/25] Compiling C++ object autogrid4.p/ad4_shared_printdate.cc.o -[6/25] Compiling C++ object autogrid4.p/setflags.cpp.o -[7/25] Compiling C++ object autogrid4.p/strindex.cpp.o -[8/25] Compiling C++ object autogrid4.p/bondmanager.cpp.o -[9/25] Compiling C++ object autogrid4.p/ad4_shared_timesyshms.cc.o -[10/25] Compiling C++ object autogrid4.p/banner.cpp.o -[11/25] Compiling C++ object autogrid4.p/bhtree.cpp.o -../bhtree.cpp:386:9: warning: unused variable 'n' [-Wunused-variable] - 386 | int i,n; - | ^ -1 warning generated. -[12/25] Compiling C++ object autogrid4.p/parsetypes.cpp.o -../parsetypes.cpp:58:9: warning: variable 'index' set but not used [-Wunused-but-set-variable] - 58 | int index = 0; - | ^ -1 warning generated. -[13/25] Compiling C++ object autogrid4.p/gpfparser.cpp.o -[14/25] Compiling C++ object autogrid4.p/ad4_shared_parse_param_line.cc.o -[15/25] Compiling C++ object autogrid4.p/atom_parameter_manager.cpp.o -[16/25] Compiling C++ object autogrid4.p/distdepdiel.cpp.o -[17/25] Compiling C++ object autogrid4.p/ad4_shared_memalloc.cc.o -../ad4_shared/memalloc.cc:20:2: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 20 | sprintf(msg, "Unable to allocate memory for %s (%d bytes).", - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../ad4_shared/memalloc.cc:34:2: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 34 | sprintf(msg, "Unable to allocate memory for %s (%d elements of %d bytes each).", - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -2 warnings generated. -[18/25] Compiling C++ object autogrid4.p/ad4_shared_threadlog.cc.o -../ad4_shared/threadlog.cc:66:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 66 | sprintf(msg,"threadLogOpen thread number j %d < 0", j); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../ad4_shared/threadlog.cc:71:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 71 | sprintf(msg,"threadLogOpen thread number too large j %d >= max_threads %d", - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../ad4_shared/threadlog.cc:86:17: warning: 'tempnam' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of tempnam(3), it is highly recommended that you use mkstemp(3) instead. [-Wdeprecated-declarations] - 86 | tfilename[j] = tempnam(tempdir, "autod"); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:305:1: note: 'tempnam' has been explicitly marked deprecated here - 305 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of tempnam(3), it is highly recommended that you use mkstemp(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -3 warnings generated. -[19/25] Compiling C++ object autogrid4.p/ad4_shared_read_parameter_library.cc.o -../ad4_shared/read_parameter_library.cc:70:10: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 70 | sprintf(msg,"Sorry, I can't find or open %s\n", FN_parameter_library); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../ad4_shared/read_parameter_library.cc:100:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 100 | process( coeff_vdW, "van der Waals term") - | ^ -../ad4_shared/read_parameter_library.cc:87:21: note: expanded from macro 'process' - 87 | sprintf( msg, "%s: ERROR: Must supply a %s coefficient as a floating point number.\n\n", programname, string); \ - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../ad4_shared/read_parameter_library.cc:104:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 104 | process( coeff_hbond, "H-bonding term") - | ^ -../ad4_shared/read_parameter_library.cc:87:21: note: expanded from macro 'process' - 87 | sprintf( msg, "%s: ERROR: Must supply a %s coefficient as a floating point number.\n\n", programname, string); \ - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../ad4_shared/read_parameter_library.cc:108:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 108 | process( coeff_estat, "electrostatic term") - | ^ -../ad4_shared/read_parameter_library.cc:87:21: note: expanded from macro 'process' - 87 | sprintf( msg, "%s: ERROR: Must supply a %s coefficient as a floating point number.\n\n", programname, string); \ - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../ad4_shared/read_parameter_library.cc:112:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 112 | process( coeff_desolv, "desolvation term") - | ^ -../ad4_shared/read_parameter_library.cc:87:21: note: expanded from macro 'process' - 87 | sprintf( msg, "%s: ERROR: Must supply a %s coefficient as a floating point number.\n\n", programname, string); \ - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../ad4_shared/read_parameter_library.cc:116:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 116 | process( coeff_tors, "torsional term") - | ^ -../ad4_shared/read_parameter_library.cc:87:21: note: expanded from macro 'process' - 87 | sprintf( msg, "%s: ERROR: Must supply a %s coefficient as a floating point number.\n\n", programname, string); \ - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../ad4_shared/read_parameter_library.cc:120:17: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 120 | sprintf( msg, - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../ad4_shared/read_parameter_library.cc:211:5: warning: 'register' storage class specifier is deprecated and incompatible with C++17 [-Wdeprecated-register] - 211 | register int counter = 0; - | ^~~~~~~~ -../ad4_shared/read_parameter_library.cc:235:9: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 235 | sprintf(msg, "BUG: cannot determine %s parameter values \n",model_text); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../ad4_shared/read_parameter_library.cc:257:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 257 | process( coeff_vdW, "van der Waals term") - | ^ -../ad4_shared/read_parameter_library.cc:87:21: note: expanded from macro 'process' - 87 | sprintf( msg, "%s: ERROR: Must supply a %s coefficient as a floating point number.\n\n", programname, string); \ - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../ad4_shared/read_parameter_library.cc:261:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 261 | process( coeff_hbond, "H-bonding term") - | ^ -../ad4_shared/read_parameter_library.cc:87:21: note: expanded from macro 'process' - 87 | sprintf( msg, "%s: ERROR: Must supply a %s coefficient as a floating point number.\n\n", programname, string); \ - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../ad4_shared/read_parameter_library.cc:265:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 265 | process( coeff_estat, "electrostatic term") - | ^ -../ad4_shared/read_parameter_library.cc:87:21: note: expanded from macro 'process' - 87 | sprintf( msg, "%s: ERROR: Must supply a %s coefficient as a floating point number.\n\n", programname, string); \ - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../ad4_shared/read_parameter_library.cc:269:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 269 | process( coeff_desolv, "desolvation term") - | ^ -../ad4_shared/read_parameter_library.cc:87:21: note: expanded from macro 'process' - 87 | sprintf( msg, "%s: ERROR: Must supply a %s coefficient as a floating point number.\n\n", programname, string); \ - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../ad4_shared/read_parameter_library.cc:273:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 273 | process( coeff_tors, "torsional term") - | ^ -../ad4_shared/read_parameter_library.cc:87:21: note: expanded from macro 'process' - 87 | sprintf( msg, "%s: ERROR: Must supply a %s coefficient as a floating point number.\n\n", programname, string); \ - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../ad4_shared/read_parameter_library.cc:277:3: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 277 | sprintf(msg, - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../ad4_shared/read_parameter_library.cc:389:21: warning: unused function 'string_begins_with' [-Wunused-function] - 389 | static inline Boole string_begins_with(const char *const a, const char *const b) { - | ^~~~~~~~~~~~~~~~~~ -../ad4_shared/read_parameter_library.cc:396:21: warning: unused function 'string_ends_with' [-Wunused-function] - 396 | static inline Boole string_ends_with(const char *const a, const char *const b) { - | ^~~~~~~~~~~~~~~~ -17 warnings generated. -[20/25] Compiling C++ object autogrid4.p/calc_vina_potential.cpp.o -../calc_vina_potential.cpp:110:9: warning: variable 'hydrogen' set but not used [-Wunused-but-set-variable] - 110 | int hydrogen=-1; - | ^ -../calc_vina_potential.cpp:113:9: warning: variable 'oxygen' set but not used [-Wunused-but-set-variable] - 113 | int oxygen=-1; - | ^ -../calc_vina_potential.cpp:114:9: warning: variable 'nitrogen' set but not used [-Wunused-but-set-variable] - 114 | int nitrogen=-1; - | ^ -../calc_vina_potential.cpp:115:9: warning: variable 'fluorine' set but not used [-Wunused-but-set-variable] - 115 | int fluorine=-1; - | ^ -../calc_vina_potential.cpp:116:9: warning: variable 'chlorine' set but not used [-Wunused-but-set-variable] - 116 | int chlorine=-1; - | ^ -../calc_vina_potential.cpp:117:9: warning: variable 'bromine' set but not used [-Wunused-but-set-variable] - 117 | int bromine=-1; - | ^ -../calc_vina_potential.cpp:118:9: warning: variable 'iodine' set but not used [-Wunused-but-set-variable] - 118 | int iodine=-1; - | ^ -7 warnings generated. -[21/25] Compiling C++ object autogrid4.p/ad4_shared_targetfile.cc.o -[22/25] Compiling C++ object autogrid4.p/ad4_shared_stop.cc.o -[23/25] Compiling C++ object autogrid4.p/main.cpp.o -FAILED: autogrid4.p/main.cpp.o -/opt/homebrew/opt/llvm/bin/clang++ -Iautogrid4.p -I. -I.. -I../ad4_shared -fdiagnostics-color=always -D_LIBCPP_HARDENING_MODE=_LIBCPP_HARDENING_MODE_FAST -Wall -Winvalid-pch -std=c++11 -O3 -fopenmp -Wall -O3 -Wno-write-strings -DUSE_8A_NBCUTOFF -DUSE_DOUBLE '-DPACKAGE_BUGREPORT="autodock@scripps.edu"' -fopenmp -MD -MQ autogrid4.p/main.cpp.o -MF autogrid4.p/main.cpp.o.d -o autogrid4.p/main.cpp.o -c ../main.cpp -../main.cpp:669:8: error: no matching function for call to 'setflags' - 669 | (void) setflags( argc, argv, version_num, - | ^~~~~~~~ -../prototypes.h:33:5: note: candidate function not viable: 3rd argument ('const char *') would lose const qualifier - 33 | int setflags(int, char **, char *, int, int, int, FILE **); - | ^ ~~~~~~ -../main.cpp:852:28: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 852 | (void) sprintf( message, "Too many atoms in receptor PDBQT file %s line %d;", receptor_filename, lc ); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:854:28: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 854 | (void) sprintf( message, "-- the maximum number of atoms, AG_MAX_ATOMS, allowed is %d.", AG_MAX_ATOMS ); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:856:28: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 856 | (void) sprintf( message, "Increase the value in the \"#define AG_MAX_ATOMS %d\" line", AG_MAX_ATOMS ); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:865:28: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 865 | (void) sprintf( message, - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:892:28: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 892 | (void) sprintf( message, "ATOM/HETATM line bad x,y,z in receptor PDBQT file %s line %d;", receptor_filename, lc); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:928:21: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 928 | sprintf(message, - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:1000:24: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 1000 | (void) sprintf( message, "The number of atom types found in the receptor PDBQT (%d) does not match the number specified by the \"receptor_types\" command (%d) in the GPF!\n\n", receptor_types_ct, receptor_types_gpf_ct ); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:1011:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 1011 | (void) sprintf( message, "No partial atomic charges were found in the receptor PDBQT file %s!\n\n", receptor_filename ); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:1071:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 1071 | (void) sprintf( message, "can't create grid dimensions data file %s\n", AVS_fld_filename); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:1077:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 1077 | (void) sprintf( message, "can't create grid extrema data file %s\n", xyz_filename); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:1216:24: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 1216 | (void) sprintf( message, "unknown ligand atom type %s\nadd parameters for it to the parameter library first!\n", ligand_types[i]); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:1235:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 1235 | (void) sprintf( message, "Too many ligand atom types; there is not enough memory to create these maps. Try using fewer atom types than %d.\n", num_atom_maps); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:1414:24: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 1414 | (void) sprintf( message, "Unknown receptor type: \"%s\"\n -- Add parameters for it to the parameter library first!\n", receptor_atom_types[i]); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:1491:21: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 1491 | (void) sprintf(message, "Too many \"map\" keywords (%d); the \"ligand_types\" command declares only %d atom types.\nRemove a \"map\" keyword from the GPF.\n", num_maps, num_atom_maps); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:1500:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 1500 | (void) sprintf( message, "Cannot open grid map \"%s\" for writing.", gridmap[num_maps].map_filename); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:1522:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 1522 | (void) sprintf( message, "can't open file \"%s\" for writing electrostatic map.\n", gridmap[elecPE].map_filename); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:1543:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 1543 | (void) sprintf( message, "can't open file \"%s\" for writing desolvation map.\n", gridmap[dsolvPE].map_filename); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:1674:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 1674 | (void) sprintf( message, "can't open file \"%s\" for writing floating map.\n", floating_grid_filename); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:1692:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 1692 | (void) sprintf( message, "can't open file \"%s\" for writing constriction map.\n", constriction_grid_filename); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:1765:17: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 1765 | (void) sprintf( message, "syntax error, not 6 values in NBP_R_EPS line"); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:1784:23: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 1784 | (void) sprintf( message, "exponents xA and xB cannot be equal.\n"); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:1858:21: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 1858 | (void) sprintf( message, "Too few \"map\" keywords found for the number of ligand atom types.\n" ); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:1903:21: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 1903 | (void) sprintf( message, "Missing \"gridfld\" keyword."); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:2362:40: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 2362 | (void) sprintf ( message, "While calculating an H-O or H-N bond vector...\nAttempt to divide by zero was just prevented.\nAre the coordinates of atoms %d and %d the same?\n\n", ia + 1, ib + 1); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:2447:32: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 2447 | (void) sprintf( message, "Found an H-bonding O atom with three bonded atoms, atom serial number %d\n", ia + 1); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:2464:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 2464 | (void) sprintf( message, "Oxygen atom found with no bonded atoms, atom serial number %d, atom_type %d\n", ia + 1, atom_type[ia]); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:2478:28: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 2478 | (void) sprintf ( message, "At receptor carbonyl oxygen i1:\nAttempt to divide by zero was just prevented.\nAre the coordinates of atoms %d and %d the same?\n\n", ia + 1, i1 + 1); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:2497:40: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 2497 | (void) sprintf ( message, "At receptor carbonyl oxygen i2:\nAttempt to divide by zero was just prevented.\nAre the coordinates of atoms %d and %d the same?\n\n", i1 + 1, i2 + 1); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:2511:40: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 2511 | (void) sprintf ( message, "At receptor carbonyl oxygen C==O cross C-X:\n:Attempt to divide by zero was just prevented.\n\n" ); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:2558:32: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 2558 | (void) sprintf ( message, "At disordered hydroxyl:\nAttempt to divide by zero was just prevented.\nAre the coordinates of atoms %d and %d the same?\n\n", ia + 1, ib + 1); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:2571:32: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 2571 | (void) sprintf ( message, "At not disordered hydroxyl:\nAttempt to divide by zero was just prevented.\nAre the coordinates of atoms %d and %d the same?\n\n", i1 + 1, i2 + 1); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:2591:32: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 2591 | (void) sprintf ( message, "At disordered hydroxyl lone pair vector:\nAttempt to divide by zero was just prevented.\n\n" ); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:2628:20: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 2628 | (void) sprintf( message, "Nitrogen atom found with no bonded atoms, atom serial number %d\n",ia+1); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:2653:10: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 2653 | (void) sprintf ( message, "At atom %d N with %d bond%s:\nAttempt to divide by zero was just prevented.\nAre atoms %d and its bonded atoms co-planar?\n\n", - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:2836:99: warning: misleading indentation; statement is not part of the previous 'if' [-Wmisleading-indentation] - 2836 | fprintf(tlogFile, "Starting plane iz=%d icoord=%d z=%8.2f thread=%d\n", iz,icoord[Z],c[Z],thread);fflush(tlogFile); - | ^ -../main.cpp:2835:1: note: previous statement is here - 2835 | if(outlev>LOGRUNV) - | ^ -../main.cpp:3212:36: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 3212 | (void) sprintf ( message, - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../main.cpp:3521:18: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 3521 | (void) sprintf( message, "Problems writing grid maps - there may not be enough disk space.\n"); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -37 warnings and 1 error generated. -[24/25] Compiling C++ object autogrid4.p/check_size.cpp.o -../check_size.cpp:64:9: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 64 | sprintf(msg, "\n%s: Error! Negative number of %c-grid elements! Aborting.\n\n", programname, axischar); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../check_size.cpp:70:9: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 70 | sprintf(msg, "\n%s: Error!! 0 %c-grid elements!\n\n", programname, axischar); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -../check_size.cpp:75:9: warning: 'sprintf' is deprecated: This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead. [-Wdeprecated-declarations] - 75 | sprintf(msg, "\n%s: Error! Maximum number of %c-grid elements allowed is %d.\n", programname, axischar, MAX_GRID_PTS); - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/stdio.h:180:1: note: 'sprintf' has been explicitly marked deprecated here - 180 | __deprecated_msg("This function is provided for compatibility reasons only. Due to security concerns inherent in the design of sprintf(3), it is highly recommended that you use snprintf(3) instead.") - | ^ -/Library/Developer/CommandLineTools/SDKs/MacOSX14.sdk/usr/include/sys/cdefs.h:218:48: note: expanded from macro '__deprecated_msg' - 218 | #define __deprecated_msg(_msg) __attribute__((__deprecated__(_msg))) - | ^ -3 warnings generated. -ninja: build stopped: subcommand failed. -INFO: autodetecting backend as ninja -INFO: calculating backend command to run: /opt/homebrew/bin/ninja From 538e6d848363d386da9531d92ac56b27e653412d Mon Sep 17 00:00:00 2001 From: Amy He Date: Sat, 19 Apr 2025 21:58:54 -0700 Subject: [PATCH 40/45] add mainpost1.28.cpp back, although not used --- mainpost1.28.cpp | 3678 ++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 3678 insertions(+) create mode 100644 mainpost1.28.cpp diff --git a/mainpost1.28.cpp b/mainpost1.28.cpp new file mode 100644 index 0000000..9aef710 --- /dev/null +++ b/mainpost1.28.cpp @@ -0,0 +1,3678 @@ +/* + + $Id: mainpost1.28.cpp,v 1.160 2021/04/04 18:10:56 mp Exp $ + + AutoGrid + +Copyright (C) 2009 The Scripps Research Institute. All rights reserved. + + AutoGrid is a Trade Mark of The Scripps Research Institute. + + This program is free software; you can redistribute it and/or + modify it under the terms of the GNU General Public License + as published by the Free Software Foundation; either version 2 + of the License, or (at your option) any later version. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU General Public License for more details. + + You should have received a copy of the GNU General Public License + along with this program; if not, write to the Free Software + Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. + + */ + +#include +#include /* long sysconf(int name) */ +#include +#include /* tolower,isascii,isdigit */ +#ifdef NOTNEEDED +#ifdef _WIN32 +#include +#include "util.h" +#endif +#endif + +#include +#include +#include +#include +#include +#include // for bzero() on Solaris +#include +#include +#ifndef HAVE_SYSCONF +#include "mingw_sysconf.h" // for sysconf(_SC_CLK_TCK) and possibly gethostname +#endif + +#include +#include +#include + + +/* the BOINC API header file */ +#ifdef BOINC + +#include "diagnostics.h" +#include "boinc_api.h" +#include "filesys.h" // boinc_fopen(), etc... */ + +#endif + +#include "autogrid.h" +#include "autoglobal.h" +#include "autocomm.h" +#include "bondmanager.h" +#include "constants.h" +#include "distdepdiel.h" +#include "memalloc.h" // malloc_t() and calloc_t() +#include "read_parameter_library.h" +#include "threadlog.h" +#include "timesys.h" +#include "timesyshms.h" + +// M Sanner 2015 add bhtree to speed up calculation using spatial hashing +#include "bhtree.h" + +extern Real idct; + +// round() is a C99 function and not universally available +// Required to round %.3f consistently on different platforms +#ifdef HAVE_ROUND +#define round3dp(x) ((round((x)*1000.0L))/1000.0L) +#else +#define round3dp(x) (( floor((x)*1000.0 + 0.5)) / 1000.0) +#endif + +// convenience macro for plural counts in log files: +#define plural(i) ( (i)==1?"":"s" ) +// convenience macro for string equality +#define streq(a,b) (strcmp((a),(b))==0) + +// macros and private functions for 3-D distance work: +#define xyzxyzdist(a,b) ( hypot( ((a)[X]-(b)[X]), hypot(((a)[Y]-(b)[Y]), ((a)[Z]-(b)[Z])))) +#define vect3len(a) ( hypot( (a)[X], hypot( (a)[Y], (a)[Z]))) +static double vect_sub_normalize ( double vresult[XYZ], double v1[XYZ], double v2[XYZ] ); +static double vect_normalize ( double v1[XYZ] ); + +// distance_gt: +// shortcut return TRUE if any X,Y,Z component > limit; else returns FALSE +// and sets dc[] to components a-b and d to actual distance. +// a, b, and dc are 3-element vectors (const a,b) ; limit and d are scalars. +// NOTE dc and d are correctly set ONLY if macro returns TRUE +// CAUTION limit must be positive or zero +#define distance_gt(a, b, limit, dc, d) (\ + (dc[X] = (a)[X] - (b)[X]) > (limit) || \ + dc[X] < -(limit) || \ + (dc[Y] = (a)[Y] - (b)[Y]) > (limit) || \ + dc[Y] < -(limit) || \ + (dc[Z] = (a)[Z] - (b)[Z]) > (limit) || \ + dc[Z] < -(limit) , ((d = vect3len(dc))>(limit))) + +// distance_le: +// shortcut return FALSE if any X,Y,Z component > limit; else returns TRUE +// and sets dc[] to components a-b and d to actual distance. +// a, b, and dc are 3-element vectors (const a,b); limit and d are scalars. +// NOTE dc and d are correctly set ONLY if macro returns TRUE +// CAUTION limit must be positive or zero +#define distance_le(a, b, limit, dc, d) (\ + (dc[X] = (a)[X] - (b)[X]) <= (limit) && \ + dc[X] >= -(limit) && \ + (dc[Y] = (a)[Y] - (b)[Y]) <= (limit) && \ + dc[Y] >= -(limit) && \ + (dc[Z] = (a)[Z] - (b)[Z]) <= (limit) && \ + dc[Z] >= -(limit) , ((d = vect3len(dc)) <=(limit))) + +// print_error() is used with error_level where +// error_level is defined in autogrid.h + +void print_error( FILE *logFile, int error_level, char *message) + // print an error or informational message to a file-pointer or + // standard error +{ + char output_message[LINE_LEN]; + char *tag; + + switch ( error_level ) { + case FATAL_ERROR: + tag = "ERROR"; + break; + case AG_ERROR: + case WARNING: + tag = "WARNING"; + break; + default: + case INFORMATION: + tag = "INFORMATION"; + break; + case SUGGESTION: + tag = "SUGGESTION"; + break; + } + + (void) snprintf( output_message, sizeof output_message, + "\n%s: %s: %s\n", programname, tag, message); + + // Records all messages in the logFile. + (void) fprintf( logFile, "%s\n", output_message); + fflush(logFile); + + // send only errors and fatal errors to stderr, not warnings + switch ( error_level ) { + case AG_ERROR: + case FATAL_ERROR: + (void) fprintf( stderr, "%s\n", output_message); + break; + } + + // If this is a fatal error, exit now. + if (error_level == FATAL_ERROR) { + (void) fprintf( logFile, "\n%s: Unsuccessful Completion.\n", programname); + exit( EXIT_FAILURE ); // POSIX, defined in stdlib.h (usually 1) + } +} + +/* fopen rewrite to either use BOINC api or normal system call */ +FILE *ad_fopen(const char *path, const char *mode, FILE *logFile) +{ + FILE *filep; +#ifdef BOINC + int rc; + char resolved_name[512]; + rc = boinc_resolve_filename(path, resolved_name, sizeof(resolved_name)); + if (rc){ + fprintf(stderr, "BOINC_ERROR: cannot open filename.%s\n",path); + boinc_finish(rc); /* back to BOINC core */ + } + // Then open the file with boinc_fopen() not just fopen() + filep = boinc_fopen(resolved_name, mode); +#else + filep = fopen(path,mode); +#endif + return filep; +} + +static int get_rec_index(const char key[]); +// to support use_vina_potential +static int get_map_index(const char key[]); + +#ifdef _OPENMP +/* M Pique */ +#include + // MAXTHREADS is max number of hardware threads to use for computation. +#define MAXTHREADS 32 +#else +#define omp_get_thread_num() (0) +#define omp_get_max_threads() (1) +#define MAXTHREADS 1 +#endif + +int main( int argc, char **argv ) + +/******************************************************************************/ +/* Name: main (executable's name is "autogrid4"). */ +/* Function: Calculation of interaction energy grids for Autodock. */ +/* Directional H_bonds from Goodford: */ +/* Distance dependent dielectric after Mehler and Solmajer. */ +/* Charge-based desolvation */ +/*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */ +/* */ +/* Authors: Garrett Matthew Morris, Ruth Huey, David S. Goodsell */ +/* */ +/* The Scripps Research Institute */ +/* Department of Molecular Biology, MB5 */ +/* 10550 North Torrey Pines Road */ +/* La Jolla, CA 92037-1000. */ +/* */ +/* e-mail: garrett@scripps.edu */ +/* rhuey@scripps.edu */ +/* goodsell@scripps.edu */ +/* */ +/* Helpful suggestions and advice: */ +/* Arthur J. Olson */ +/* Bruce Duncan, Yng Chen, Michael Pique, Victoria Roberts */ +/* Lindy Lindstrom */ +/* */ +/* Date: 07/07/04 */ +/* */ +/* Inputs: Control file, receptor PDBQT file, parameter file */ +/* Returns: Atomic affinity, desolvation and electrostatic grid maps. */ +/* Globals: NDIEL, MAX_MAPS */ +/* increased from 8 to 16 6/4/2004 */ +/* */ +/* Modification Record */ +/* Date Inits Comments */ +/* 07/06/89 DSG FORTRAN implementation */ +/* 07/05/92 GMM C translation */ +/* 20/09/95 GMM/DSG AutoGrid3 */ +/* 07/07/04 DSG/RH AutoGrid4 */ +/******************************************************************************/ + +/* Note: 21/03/03 GMM note: ATOM_MAPS is no longer used here; was used for + * is_covalent and is_hbonder, but these are now folded into the MapObject + * and arrayed up to MAX_MAPS (currently). MAX_MAPS is always larger than + * ATOM_MAPS, so this is safe. */ + +{ +/* use vina potential function instead of autodock4 potential function for grid calculations */ +/* EXPERIMENTAL FUNCTION: NOT SUPPORTED */ +const int use_vina_potential = FALSE; + +/* for associative dictionary storing parameters by autogrid 'type' */ +/*see atom_parameter_manager.c */ +static ParameterEntry thisparm; +ParameterEntry * found_parm; +static char FN_parameter_library[MAX_CHARS]; // the AD4 parameters .dat file name +bool parameter_library_found = FALSE; + + + +/* LIGAND: + * maximum is MAX_MAPS (really ATOM_MAPS) */ +/*each type is now at most two characters plus '\0'*/ +char ligand_types[MAX_MAPS][3]; /* one entry for each atom map, so two for separate_desolvation_maps */ + +/*array of ptrs used to parse input line*/ +char * ligand_atom_types[MAX_MAPS]; + +/*malloc this after the number of receptor types is parsed*/ +static EnergyTables et; + + +/* the mapObject gridmap[] holds metadata about each map. + AutoGrid map working storage is in "energy", allocated later +*/ +typedef struct mapObject { + int atom_type; /*corresponds to receptor numbers????*/ + int map_index; + int is_covalent; + int is_hbonder; + FILE *map_fileptr; + char map_filename[MAX_CHARS]; + char type[3]; /*eg HD or OA or NA or N*/ + double energy_max; + double energy_min; + double *energy; // allocated n1[X]*n1[Y]*n1[Z]*sizeof(map element [double]) + double vol_probe; + double solpar_probe; + /*new 6/28*/ + double Rij; + double epsij; /* already weighted by coeff_vdW */ + hbond_type hbond; /*hbonding character: */ + double Rij_hb; + double epsij_hb; /* already weighted by coeff_hbond */ + /*per receptor type parameters, ordered as in receptor_types*/ + double cA[NUM_RECEPTOR_TYPES], cB[NUM_RECEPTOR_TYPES];/*coefficients if specified in gpf*/ + double nbp_r[NUM_RECEPTOR_TYPES]; /*radius of energy-well minimum*/ + double nbp_eps[NUM_RECEPTOR_TYPES];/*depth of energy-well minimum*/ + int xA[NUM_RECEPTOR_TYPES]; /*generally 12*/ + int xB[NUM_RECEPTOR_TYPES]; /*6 for non-hbonders 10 for h-bonders*/ + int hbonder[NUM_RECEPTOR_TYPES]; +} MapObject; + +MapObject *gridmap = NULL; /* was statically assigned MapObject gridmap[MAX_MAPS]; */ +// convenience macro for indexing into energy array +// Z varies slowest (plane), then Y (rows), then X fastest (columns) +// usage: gridmap[mapnum].energy[(mapindex(ix,iy,iz)] = value; +#define mapindex2(ix,iy) ( (ix) + ((iy)*n1[X]) ) +#define mapindex(ix,iy,iz) ( (ix) + n1[X] * ( (iy) + n1[Y] * (iz) ) ) + +// two kinds of "distance" grids, distinct from the affinity grids +static double *r_min; /* allocated full [z][y][x] for floating grid */ +static int *c_count; /* allocated full [z][y][x] for constriction grid */ + +/*variables for RECEPTOR:*/ +/*each type is now at most two characters, eg 'NA\0'*/ +/*NB: these are sparse arrays, some entries are not set */ +char receptor_types[NUM_RECEPTOR_TYPES][3]; +/* number of different receptor atom types declared on receptor_types line in GPF */ +int receptor_types_gpf_ct = 0; +int has_receptor_types_in_gpf = 0; +/* number of different receptor atom types actually found in receptor PDBQT */ +int receptor_types_ct = 0; +/* array of numbers of each type */ +/*NB: this is a sparse int array, some entries are 0*/ +int receptor_atom_type_count[NUM_RECEPTOR_TYPES]; +int lc; /* receptor pdbqt file line counter */ + +/*array of ptrs used to parse input line*/ +char * receptor_atom_types[NUM_RECEPTOR_TYPES]; + +// M Sanner 2015 BHTREE +const double BH_collision_dist=1.5; // supported only with USE_BHTREE so far, but defined here anyway for simplicity +#ifdef USE_BHTREE + BHtree *bht; + BHpoint **BHat; +// MP next is strictly for debug +//#define BH_collision_dist 3.0 +#define BH_cutoff_dist NBC + int *closeAtomsIndices[MAXTHREADS]; + float *closeAtomsDistances[MAXTHREADS]; +// M Sanner 2015 BHTREE END +#endif + +/* AG_MAX_ATOMS */ +/* changed these from "double" to "static" to reduce stack usage - MPique 2012 */ +static double charge[AG_MAX_ATOMS]; +static double vol[AG_MAX_ATOMS]; +static double solpar[AG_MAX_ATOMS]; +/*integers are simpler!*/ +static int atom_type[AG_MAX_ATOMS]; +static hbond_type hbond[AG_MAX_ATOMS]; +static bool disorder[AG_MAX_ATOMS]; +static char * hbtname[] = { "D0", "DS", "D1", "AS", "A1", "A2", "AD", "??" }; /* for table printouts only */ + +// two arrays added 2018-11 for tracking h-bond donor/acceptor neighborhoods +// TODO MP make these dynamic and allocated only if disorder_h flag is true +static int nbonds[AG_MAX_ATOMS]; +static int bonded[AG_MAX_ATOMS][AG_MAX_NBONDS]; + +static int rexp[AG_MAX_ATOMS]; +static double coord[AG_MAX_ATOMS][XYZ]; + +// two arrays that hold a 3-D vector for each atom (often empty): +static double rvector[AG_MAX_ATOMS][XYZ]; +static double rvector2[AG_MAX_ATOMS][XYZ]; + /* + (Comments by M Pique 2018-11-20 based on reading the existing code; + these document my reading of the code before some reorganization + to improve the disorder_h function): + + Setting of rvector and rvector2 (both are initally empty - all zeros; + results are always attempted to be normalized): + if an atom (ib) is near an atom (ia) of class: (4 cases) + 1. hbond[ia] == 2 ; D1 hydrogen bond donor (ia) + rvector[ia] is set to vector hydrogen donor TO + the other atom (ib) [i.e. ib-ia] + 2. hbond[ia] == 5 ; A2 oxygen (ia) + if the oxygen has zero bonds, a warning will be issued. + rvector[ia] and rvector2[ia] will remain empty. + if the oxygen has exactly one bond it is assumed to be a carbon (atom i1) + thus the O (ia) is a Carbonyl Oxygen O=C-X + rvector[ia] is set to vector C to O [i.e., O-C: ia-i1] + and a third atom X (i2), bonded to the carbon is found. + rvector2[ia] is set to the cross product i2-i1 and O=C rvector + (C=O cross C-X gives the lone pair plane normal). + if a third atom is not found, rvector2 will be empty. + if the oxygen has exactly two bonds (i1, i2) it is Hydroxyl or Ether Oxygen X1-O-X2 + The 'disorder_h' global boolean option controls the behavior. + if disorder_h and exactly one of (i1, i2) is hydrogen, atom (ib) is + set to the one that is carbon or arom_carbon (if it is). + rvector[ia] is set to the vector (ib) to O [ia-ib]; + rvector2[ia] will be empty. + else [i.e., if 'not disorder_h', or neither of (i1, i2) is hydrogen, + or i1 and i2 are the same type], + rvector2[ia] is set to the vector (i1)=(i2), the lone pair plane + rvector[ia] is set to vector from the oxygen to between the lone pairs + if the oxygen has three or more bonds, only the first two are considered + and a warning will be issued. + 3. hbond[ia] == 4 ; A1 directional nitrogen acceptor (ia) + if the nitrogen has zero bonds, a warning will be issued. + rvector[ia] and rvector2[ia] will remain empty. + if the nitrogen has one to three bonds + (Azide Nitrogen :N=C-X , X1-N=X2, or ...) + rvector[ia] := vector to N from mean_position(i1,i2,i3) + rvector2[ia] remains empty + if the nitrogen has four or more bonds, only the first three are considered + but no warning will be issued. + Otherwise rvector[ia] remains empty. + + Use of rvector, rvector2: for each grid point, for each atom ia + if disorder_h && disorder[ia] && atom_type[ia] == hydrogen, ignore (ia) completly + + For other atoms, set 'rdon','racc', 'Hramp' (for gridpoint) + based on atom (ia) class: + + 1. hbond[ia] == 2 ; D1 hydrogen bond donor (ia) + ia-th receptor atom = Hydrogen => receptor H-bond donor, OH or NH. + Uses dot product of rvector[ia] and rvector[closest hydrogen to grid point]. + Does not use rvector2 + 2. hbond[ia] == 4; A1, Directional N acceptor (ia) + Uses dot product of rvector[ia] and grid point-to-ia + Does not use rvector2 + 3. hbond[ia] == 5 ; A2, receptor H-bond acceptor, oxygen. + if not disorder[ia] uses dot product of rvector[ia] and rvector2[ia] + if disorder[ia] "cylindrically disordered hydroxyl", + Uses dot product of rvector[ia] and grid point-to-ia + Does not use rvector2 + After this point, rvector[ia] and rvector2[ia] are unused + + + At this grid point, for each map_index type + if gridmap[map_index].is_hbonder [.hbond>0: DS,D1,AS,A1,A2,AD] + "current map_index PROBE forms H-bonds" + sets 'rsph' based on atom ia type and map_index, range 0..1 + (4 cases, with disorder a subcase of 1.) + + 1. if gridmap[map_index].hbond=={3,5,6} [AS or A2 or AD] + && hbond[ia]=={1,2,6} [DS or D1 or AD] + "PROBE can be an H-BOND ACCEPTOR" + if disorder[ia] + gridmap.energy += ...[r-1.10][ hydrogen][map_index] * Hramp * + (racc + (1. - racc)*rsph) + else gridmap.energy += ...[r][atom_type[ia]][map_index] * Hramp * + (racc + (1. - racc)*rsph) + + 2. elseif gridmap[map_index].hbond=={4,6} [A1 or AD] + && hbond[ia]=={1,2,6} [DS or D1 or AD] + sets gridmap{min,max,flag} from 'racc,rsph', + not depending on disorder, + does not set gridmap.energy + + 3. elseif gridmap[map_index].hbond=={1,2,6} [DS or D1 or AD] + && hbond[ia]>2 [{3,4,5,6}: AS or A1 or A2 or AD] + "PROBE is H-BOND DONOR" + sets gridmap{min,max,flag} from 'rdon,rsph', + not depending on disorder, + does not set gridmap.energy + + 4. else + "hbonder PROBE-ia cannot form a H-bond" + sets gridmap.energy not depending on disorder. + + else [if not is_hbonder] + "PROBE does not form H-bonds" + sets gridmap.energy not depending on disorder (as in case 4. above) + */ + +static int hbond_12[AG_MAX_ATOMS], nhbond_12; // indices of hbond[ia]==1 or 2; count + + +/* receptor atom type number for autodock4 potential*/ +static int hydrogen, nonHB_hydrogen, carbon, arom_carbon, + oxygen, nitrogen, nonHB_nitrogen, sulphur, nonHB_sulphur, + bromine, chlorine, fluorine, iodine; + +/*canned ligand atom type number for vina_potential*/ +int map_hydrogen, map_carbon, map_arom_carbon, map_oxygen, map_nitrogen; +int map_nonHB_hydrogen, map_nonHB_nitrogen, map_sulphur, map_nonHB_sulphur; +int map_chlorine, map_bromine, map_fluorine, map_iodine; +/* XYZ */ +double cext[XYZ]; +double cgridmax[XYZ]; +double cgridmin[XYZ]; +double cmax[XYZ]; +double cmin[XYZ]; +double csum[XYZ]; +double cmean[XYZ]={0.,0.,0.}; /* receptor mean atom coords */ +double center[XYZ]; +double covpos[XYZ]={0.,0.,0.}; /* Cartesian-coordinate of covalent affinity well. */ +int nelements[XYZ]; +static int n1[XYZ]; /* nelements[i]+1: static to detect 'not set yet' */ +int ne[XYZ]; /* floor (nelements[i]/2) */ + +/* MAX_CHARS: made static so will have strlen == 0 if not set */ +static char AVS_fld_filename[MAX_CHARS]; +static char floating_grid_filename[MAX_CHARS]; +static char constriction_grid_filename[MAX_CHARS]; +static char host_name[MAX_CHARS]; +static char receptor_filename[MAX_CHARS]; +static char xyz_filename[MAX_CHARS]; + +/* LINE_LEN */ +char message[LINE_LEN]; +char line[LINE_LEN]; +char GPF_line[LINE_LEN]; +int length = LINE_LEN; + +/* NDIEL (old name MAX_DIST) for dielectric and desolvation interactions */ +/* NEINT - for vdW and Hb interactions */ +double energy_smooth[NEINT]; + +int nthreads=1; /* for OpenMP */ +int iz; /* plane-counter */ + +char atom_name[6]; +char token[LINE_LEN]; +////bool warned = false; +static const char xyz[] = "xyz"; // used to print headings + +static FILE *receptor_fileptr, + *AVS_fld_fileptr, + *xyz_fileptr, + *floating_grid_fileptr, + *constriction_grid_fileptr; + +/*for NEW3 desolvation terms*/ +double solpar_q = .01097; /*unweighted value restored 3:9:05 */ +/*double solpar_q = 0.0013383; =.01097 * 0.122*/ + +Linear_FE_Model AD4; // set in setup_parameter_library and read_parameter_library +double q_tot = 0.0; +double diel, invdielcal=0.;//expected never used if uninitialized +double PI_halved; +double q_max = -BIG, q_min = BIG; +double r_smooth = 0.5; //NEW ON BY DEFAULT Feb2012 +double spacing = 0.375; /* One quarter of a C-C bond length. */ +double covhalfwidth = 1.0; +double covbarrier = 1000.0; +const double ln_half = log(0.5); + +#ifndef PACKAGE_VERSION +static char * version_num = "4.2.7.x"; +#else +static char * version_num = PACKAGE_VERSION; +#endif + +const double factor=332.0L; /* Used to convert between calories and SI units */ + +/*int num_rec_types = 0;*/ + +float timeRemaining = 0.; + +int num_atom_types = 0; /* number of ligand atom types, from "ligand_types" keyword */ +int num_atom_maps = 0; /* number of ligand atom maps, from "ligand_types" keyword but larger if separate_desolvation_maps */ +int num_maps = 0; /* number of "map", "elecmap", or "dsolvmap" keywords handled so far */ +int elecPE = -1; /* index (num_maps value) for electrostatic map, if requested */ +int dsolvPE = -1; /* index (num_maps value) for desolvation map, if requested */ +bool separate_desolvation_maps = FALSE; /* write affinity and desolvation into successive maps instead of summing */ + +int num_distance_maps=0; // floating grid and/or constriction grid +bool floating_grid = FALSE; // Untested for a long time - M Pique 2015 +bool constriction_grid = FALSE; // Added July 2020 - M Pique +double constriction_distance_cutoff = 7.5; // change with constriction_distance_cutoff GPF statement + +bool dddiel = FALSE, disorder_h = FALSE; +bool map_receptor_interior = FALSE; // default with USE_BHTREE is to fast-skip over grid points within the receptor + // set the value to be reported in the atomic affinity maps for interior grid points +#define INTERIOR_VALUE 9999. +int fprintf_retval = 0; +int GPF_keyword = -1; +int indcom = 0; +int infld; +int nDone = 0; +int problem_wrt = FALSE; +//MP int xA, xB; + + +int outlev = LOGFORADT; + +#define INIT_NUM_GRID_PTS -1 +int num_grid_points_per_map = INIT_NUM_GRID_PTS; + +int num_receptor_atoms=0; +static long clktck = 0; + +Clock job_start; +Clock job_end; +struct tms tms_job_start; +struct tms tms_job_end; + + + +for (int i=0; i %s", GPF_line); + print_error( logFile, WARNING, "Unrecognized keyword in grid parameter file.\n" ); + continue; /* while fgets GPF_line... */ + + case GPF_NULL: + case GPF_COMMENT: + (void) fprintf( logFile, "GPF> %s", GPF_line); + break; + + default: + (void) fprintf( logFile, "GPF> %s", GPF_line); + indcom = strindex( GPF_line, "#"); + if (indcom != -1) { + GPF_line[ indcom ] = '\0'; /* Truncate str. at the comment */ + } + (void) fflush( logFile); + break; + + } /* first switch */ + +/******************************************************************************/ + + /* This second switch interprets the current GPF line. */ + + switch( GPF_keyword ) { + +/******************************************************************************/ + + case GPF_NULL: + case GPF_COMMENT: + break; + +/******************************************************************************/ + + case GPF_RECEPTOR: + /* read in the receptor filename */ + + (void) sscanf( GPF_line, "%*s %s", receptor_filename); + if ( 0==strlen(receptor_filename)) { + print_error( logFile, FATAL_ERROR, "No name specified for receptor filename"); + } + (void) fprintf( logFile, "\nReceptor Input File :\t%s\n\nReceptor Atom Type Assignments:\n\n", receptor_filename); + + /* try to open receptor file */ + if ( (receptor_fileptr = ad_fopen(receptor_filename, "r", logFile)) == NULL ) { + (void) snprintf( message, sizeof message, "can't find or open receptor PDBQT file \"%s\".\n", receptor_filename); + print_error( logFile, FATAL_ERROR, message ); + } + + /* start to read in the lines of the receptor file */ + num_receptor_atoms = 0; + lc = 0; /* receptor pdbqt file line counter */ + while ( (fgets(line, length, receptor_fileptr)) != NULL ) { + lc++; + if (equal(line, "ATOM ") || /* Amino Acid or DNA/RNA atoms */ + equal(line, "HETATM") || /* Non-standard heteroatoms */ + equal(line, "CHAR")) { /* Partial Atomic Charge - not a PDB record */ + /* Check that there aren't too many atoms... */ + if (num_receptor_atoms >= AG_MAX_ATOMS) { + (void) sprintf( message, "Too many atoms in receptor PDBQT file %s line %d;", receptor_filename, lc ); + print_error( logFile, AG_ERROR, message ); + (void) sprintf( message, "-- the maximum number of atoms, AG_MAX_ATOMS, allowed is %d.", AG_MAX_ATOMS ); + print_error( logFile, AG_ERROR, message ); + (void) sprintf( message, "Increase the value in the \"#define AG_MAX_ATOMS %d\" line", AG_MAX_ATOMS ); + print_error( logFile, SUGGESTION, message ); + print_error( logFile, SUGGESTION, "in the source file \"autogrid.h\", and re-compile AutoGrid." ); + (void) fflush( logFile); + // FATAL_ERROR will cause AutoGrid to exit... + print_error( logFile, FATAL_ERROR, "Sorry, AutoGrid cannot continue."); + } /* endif */ + /* Check that line is long enough */ + if (strlen(line) < 78) { + (void) sprintf( message, + "ATOM/HETATM line is too short in receptor PDBQT file %s line %d;", + receptor_filename, lc ); + print_error( logFile, FATAL_ERROR, message ); + } + + (void) strncpy( atom_name, &line[12], 4); + /* atom_name is declared as an array of 6 characters, + * the PDB atom name is 4 characters (C indices 0, 1, 2 and 3) + * but let's ensure that the fifth character (C index 4) + * is a null character, which terminates the string. */ + atom_name[4] = '\0'; + + /* Output the serial number of this atom... */ + if(outlev>=LOGRECREAD) + (void) fprintf( logFile, "Atom no. %2d, \"%s\"", num_receptor_atoms + 1, atom_name); + /* Read in this receptor atom's coordinates,partial charges, and + * solvation parameters in PDBQS format... */ + char field[10], field1[10], field2[10], field3[10]; + + (void) strncpy(field1, &line[30], 8); field[8] = '\0'; + (void) strncpy(field2, &line[38], 8); field[8] = '\0'; + (void) strncpy(field3, &line[46], 8); field[8] = '\0'; + if ( 3 != + sscanf(field1, "%lf", &coord[num_receptor_atoms][X]) + + sscanf(field2, "%lf", &coord[num_receptor_atoms][Y]) + + sscanf(field3, "%lf", &coord[num_receptor_atoms][Z]) ) { + (void) sprintf( message, "ATOM/HETATM line bad x,y,z in receptor PDBQT file %s line %d;", receptor_filename, lc); + print_error( logFile, FATAL_ERROR, message ); + } + + /* Output the coordinates of this atom... */ + if(outlev>=LOGRECREAD) + (void) fprintf( logFile, " at (%.3lf, %.3lf, %.3lf), ", + coord[num_receptor_atoms][X], coord[num_receptor_atoms][Y], coord[num_receptor_atoms][Z]); + + /*1:CHANGE HERE: need to set up vol and solpar*/ + (void) strncpy(field, &line[70], 6); field[6] = '\0'; + (void) sscanf(field, "%lf", &charge[num_receptor_atoms]); + //printf("new type is: %s\n", &line[77]); + (void) strncpy(field, &line[77], 2); field[2] = '\0'; + (void) sscanf(field, "%s", thisparm.autogrid_type); + found_parm = apm_find(thisparm.autogrid_type); + if ( found_parm != NULL ) { + //(void) fprintf ( logFile, "DEBUG: found_parm->rec_index = %d, ->xs_radius= %f", found_parm->rec_index, found_parm->xs_radius); + if ( found_parm->rec_index < 0 ) { + strcpy( receptor_types[ receptor_types_ct ], found_parm->autogrid_type ); + found_parm->rec_index = receptor_types_ct++; + //(void) fprintf ( logFile, "DEBUG: found_parm->rec_index => %d", found_parm->rec_index ); + } + atom_type[num_receptor_atoms] = found_parm->rec_index; + solpar[num_receptor_atoms] = found_parm->solpar; + vol[num_receptor_atoms] = found_parm->vol; + hbond[num_receptor_atoms] = found_parm->hbond; /*NON=0, DS,D1, AS, A1, A2, AD */ /* N3P: added AD*/ + // build list of "hbond" atoms to speed search M Pique Oct 2015 + if(hbond[num_receptor_atoms]==1 || hbond[num_receptor_atoms]==2) + hbond_12[nhbond_12++] = num_receptor_atoms; +#ifdef DEBUG + printf("%d:key=%s, type=%d,solpar=%f,vol=%f\n",num_receptor_atoms,thisparm.autogrid_type, atom_type[num_receptor_atoms],solpar[num_receptor_atoms],vol[num_receptor_atoms]); +#endif + ++receptor_atom_type_count[found_parm->rec_index]; + } else { + char message[1000]; + sprintf(message, + "\n\nreceptor file contains unknown type: '%s line %d'\nadd parameters for it to the parameter library first\n", + thisparm.autogrid_type, lc); + print_error(logFile, FATAL_ERROR, message); + } + + /* if from pdbqs: convert cal/molA**3 to kcal/molA**3 */ + /*solpar[num_receptor_atoms] *= 0.001;*/ + + q_max = max(q_max, charge[num_receptor_atoms]); + q_min = min(q_min, charge[num_receptor_atoms]); + + if (atom_name[0] == ' ') { + /* truncate the first character... */ + atom_name[0] = atom_name[1]; + atom_name[1] = atom_name[2]; + atom_name[2] = atom_name[3]; + atom_name[3] = '\0'; + } else if (isascii(atom_name[0])&& isdigit(atom_name[0]) && + atom_name[1] == 'H' ) { + /* Assume this is the 'mangled' name of a hydrogen atom, + * after the atom name has been changed from 'HD21' to '1HD2' + * for example. + * + * [0-9]H\(.\)\(.\) + * 0 1 2 3 + * : : : : + * V V V V + * tmp 0 1 2 + * tmp + * : + * V + * 0 1 2 3 + * : : : : + * V V V V + * H\(.\)\(.\)[0-9] + */ + char temp_char = atom_name[0]; + atom_name[0] = atom_name[1]; + atom_name[1] = atom_name[2]; + atom_name[2] = atom_name[3]; + atom_name[3] = temp_char; + } + + /* Tell the user what you thought this atom was... */ + if(outlev>=LOGRECREAD) + (void) fprintf( logFile, " was assigned atom type \"%s\" (rec_index= %d, atom_type= %d).\n", found_parm->autogrid_type, found_parm->rec_index, atom_type[num_receptor_atoms]); + + /* Count the number of each atom type */ + /*++receptor_atom_type_count[ atom_type[num_receptor_atoms] ];*/ + + /* Keep track of the extents of the receptor */ + for (int i = 0; i < XYZ; i++) { + cmax[i] = max(cmax[i], coord[num_receptor_atoms][i]); + cmin[i] = min(cmin[i], coord[num_receptor_atoms][i]); + csum[i] += coord[num_receptor_atoms][i]; + } + /* Total up the partial charges as we go... */ + q_tot += charge[num_receptor_atoms]; + + /* Increment the atom counter */ + num_receptor_atoms++; + + } /* endif */ + } /* endwhile */ + /* Finished reading in the lines of the receptor file */ + (void) fclose( receptor_fileptr); + if ( has_receptor_types_in_gpf == 1 ) { + // Check that the number of atom types found in the receptor PDBQT + // file match the number parsed in by the "receptor_types" command + // in the GPF; if they do not match, exit! + if ( receptor_types_ct != receptor_types_gpf_ct ) { + (void) sprintf( message, "The number of atom types found in the receptor PDBQT (%d) does not match the number specified by the \"receptor_types\" command (%d) in the GPF!\n\n", receptor_types_ct, receptor_types_gpf_ct ); + print_error( logFile, FATAL_ERROR, message ); + // FATAL_ERROR will cause AutoGrid to exit... + } + } + /* Update the total number of atoms in the receptor */ + (void) fprintf( logFile, "\nMaximum partial atomic charge found = %+.3lf e\n", q_max); + (void) fprintf( logFile, "Minimum partial atomic charge found = %+.3lf e\n\n", q_min); + (void) fflush( logFile); + /* Check there are partial charges... */ + if (q_max == 0. && q_min == 0.) { + (void) sprintf( message, "No partial atomic charges were found in the receptor PDBQT file %s!\n\n", receptor_filename ); + print_error( logFile, FATAL_ERROR, message ); + // FATAL_ERROR will cause AutoGrid to exit... + } /* if there are no charges EXIT*/ + + for (int ia = 0; ia < num_receptor_atoms; ia++) { + rexp[ia] = 0; + } + + (void) fprintf( logFile, "Atom\tAtom\tNumber of this Type\n"); + (void) fprintf( logFile, "Type\t ID \t in Receptor\n"); + (void) fprintf( logFile, "____\t____\t___________________\n"); + /*2. CHANGE HERE: need to count number of each receptor_type*/ + for (int ia = 0; ia < receptor_types_ct; ia++) { + //i = 0; + if(receptor_atom_type_count[ia]!=0){ + (void) fprintf( logFile, " %d\t %s\t\t%6d\n", (ia), receptor_types[ia], receptor_atom_type_count[ia]); + //i++; + }; + } + (void) fprintf( logFile, "\nTotal number of atoms :\t\t%d atoms \n", num_receptor_atoms); + (void) fprintf( logFile, "Total charge :\t\t\t%.2lf e\n", q_tot); + (void) fprintf( logFile, "\n\nReceptor coordinates fit within the following volume:\n\n"); + (void) fprintf( logFile, " _______(%.1lf, %.1lf, %.1lf)\n", cmax[X], cmax[Y], cmax[Z]); + (void) fprintf( logFile, " /| /|\n"); + (void) fprintf( logFile, " / | / |\n"); + (void) fprintf( logFile, " /______/ |\n"); + (void) fprintf( logFile, " | |___|__| Midpoint = (%.1lf, %.1lf, %.1lf)\n", (cmax[X] + cmin[X])/2., (cmax[Y] + cmin[Y])/2., (cmax[Z] + cmin[Z])/2.); + (void) fprintf( logFile, " | / | /\n"); + (void) fprintf( logFile, " | / | /\n"); + (void) fprintf( logFile, " |/_____|/\n"); + (void) fprintf( logFile, "(%.1lf, %.1lf, %.1lf) \n", cmin[X], cmin[Y], cmin[Z]); + (void) fprintf( logFile, "\nMaximum coordinates :\t\t(%.3lf, %.3lf, %.3lf)\n", cmax[X], cmax[Y], cmax[Z]); + (void) fprintf( logFile, "Minimum coordinates :\t\t(%.3lf, %.3lf, %.3lf)\n\n", cmin[X], cmin[Y], cmin[Z]); + (void) fprintf( logFile, "\n"); + cmean[0] = csum[0] / (double)num_receptor_atoms; + cmean[1] = csum[1] / (double)num_receptor_atoms; + cmean[2] = csum[2] / (double)num_receptor_atoms; + (void) fflush( logFile); + + break; + +/******************************************************************************/ + + case GPF_GRIDFLD: + (void) sscanf( GPF_line, "%*s %s", AVS_fld_filename); + if ( 0==strlen(AVS_fld_filename)) { + print_error( logFile, FATAL_ERROR, "No name specified for AVS_fld_filename"); + } + infld = strindex( AVS_fld_filename, ".fld"); + if (infld == -1) { + print_error( logFile, FATAL_ERROR, "Grid data file needs the extension \".fld\" for AVS input\n\n" ); + } else { + infld = strindex( AVS_fld_filename, "fld"); + (void) strcpy(xyz_filename, AVS_fld_filename); + xyz_filename[infld] = 'x'; + xyz_filename[infld + 1] = 'y'; + xyz_filename[infld + 2] = 'z'; + } + if ( (AVS_fld_fileptr = ad_fopen(AVS_fld_filename, "w", logFile)) == NULL ) { + (void) sprintf( message, "can't create grid dimensions data file %s\n", AVS_fld_filename); + print_error( logFile, FATAL_ERROR, message ); + } else { + (void) fprintf( logFile, "\nCreating (AVS-readable) grid maps file : %s\n", AVS_fld_filename); + } + if ( (xyz_fileptr = ad_fopen(xyz_filename, "w", logFile)) == NULL ) { + (void) sprintf( message, "can't create grid extrema data file %s\n", xyz_filename); + print_error( logFile, FATAL_ERROR, message ); + } else { + (void) fprintf( logFile, "\nCreating (AVS-readable) grid-coordinates extrema file : %s\n\n", xyz_filename); + } + (void) fflush( logFile); + break; + +/******************************************************************************/ + + case GPF_NPTS: + (void) sscanf( GPF_line, "%*s %d %d %d", &nelements[X], &nelements[Y], &nelements[Z]); + for (int i = 0; i < XYZ; i++) { + nelements[i] = check_size(nelements[i], xyz[i], logFile); // will be even: 0,2,4, etc: + ne[i] = nelements[i] / 2; // how many non-zero indices in each of positive and negative + n1[i] = nelements[i] + 1; // true size of array - odd number + // example: user specifies 'npts 8'. check_size will return nelements=8. + // ne will be 4 + // n1 will be 9 + // the first element in the map will be -3 units below the origin. + // example: user specifies 'npts 1'. check_size will return nelements=0. + // ne will be 0 + // n1 will be 1 + // the first element in the map will be 0 units below the origin. + } + (void) fprintf( logFile, "\n"); + (void) fprintf( logFile, "Number of grid points in x-direction:\t%d\n", n1[X]); + (void) fprintf( logFile, "Number of grid points in y-direction:\t%d\n", n1[Y]); + (void) fprintf( logFile, "Number of grid points in z-direction:\t%d\n", n1[Z]); + (void) fprintf( logFile, "\n"); + num_grid_points_per_map = n1[X] * n1[Y] * n1[Z]; + (void) fflush( logFile); + break; + +/******************************************************************************/ + + case GPF_SPACING: + (void) sscanf( GPF_line, "%*s %lf", &spacing); + (void) fprintf( logFile, "Grid Spacing :\t\t\t%.3lf Angstrom\n", spacing); + (void) fprintf( logFile, "\n"); + break; + +/******************************************************************************/ + + case GPF_GRIDCENTER: + if ( AVS_fld_fileptr == NULL || xyz_fileptr == NULL ) { + print_error( logFile, FATAL_ERROR, + "You need to set the \"gridfld\" file before setting the grid center\".\n" ); + } + + (void) sscanf( GPF_line, "%*s %s", token); + if (equal( token, "auto")) { + for (int i = 0; i < XYZ; i++) { + center[i] = cmean[i]; + } + (void) fprintf( logFile, "Grid maps will be centered on the center of mass.\n"); + (void) fprintf( logFile, "Coordinates of center of mass : (%.3lf, %.3lf, %.3lf)\n", center[X], center[Y], center[Z]); + } else { + (void) sscanf( GPF_line, "%*s %lf %lf %lf", ¢er[X], ¢er[Y], ¢er[Z]); + (void) fprintf( logFile, "\nGrid maps will be centered on user-defined coordinates:\n\n\t\t(%.3lf, %.3lf, %.3lf)\n", center[X], center[Y], center[Z]); + } + /* centering stuff... */ + for (int ia = 0; ia < num_receptor_atoms; ia++) { + for (int i = 0; i < XYZ; i++) { + coord[ia][i] -= center[i]; /* transform to center of gridmaps */ + } + } + for (int i = 0; i < XYZ; i++) { + cext[i] = spacing * (double)ne[i]; + cgridmax[i] = center[i] + cext[i]; + cgridmin[i] = center[i] - cext[i]; + } + (void) fprintf( logFile, "\nGrid maps will cover the following volume:\n\n"); + (void) fprintf( logFile, " _______(%.1lf, %.1lf, %.1lf)\n", cgridmax[X], cgridmax[Y], cgridmax[Z]); + (void) fprintf( logFile, " /| /|\n"); + (void) fprintf( logFile, " / | / |\n"); + (void) fprintf( logFile, " /______/ |\n"); + (void) fprintf( logFile, " | |___|__| Midpoint = (%.1lf, %.1lf, %.1lf)\n", center[X], center[Y], center[Z]); + (void) fprintf( logFile, " | / | /\n"); + (void) fprintf( logFile, " | / | /\n"); + (void) fprintf( logFile, " |/_____|/\n"); + (void) fprintf( logFile, "(%.1lf, %.1lf, %.1lf) \n\n", cgridmin[X], cgridmin[Y], cgridmin[Z]); + for (int i = 0; i < XYZ; i++) { + (void) fprintf( logFile, "Grid map %c-dimension :\t\t%.1lf Angstroms\n", xyz[i], 2.*cext[i]); + } + (void) fprintf( logFile, "\nMaximum coordinates :\t\t(%.3lf, %.3lf, %.3lf)\n", cgridmax[X], cgridmax[Y], cgridmax[Z]); + (void) fprintf( logFile, "Minimum coordinates :\t\t(%.3lf, %.3lf, %.3lf)\n\n", cgridmin[X], cgridmin[Y], cgridmin[Z]); + for (int i = 0; i < XYZ; i++) { + (void) fprintf(xyz_fileptr, "%.3lf %.3lf\n", cgridmin[i], cgridmax[i]); + } + (void) fclose(xyz_fileptr); + xyz_fileptr = NULL; + (void) fflush( logFile); + break; + +/******************************************************************************/ + + case GPF_LIGAND_TYPES: + // Read in the list of atom types in the ligand. + // GPF_line e.g.: "ligand_types N O A C HH NH" + if ( n1[X] == 0 ) { + print_error( logFile, FATAL_ERROR, + "You need to set the \"npts\" before setting the ligand types\".\n" ); + } + num_atom_types = parsetypes(GPF_line, ligand_atom_types, MAX_ATOM_TYPES); + /* if separate_desolvation_maps is on, each non-covalent type becomes two maps */ + for (int i=0; i'%s' vdW/Hb/cov\n",i, ligand_atom_types[i], ligand_types[num_atom_maps]); +#endif + num_atom_maps++; + if ((!streq(ligand_atom_types[i],"Z")) /* if not covalent */ + && separate_desolvation_maps) { + strcpy(ligand_types[num_atom_maps], ligand_atom_types[i]); +#ifdef DEBUGSDM + (void) fprintf(logFile, "%d '%s' ->'%s' desolv\n",i, ligand_atom_types[i], ligand_types[num_atom_maps]); +#endif + num_atom_maps++; + } + } + // MPique note: the rest of this block should be moved to + // after the whole GPF is read; this would remove the need for this + // keyword to be present if there are no ligand atom maps requested + for (int i=0; imap_index = i; +#ifdef DEBUG + (void) fprintf(logFile, "found ligand type: %-6s%2d\n", + found_parm->autogrid_type, + found_parm->map_index ); +#endif + } + else { + // return error here + char message[1000]; + (void) sprintf( message, "unknown ligand atom type %s\nadd parameters for it to the parameter library first!\n", ligand_types[i]); + print_error(logFile, FATAL_ERROR, message); + } + }; + + /* num_maps is the number of maps to be created: + * the number of ligand atom types, including covalent pseudo-type, + * with two maps for each non-covalent type if 'separate_desolvation_maps' is on, + * plus (optionally) 1 for the electrostatic map + * plus (optionally) 1 for the desolvation map. + * Does not count the (optional) floating grid map. + * Does not count the (optional) constriction grid map. + * AutoDock can only read in MAX_MAPS maps, which must include + * the ligand atom maps and electrostatic, desolvation, floating grid, and constriction maps */ + + /* Check to see if there is enough memory to store these map objects */ + gridmap = (MapObject *)calloc(sizeof(MapObject), num_atom_maps+2); + + if ( gridmap == NULL ) { + (void) sprintf( message, "Too many ligand atom types; there is not enough memory to create these maps. Try using fewer atom types than %d.\n", num_atom_maps); + print_error( logFile, FATAL_ERROR, message); + } + else fprintf(logFile, "Allocated space for %d gridmap objects\n", + num_atom_maps+2); + + + nthreads = min(MAXTHREADS, min(n1[Z], omp_get_max_threads())); +#ifdef _OPENMP + // make sure no more theads are used than we have allocated storage for: + omp_set_num_threads (nthreads); +#endif + fprintf(logFile, "%d CPU thread%s will be used for calculation\n", + nthreads, plural(nthreads)); + + // Initialize the gridmap MapObject: the floating grid does not need one + // but the electrostatic, desolvation, and (if any) covalent map(s) do. + // (The "energy" is working storage for each map - an XYZ box) + for (int i=0; iLOGRUNV) fprintf(logFile, "Allocated map[%2d].energy x,y,z=[%3d, %3d, %3d] doubles\n", i, n1[X],n1[Y],n1[Z]); + } // i + + + if (num_grid_points_per_map == INIT_NUM_GRID_PTS) { + print_error( logFile, FATAL_ERROR, "You need to set the number of grid points using \"npts\" before setting the ligand atom types, using \"ligand_types\".\n" ); + } + + for (int i = 0; i < num_atom_maps; i++) { + gridmap[i].is_covalent = FALSE; + gridmap[i].is_hbonder = FALSE; + gridmap[i].map_index = i; + strcpy(gridmap[i].type, ligand_types[i]); /*eg HD or OA or NA or N*/ + found_parm = apm_find(ligand_types[i]); + if (strcmp(ligand_types[i],"Z")==0){ + fprintf(logFile, "Found covalent map atomtype\n"); + gridmap[i].is_covalent = TRUE;} + gridmap[i].atom_type = found_parm->map_index; + gridmap[i].solpar_probe = found_parm->solpar; + gridmap[i].vol_probe = found_parm->vol; + gridmap[i].Rij = found_parm->Rij; + gridmap[i].epsij = found_parm->epsij_unweighted * AD4.coeff_vdW; // not already weighted by coeff_vdW, see read_parameter_library.cc + //gridmap[i].epsij = found_parm->epsij; // already weighted by coeff_vdW, see read_parameter_library.cc + gridmap[i].hbond = found_parm->hbond; + gridmap[i].Rij_hb = found_parm->Rij_hb; + gridmap[i].epsij_hb = found_parm->epsij_hb_unweighted * AD4.coeff_hbond; // not already weighted by coeff_hbond, see read_parameter_library.cc + //gridmap[i].epsij_hb = found_parm->epsij_hb; // already weighted by coeff_hbond, see read_parameter_library.cc + if (gridmap[i].hbond>0){ //enum: NON,DS,D1,AS,A1,A2,AD /* N3P added AD type*/ + gridmap[i].is_hbonder=TRUE;} + +#ifdef DEBUG + (void) fprintf(logFile, " setting ij parms for map %d \n",i); + (void) fprintf(logFile, "for gridmap[%d], type->%s,Rij->%6.4f, epsij->%6.4f, hbond->%d\n",i,found_parm->autogrid_type, gridmap[i].Rij, gridmap[i].epsij,gridmap[i].hbond); +#endif + for (int j=0; jRij)/2.; // arithmetic mean + gridmap[i].nbp_eps[j] = sqrt(gridmap[i].epsij * found_parm->epsij_unweighted * AD4.coeff_vdW); // geometric mean + gridmap[i].xA[j] = 12; + /*setup hbond dependent stuff*/ + gridmap[i].xB[j] = 6; + gridmap[i].hbonder[j] = 0; + if ( ((int)(gridmap[i].hbond)>2 || (int)(gridmap[i].hbond==6) )&& + ((int)found_parm->hbond==1||(int)found_parm->hbond==2||(int)found_parm->hbond==6)){ /*AS,A1,A2, AD map vs DS,D1,AD probe N3P modified */ + gridmap[i].xB[j] = 10; + gridmap[i].hbonder[j] = 1; + gridmap[i].is_hbonder = TRUE; + /*Rij and epsij for this hb interaction in + * parm_data.dat file as Rii and epsii for heavy atom + * hb factors*/ + gridmap[i].nbp_r[j] = gridmap[i].Rij_hb; + gridmap[i].nbp_eps[j] = gridmap[i].epsij_hb; // already weighted by coeff_hbond + +#ifdef DEBUG + (void) fprintf(logFile, "set %d-%d hb eps to %6.4f*%6.4f=%6.4f\n",i,j,gridmap[i].epsij_hb,found_parm->epsij_hb, gridmap[i].nbp_eps[j]); +#endif + } else if ( ( (int)gridmap[i].hbond==1||(int)gridmap[i].hbond==2||(int)gridmap[i].hbond==6) && + (((int)found_parm->hbond>2))) { /*DS,D1,AS map vs AS,A1,A2,AS probe N3P: modified*/ + gridmap[i].xB[j] = 10; + gridmap[i].hbonder[j] = 1; + gridmap[i].is_hbonder = TRUE; + /*Rij and epsij for this hb interaction in + * parm_data.dat file as Rii and epsii for heavy atom + * hb factors*/ + gridmap[i].nbp_r[j] = found_parm->Rij_hb; + gridmap[i].nbp_eps[j] = found_parm->epsij_hb_unweighted * AD4.coeff_hbond; + +#ifdef DEBUG + (void) fprintf(logFile, "2: set %d-%d hb eps to %6.4f*%6.4f=%6.4f\n",i,j,gridmap[i].epsij_hb,found_parm->epsij_hb, gridmap[i].nbp_eps[j]); +#endif + } +#ifdef DEBUG + (void) fprintf(logFile, "vs receptor_type[%d]:type->%s, hbond->%d ",j,found_parm->autogrid_type, (int)found_parm->hbond); + (void) fprintf(logFile, "nbp_r->%6.4f, nbp_eps->%6.4f,xB=%d,hbonder=%d\n",gridmap[i].nbp_r[j], gridmap[i].nbp_eps[j],gridmap[i].xB[j], gridmap[i].hbonder[j]); +#endif + } /*initialize energy parms for each possible receptor type*/ + } /*for each map*/ + if(num_atom_maps>0) + (void) fprintf( logFile, "\nAtom type names for ligand atom types 1-%d used for ligand-atom affinity grid maps:\n\n", num_atom_maps); + for (int i = 0; i < num_atom_maps; i++) { + (void) fprintf( logFile, "\t\t\tAtom type number %d corresponds to atom type name \"%s\".\n", gridmap[i].map_index+1, gridmap[i].type); + if (gridmap[i].is_covalent == TRUE) { + (void) fprintf( logFile, "\nAtom type number %d will be used to calculate a covalent affinity grid map\n\n", i + 1); + } + } + // at this point set up map_hydrogen, map_carbon, map_oxygen and map_nitrogen etc for vina potential + map_hydrogen = get_map_index("HD"); + map_nonHB_hydrogen = get_map_index("H"); + map_carbon = get_map_index("C"); + map_arom_carbon = get_map_index("A"); + map_oxygen = get_map_index("OA"); + map_nitrogen = get_map_index("NA"); + map_nonHB_nitrogen = get_map_index("N"); + map_sulphur = get_map_index("SA"); + map_nonHB_sulphur = get_map_index("S"); + map_fluorine = get_map_index("F"); + map_bromine = get_map_index("Br"); + map_chlorine = get_map_index("Cl"); + map_iodine = get_map_index("I"); + (void) fprintf( logFile, "\n\n"); + break; + +/******************************************************************************/ + + case GPF_RECEPTOR_TYPES: + // Read in the list of atom types in the receptor. + // GPF_line e.g.: "receptor_types N O A C HH NH" + // + // NOTE: This line is not guaranteed to match the actual + // atom types present in the receptor PDBQT file + // specified by the "receptor" command. + receptor_types_ct = parsetypes(GPF_line, receptor_atom_types, MAX_ATOM_TYPES); + receptor_types_gpf_ct = receptor_types_ct; + has_receptor_types_in_gpf = 1; +#ifdef DEBUG + printf("receptor_types_gpf_ct=%d\n",receptor_types_gpf_ct); + printf("receptor_types_ct=%d\n",receptor_types_ct); +#endif + for (int i=0; i%s\n",i, receptor_atom_types[i], receptor_types[i]); +#endif + } + for (int i=0; irec_index = i; + } else { + (void) sprintf( message, "Unknown receptor type: \"%s\"\n -- Add parameters for it to the parameter library first!\n", receptor_atom_types[i]); + print_error( logFile, FATAL_ERROR, message ); + } + } + // at this point set up hydrogen, carbon, oxygen and nitrogen + hydrogen = get_rec_index("HD"); + nonHB_hydrogen = get_rec_index("H"); + carbon = get_rec_index("C"); + arom_carbon = get_rec_index("A"); + oxygen = get_rec_index("OA"); + nitrogen = get_rec_index("NA"); + nonHB_nitrogen = get_rec_index("N"); + sulphur = get_rec_index("SA"); + nonHB_sulphur = get_rec_index("S"); + bromine = get_rec_index("Br"); + chlorine = get_rec_index("Cl"); + fluorine = get_rec_index("Fl"); + iodine = get_rec_index("I"); +#ifdef DEBUG + printf("assigned receptor types:arom_carbon->%d, hydrogen->%d,nonHB_hydrogen->%d, carbon->%d, oxygen->%d, nitrogen->%d\n, nonHB_nitrogen->%d, sulphur->%d, nonHB_sulphur->%d\n",arom_carbon,hydrogen, nonHB_hydrogen, carbon,oxygen, nitrogen, nonHB_nitrogen, sulphur, nonHB_sulphur); +#endif + break; + +/******************************************************************************/ + + case GPF_SOL_PAR: //THIS IS OBSOLETE!!! + /* + ** Read volume and solvation parameter for probe: + */ + double temp_vol, temp_solpar; + (void) sscanf( GPF_line, "%*s %s %lf %lf", thisparm.autogrid_type, &temp_vol, &temp_solpar ); + found_parm = apm_find(thisparm.autogrid_type); + if (found_parm != NULL) { + found_parm->vol = temp_vol; + found_parm->solpar = temp_solpar; + int mapi = found_parm->map_index; + if (mapi>=0){ + /*DON'T!!!*/ + /*convert cal/molA^3 to kcal/molA^3 */ + /*gridmap[mapi].solpar_probe = temp_solpar * 0.001;*/ + gridmap[mapi].solpar_probe = temp_solpar ; + (void) fprintf( logFile, "\nProbe %s solvation parameters: \n\n\tatomic fragmental volume: %.2f A^3\n\tatomic solvation parameter: %.4f cal/mol A^3\n\n", found_parm->autogrid_type, found_parm->vol,found_parm->solpar); + } + } else { + (void) fprintf( logFile, "%s key not found\n", thisparm.autogrid_type); + }; + break; /* end solvation parameter */ + +/******************************************************************************/ + + /*case GPF_CONSTANT:*/ + /*break;*/ + +/******************************************************************************/ +/******************************************************************************/ + + case GPF_USE_VINA_POTENTIAL: + //use_vina_potential = TRUE; + (void) fprintf( logFile, "\n Using Vina potential for calculation.\n\n"); + print_error( logFile, FATAL_ERROR, "Vina potential not implemented" ); + break; + +/******************************************************************************/ + + + case GPF_MAP: + /* */ + /* The variable "num_maps" is the 0-based index of the ligand atom type + * we are calculating a map for. + * If the "types" line was C N O S H, there would be 5 ligand atom maps to calculate, + * num_maps will increment + * each time there is a "map" keyword in the GPF has been processed. The value of + * num_maps should therefore go from 1 to 5 after each "map" keyword. + * In this example, num_atom_maps would be 5, + * so if num_maps is > 4, there is something wrong in the number of + * "map" keywords. */ + if (num_maps > num_atom_maps + ((elecPE>-1)?1:0) + ((dsolvPE>-1)?1:0)) { + (void) sprintf(message, "Too many \"map\" keywords (%d); the \"ligand_types\" command declares only %d atom types.\nRemove a \"map\" keyword from the GPF.\n", num_maps, num_atom_maps); + print_error( logFile, FATAL_ERROR, message ); + } + /* Read in the filename for this grid map */ /* GPF_MAP */ + (void) sscanf( GPF_line, "%*s %s", gridmap[num_maps].map_filename); + if ( 0==strlen(gridmap[num_maps].map_filename)) { + print_error( logFile, FATAL_ERROR, "No name specified for map file"); + } + if ( (gridmap[num_maps].map_fileptr = ad_fopen( gridmap[num_maps].map_filename, "w", logFile)) == NULL ) { + (void) sprintf( message, "Cannot open grid map \"%s\" for writing.", gridmap[num_maps].map_filename); + print_error( logFile, FATAL_ERROR, message ); + } + (void) fprintf( logFile, "\nOutput Grid Map %d: %s\n\n", (num_maps + 1), gridmap[num_maps].map_filename); + num_maps++; + + break; + +/******************************************************************************/ + case GPF_ELECMAP: + if(elecPE>=0) { + print_error( logFile, FATAL_ERROR, "Duplicate \"elecmap\" request"); + } + if(num_maps=0) { + print_error( logFile, FATAL_ERROR, "Duplicate \"dsolvmap\" request"); + } + if(num_maps \n"); + (void) fprintf( logFile, "\nCovalent well's half-width in Angstroms: %8.3f\n", covhalfwidth); + (void) fprintf( logFile, "\nCovalent barrier energy in kcal/mol: %8.3f\n", covbarrier); + (void) fprintf( logFile, "\nCovalent attachment point will be positioned at: (%8.3f, %8.3f, %8.3f)\n\n", covpos[X], covpos[Y], covpos[Z]); + for (int i = 0; i < XYZ; i++) { + /* center covpos in the grid maps frame of reference, */ + covpos[i] -= center[i]; + } + break; + +/******************************************************************************/ + + case GPF_DISORDER: + disorder_h = TRUE; + (void) fprintf( logFile, "\nHydroxyls will be disordered \n\n"); + break; + +/******************************************************************************/ + + case GPF_SMOOTH: + (void) sscanf( GPF_line, "%*s %lf", &r_smooth); + (void) fprintf( logFile, "\nPotentials will be smoothed by: %.3lf Angstrom\n\n", r_smooth); + break; + +/******************************************************************************/ + + case GPF_CONSTRICTION_DISTANCE_CUTOFF: + (void) sscanf( GPF_line, "%*s %lf", &constriction_distance_cutoff); + (void) fprintf( logFile, "\nConstriction map distance cutoff will be %.3lf Angstrom\n\n", constriction_distance_cutoff); + break; + +/******************************************************************************/ + + case GPF_SEPARATE_DESOLVATION_MAPS: + if (num_atom_maps>0) { + print_error( logFile, FATAL_ERROR, "\"separate_desolvation_maps\" must be specified before \"ligand_types\""); + } + separate_desolvation_maps=TRUE; + (void) fprintf( logFile, + "\nTwo maps will be created for each non-covalent ligand atom type: vdW/Hb and charge-independent desolvation\n"); + break; + +/******************************************************************************/ + + case GPF_OUTLEV: + (void) sscanf( GPF_line, "%*s %d", &outlev); + (void) fprintf( logFile, "\nOutput level: %d\n\n", outlev); + break; + +/******************************************************************************/ + + case GPF_QASP: + (void) sscanf( GPF_line, "%*s %lf", &solpar_q); + (void) fprintf( logFile, "\nCharge component of the atomic solvation parameter: %.3lf\n\n", solpar_q); + /* Typical value of solpar_q is 0.001118 */ + break; + +/******************************************************************************/ + case GPF_DIEL: + (void) sscanf( GPF_line, "%*s %lf", &diel); + if (diel < 0.) { + /* negative... */ + dddiel = TRUE; + /* calculate ddd of Mehler & Solmajer */ + (void) fprintf( logFile, "\nUsing *distance-dependent* dielectric function of Mehler and Solmajer, Prot.Eng.4, 903-910.\n\n"); + et.epsilon_fn[0] = 1.0; + for (int indx_r = 1; indx_r < NDIEL; indx_r++) { + et.epsilon_fn[indx_r] = calc_ddd_Mehler_Solmajer( angstrom(indx_r), APPROX_ZERO ); + } + if(outlev>=LOGETABLES) + (void) fprintf( logFile, " d Dielectric\n ___ __________\n"); + for (int i = 0; i <= min(500,NDIEL); i += 10) { + if(outlev>=LOGETABLES) + (void) fprintf( logFile, "%4.1lf%9.2lf\n", angstrom(i), et.epsilon_fn[i]); + } + if(outlev>=LOGETABLES) (void) fprintf( logFile, "\n"); + /* convert epsilon to factor / epsilon */ + for (int i = 0; i < NDIEL; i++) { + et.r_epsilon_fn[i] = factor/et.epsilon_fn[i]; + } + + } else { + /* positive or zero... */ + dddiel = FALSE; + if (diel <= APPROX_ZERO) { + diel = 40.; + } + (void) fprintf( logFile, "Using a *constant* dielectric of: %.2f\n", diel); + invdielcal = factor / diel; + } + break; + +/******************************************************************************/ + case GPF_MAP_RECEPTOR_INTERIOR: + strcpy(token,"true"); // default if missing + (void) sscanf( GPF_line, "%*s %s", token); + if (0==strcasecmp(token, "true") || 0==strcasecmp(token, "on")) { + map_receptor_interior = TRUE; + (void) fprintf( logFile, + "Mapping receptor interior instead of reporting collision if nearer than %.2f to any atom.", BH_collision_dist); + } + else { +#ifdef USE_BHTREE + map_receptor_interior = FALSE; + (void) fprintf( logFile, + "Reporting collision if nearer than %.2f to any atom.", BH_collision_dist); +#else + print_error( logFile, FATAL_ERROR, "'map_receptor_interior off' is supported only with USE_BHTREE."); +#endif + } + break; + +/******************************************************************************/ + + case GPF_FMAP: + if (floating_grid) print_error( logFile, FATAL_ERROR, "Muliple requests for floating map are not allowed."); + (void) sscanf( GPF_line, "%*s %s", floating_grid_filename); + if ( 0==strlen(floating_grid_filename)) { + print_error( logFile, FATAL_ERROR, "No name specified for floating map"); + } + if ( (floating_grid_fileptr = ad_fopen( floating_grid_filename, "w", logFile)) == NULL) { + (void) sprintf( message, "can't open file \"%s\" for writing floating map.\n", floating_grid_filename); + print_error( logFile, FATAL_ERROR, message ); + } + (void) fprintf( logFile, "\nFloating Grid file name = %s\n", floating_grid_filename); + /* do NOT increment num_maps because (for unclear reasons) this grid isn't counted - MPique */ + floating_grid = TRUE; + num_distance_maps++; + break; + +/******************************************************************************/ + + case GPF_CMAP: + if (constriction_grid) print_error( logFile, FATAL_ERROR, "Muliple requests for constriction map are not allowed."); + (void) sscanf( GPF_line, "%*s %s", constriction_grid_filename); + if ( 0==strlen(constriction_grid_filename)) { + print_error( logFile, FATAL_ERROR, "No name specified for constriction map"); + } + if ( (constriction_grid_fileptr = ad_fopen( constriction_grid_filename, "w", logFile)) == NULL) { + (void) sprintf( message, "can't open file \"%s\" for writing constriction map.\n", constriction_grid_filename); + print_error( logFile, FATAL_ERROR, message ); + } + (void) fprintf( logFile, "\nConstriction Grid file name = %s\n", constriction_grid_filename); + /* do NOT increment num_maps because (for unclear reasons) this grid isn't counted - MPique */ + constriction_grid = TRUE; + num_distance_maps++; + break; + +/******************************************************************************/ + + case GPF_COEFF_VDW: + /* change vdW coefficient */ + sscanf( GPF_line, "%*s " FDFMT, &AD4.coeff_vdW); + break; + + case GPF_COEFF_HBOND: + /* change hbond coefficient */ + sscanf( GPF_line, "%*s " FDFMT, &AD4.coeff_hbond); + break; + + case GPF_COEFF_ESTAT: + /* change Electrostatic coefficient */ + sscanf( GPF_line, "%*s " FDFMT, &AD4.coeff_estat); + break; + + case GPF_COEFF_DESOLV: + /* change Desolvation coefficient */ + sscanf( GPF_line, "%*s " FDFMT, &AD4.coeff_desolv); + break; + + case GPF_COEFF_TORS: + /* change torsion coefficient - not currently used in AutoGrid */ + sscanf( GPF_line, "%*s " FDFMT, &AD4.coeff_tors); + break; + +/******************************************************************************/ + + case GPF_PARAM_FILE: + /* open and read the AD4 parameters .dat file */ + + parameter_library_found = (1==sscanf( GPF_line, "%*s %s ", FN_parameter_library)); + if ( 0==strlen(FN_parameter_library)) { + print_error( logFile, FATAL_ERROR, "No name specified for FN_parameter_library"); + } + + read_parameter_library(logFile, outlev, FN_parameter_library, &AD4); + + break; + + +/******************************************************************************/ + + case GPF_NBP_COEFFS: + case GPF_NBP_R_EPS: + /* + ** nbp_r_eps + ** override energy parameters: + ** Lennard-Jones Potentials, + ** GPF_NBP_REQM_EPS: Using epsilon and r-equilibrium values... + ** for the interaction of the specified types + ** GPF_NBP_COEFFS: use as cA, cB + */ + + { /* block for local storage allocation name space */ + Real epsij; + Real Rij; + Real cA, cB; + char param[2][LINE_LEN]; + int xA, xB, nfields; + + nfields = sscanf( GPF_line, "%*s " FDFMT2 " %d %d %s %s", &Rij, &epsij, &xA, &xB, param[0], param[1] ); + if(nfields!=6) { + (void) sprintf( message, "syntax error, not 6 values in NBP_R_EPS line"); + print_error(logFile, FATAL_ERROR, message); + } + /* check values? + if ((Rij < RIJ_MIN) || (Rij > RIJ_MAX)) { + (void) fprintf( logFile, + "WARNING: pairwise distance, Rij, %.2f, is not a very reasonable value for the equilibrium separation of two atoms! (%.2f Angstroms <= Rij <= %.2f Angstroms)\n\n", Rij, RIJ_MIN, RIJ_MAX); + } + */ + + if ( GPF_keyword == GPF_NBP_R_EPS ) { + // Apply coeff_vdW weight to epsij, calculate the coefficients from Rij and epsij + epsij *= AD4.coeff_vdW; + /* Defend against division by zero... */ + if (xA != xB) { + double tmpconst = epsij / (Real)(xA - xB); + cA = tmpconst * pow( (double)Rij, (double)xA ) * (Real)xB; + cB = tmpconst * pow( (double)Rij, (double)xB ) * (Real)xA; + } else { + (void) sprintf( message, "exponents xA and xB cannot be equal.\n"); + print_error( logFile, FATAL_ERROR, message ); + } + } + else { + cA = Rij; + cB = epsij; + } + + for (int i=0;i<2;i++) { + /* try both orderings of "ligand,receptor" and "receptor,ligand": not error if not found */ + int ligtype, rectype; + ligtype = get_map_index(param[i%2]); + rectype = get_rec_index(param[(i+1)%2]); + if (ligtype>=0 && rectype>=0){ + pr(logFile, "\n nbp_r_eps or nbp_coeffs: map_index(%s)= %d rec_index(%s)= %d\n",param[i%2],ligtype, param[(i+1)%2],rectype); + gridmap[ligtype].cA[rectype] = cA; + gridmap[ligtype].cB[rectype] = cB; + gridmap[ligtype].nbp_r[rectype] = Rij; + gridmap[ligtype].nbp_eps[rectype] = epsij; + gridmap[ligtype].xA[rectype] = xA; + gridmap[ligtype].xB[rectype] = xB; + } + } + pr(logFile, "\nOverriding non-bonded interaction energies for docking calculation;\n"); + break; + } /* end block for local storage allocation name space */ + + + +/******************************************************************************/ + + default: + break; + +/******************************************************************************/ + + } /* second switch */ + +} /* while: finished reading gpf */ + +#ifdef USE_BHTREE +// M Sanner 2015 BHTREE +// build BHTREE for receptor atoms + BHat = (BHpoint **)malloc_t(num_receptor_atoms*sizeof(BHpoint *), "BHat data structure"); + + for (int ia=0;iax[0]=coord[ia][X]; + BHat[ia]->x[1]=coord[ia][Y]; + BHat[ia]->x[2]=coord[ia][Z]; + BHat[ia]->r=2.0; + BHat[ia]->at=ia; + } + bht = generateBHtree(BHat, num_receptor_atoms, 10); + if ( bht == NULL ) { + (void) sprintf( message, "Unable to allocate BHtree memory for %d receptor atoms", num_receptor_atoms); + print_error( logFile, FATAL_ERROR, message); + } +// M Sanner 2015 BHTREE END + +// allocate per-thread storage for the BH Tree queries +for(int p=0;p (num_maps - (elecPE>=0?1:0) - (dsolvPE>=0?1:0)) ) { + (void) fprintf( logFile, "Too few \"map\" keywords ; the \"ligand_types\" command declares %d atom types.\nAdd a \"map\" keyword from the GPF.\n", num_atom_maps ); + (void) sprintf( message, "Too few \"map\" keywords found for the number of ligand atom types.\n" ); + print_error( logFile, FATAL_ERROR, message ); + } + +/* Electrostatic map (optional) */ +if (( not use_vina_potential) && (elecPE<0 || (strlen( gridmap[elecPE].map_filename ) == 0 ))) { + (void) print_error( logFile, INFORMATION, "The electrostatic map file is not defined in the GPF.\n" ); + (void) print_error( logFile, INFORMATION, "No electrostatic map file requested.\n" ); + } +/* Desolvation map (optional) */ +if (( not use_vina_potential) && (dsolvPE<0 || (strlen( gridmap[dsolvPE].map_filename ) == 0 ))) { + (void) print_error( logFile, INFORMATION, "The desolvation map file is not defined in the GPF.\n" ); + (void) print_error( logFile, INFORMATION, "No desolvation map file requested.\n" ); + } + +/* End of map files checkpoint SF */ + + +(void) fprintf( logFile, "\n>>> Closing the grid parameter file (GPF)... <<<\n\n"); +(void) fprintf( logFile, UnderLine); +(void) fflush( logFile); +(void) fclose( GPF ); + +if ( floating_grid ) { + r_min = (double *) malloc( n1[X]*n1[Y]*n1[Z]* sizeof(double)); + if(NULL==r_min) { + print_error(logFile, FATAL_ERROR, "unable to allocate floating grid r_min storage"); + } + for(int i=0;i\" keyword to the GPF after the \"npts\" keyword.\n"); + (void) sprintf( message, "Missing \"gridfld\" keyword."); + print_error( logFile, FATAL_ERROR, message ); + } + +(void) fprintf( AVS_fld_fileptr, "# AVS field file\n#\n"); +(void) fprintf( AVS_fld_fileptr, "# AutoDock Atomic Affinity and Electrostatic Grids\n#\n"); +(void) fprintf( AVS_fld_fileptr, "# Created by %s %s.\n#\n", programname, version_num); +(void) fprintf( AVS_fld_fileptr, "#SPACING %.3f\n", (float) spacing); +(void) fprintf( AVS_fld_fileptr, "#NELEMENTS %d %d %d\n", nelements[X], nelements[Y], nelements[Z]); +(void) fprintf( AVS_fld_fileptr, "#CENTER %.3lf %.3lf %.3lf\n", center[X], center[Y], center[Z]); +(void) fprintf( AVS_fld_fileptr, "#MACROMOLECULE %s\n", receptor_filename); +(void) fprintf( AVS_fld_fileptr, "#GRID_PARAMETER_FILE %s\n#\n", grid_param_fn ); +(void) fprintf( AVS_fld_fileptr, "ndim=3\t\t\t# number of dimensions in the field\n"); +(void) fprintf( AVS_fld_fileptr, "dim1=%d\t\t\t# number of x-elements\n", n1[X]); +(void) fprintf( AVS_fld_fileptr, "dim2=%d\t\t\t# number of y-elements\n", n1[Y]); +(void) fprintf( AVS_fld_fileptr, "dim3=%d\t\t\t# number of z-elements\n", n1[Z]); +(void) fprintf( AVS_fld_fileptr, "nspace=3\t\t# number of physical coordinates per point\n"); +(void) fprintf( AVS_fld_fileptr, "veclen=%d\t\t# number of affinity values at each point\n", num_maps+num_distance_maps); +(void) fprintf( AVS_fld_fileptr, "data=float\t\t# data type (byte, integer, float, double)\n"); +(void) fprintf( AVS_fld_fileptr, "field=uniform\t\t# field type (uniform, rectilinear, irregular)\n"); +for (int i = 0; i < XYZ; i++) { + (void) fprintf( AVS_fld_fileptr, "coord %d file=%s filetype=ascii offset=%d\n", (i + 1), xyz_filename, (i*2)); +} +for (int i = 0; i < num_atom_maps; i++) { + (void) fprintf( AVS_fld_fileptr, "label=%s-affinity\t# component label for variable %d\n", gridmap[i].type, (i + 1)); + if (separate_desolvation_maps && !gridmap[i].is_covalent) { + i++; + (void) fprintf( AVS_fld_fileptr, "label=%s-desolv\t# component label for variable %d\n", gridmap[i].type, (i + 1)); + } +} /* i */ +if(elecPE>=0) +(void) fprintf( AVS_fld_fileptr, "label=Electrostatics\t# component label for variable %d\n", elecPE+1); +if(dsolvPE>=0) +(void) fprintf( AVS_fld_fileptr, "label=Desolvation\t# component label for variable %d\n", dsolvPE+1); +if (floating_grid) { + (void) fprintf( AVS_fld_fileptr, "label=Floating_Grid\t# component label for variable %d\n", + num_atom_maps+(elecPE>=0)+(dsolvPE>=0)+1 ); +} +if (constriction_grid) { + (void) fprintf( AVS_fld_fileptr, "label=Constriction_Grid\t# component label for variable %d\n", + num_atom_maps+(elecPE>=0)+(dsolvPE>=0)+ (floating_grid?1:0)+1 ); +} +(void) fprintf( AVS_fld_fileptr, "#\n# location of affinity grid files and how to read them\n#\n"); +for (int i = 0; i < num_atom_maps; i++) { + (void) fprintf( AVS_fld_fileptr, "variable %d file=%s filetype=ascii skip=6\n", (i + 1), gridmap[i].map_filename); +} +if(elecPE>=0) +(void) fprintf( AVS_fld_fileptr, "variable %d file=%s filetype=ascii skip=6\n", num_atom_maps + 1, gridmap[elecPE].map_filename); +if(dsolvPE>=0) +(void) fprintf( AVS_fld_fileptr, "variable %d file=%s filetype=ascii skip=6\n", num_atom_maps + ((elecPE>=0)?2:1), gridmap[dsolvPE].map_filename); +if (floating_grid) { + (void) fprintf( AVS_fld_fileptr, "variable %d file=%s filetype=ascii skip=6\n", num_maps+1, floating_grid_filename); +} +if (constriction_grid) { + (void) fprintf( AVS_fld_fileptr, "variable %d file=%s filetype=ascii skip=6\n", num_maps+(floating_grid?1:0)+1, constriction_grid_filename); +} +(void) fclose( AVS_fld_fileptr); +AVS_fld_fileptr = NULL; + +#ifdef BOINCCOMPOUND + boinc_fraction_done(0.1); +#endif + +(void) fprintf( logFile, "\n\nCalculating Pairwise Interaction Energies\n"); +if(outlev>=LOGETABLES) +(void) fprintf( logFile, "=========================================\n\n"); +(void) fflush(logFile); + +/************************************************** + * do the map stuff here: + * set up xA, xB, npb_r, npb_eps and hbonder + * before this pt + **************************************************/ +if (use_vina_potential) { + (void) fprintf( logFile, "Use vina potential is %d\n\n", use_vina_potential); +} + float map_Rij; + //from autodock_vina_1_1_1/src/main.cpp,line 394 + float wt_gauss1 = -0.035579; + float wt_gauss2 = -0.005156; + float wt_repulsion = 0.840245; + float wt_hydrogen = -0.587439; + float wt_hydrophobic = -0.035069; //C_H,F_H,Cl_H,Br_H,I_H + // xs_vdw_radii from atom_constants.h now in read_parameter_library.cc + //float C_H = 1.9;//C_P + //float N_P = 1.8;//N_D,N_A,N_DA + //float O_P = 1.7;//O_D,O_A,O_DA + //float S_P = 2.0; + //float P_P = 2.1; + //float F_H = 1.5; + //float Cl_H = 1.8; + //float Br_H = 2.0; + //float I_H = 2.2; + //float Met_D = 1.2; //metal_donor:Mg,Mn,Zn,Ca,Fe,Cl,Br + //float Met_non_ad = 1.75;//metal_non_ad:Cu,Fe,Na,K,Hg,Co,U,Cd,Ni + // ia_dist + // interatom_distance |.................| + // interatom_distance - xs_radius(t1) -xs_radius(t2) .--|........|-----. + // at1 at2 + //vina distance from current gridpt to atom ia: xs_rad1 rddist xs_rad2 + //0. process receptor to setup type[ia], coords[ia], xs_rad[ia] + //1. setup map types + //2. setup the energy_lookup tables (NOTE: replaced by the "et" structure) + //3. loop over all the maps + //4. loop over all pts in current map_ia + //5. loop over all the receptor atoms adding to this pt + // rdist: interatom_distance from atom coords to current grid pt + // rddist based on types: ia_dist - (xs_rad1 + xs_rad2) + // e_attractive: + // delta_e = rgauss1*exp(-((rddist)/0.5)**2) + rgauss2*exp(-((rddist-3.)/2.)**2); + // energy_lookup[i][indx_r][ia] += delta_e + // e_repulsive: + // if (rddist<0.0){ + // delta_e = rrepulsive*(rddist**2); + // energy_lookup[i][indx_r][ia] += delta_e; + // }; + // e_hbond: + // (1)set ihb from types; it is set to 1 if pair of types is suitable for hbond int. + // ihb = 0; + // if (ihb>0){ + // if (rddist<0.7) + // delta_e = 1*weight_hydrogen; + // energy_lookup[i][indx_r][ia] += delta_e; + // if ((-0.7xs_radius; //see read_parameter_library + map_Rij = rec_parm->xs_radius; //see read_parameter_library + //TODO: add SER-OG,THR-OG, TYR_OH: X(1.2) Cl_H(1.8),Br_H(2.0),I_H(2.2),Met_D(1.2) + /* loop over distance index, indx_r, from 0 to NEINT (scaled NBC non-bond cutoff) */ /* GPF_MAP */ +#ifdef DEBUG + printf("%d-%d-building Rij=%6.3lf, map_Rij=%10.8f for %s %s\n",ia,i, Rij, map_Rij, gridmap[ia].type, ligand_types[ia]); + (void) fprintf( logFile, "Calculating vina energies for %s-%s interactions (%d, %d).\n", gridmap[ia].type, receptor_types[i], ia, i ); +#endif + for (int indx_r = 1; indx_r < NEINT; indx_r++) { + double r = angstrom(indx_r); + // compute rddist: map_Rij rddist Rij + // interatom_distance - xs_radius(t1) -xs_radius(t2) .--|........|-----. + double rddist = r - (map_Rij + Rij); + //use rddist for computing the vina component energies + //TODO: replace with functions from vina.. + //attraction: + double delta_e = wt_gauss1 * exp(-pow(((rddist)/0.5),2)) + wt_gauss2 * exp(-pow(((rddist-3.)/2.),2)); + //at distance 'indx_r': interaction of receptor atomtype 'ia' - ligand atomtype 'i' + et.e_vdW_Hb[i][ia][indx_r] += delta_e; + //repulsion + if (rddist<0){ + delta_e = wt_repulsion*pow(rddist,2); + et.e_vdW_Hb[i][ia][indx_r] += delta_e; + } + //hbond + if (gridmap[ia].hbonder[i]>0){ //check that ia-i must be hbonder +#ifdef DEBUG + printf(" processing gridmap= %d-hbonder i= %d\n",ia, i); +#endif + if (rddist<=0.7) { //what about EXACTLY 0.7? + delta_e = 1*wt_hydrogen; + et.e_vdW_Hb[i][ia][indx_r] += delta_e; + } + if ((-0.7=LOGETABLES) { + (void) fprintf( logFile, "\n %12.5lg %12.5lg \n", cA, cB); + (void) fprintf( logFile, " E = ----------- - -----------\n"); + (void) fprintf( logFile, " %s, %s %2d %2d\n", gridmap[ia].type, receptor_types[i], xA, xB); + (void) fprintf( logFile, " r r \n\n"); + (void) fprintf( logFile, "Calculating energies for %s-%s interactions.\n", gridmap[ia].type, receptor_types[i] ); + } + /* loop over distance index, indx_r, from 0 to max(NEINT,NDIEL) */ /* GPF_MAP */ + + // do up to non-bond cutoff distance + // note the zero-th entry is set to EINTCLAMP + // note the last entry is set to zero. + for (int indx_r = 1; indx_r < NEINT; indx_r++) { + double r, rA, rB; + r = angstrom(indx_r); + rA = pow( r, (double) xA); + rB = pow( r, (double) xB); + // these should probably be assert()s - MP TODO + if(i>=NUM_RECEPTOR_TYPES) printf("i>=%d %d\n", NUM_RECEPTOR_TYPES,i); + if(ia>=MAX_MAPS) printf("ia>=%d %d\n", MAX_MAPS, ia); + et.e_vdW_Hb[i][ia][indx_r] = min(EINTCLAMP, (cA/rA - cB/rB)); + } /*for each distance*/ + et.e_vdW_Hb[i][ia][0] = EINTCLAMP; + et.e_vdW_Hb[i][ia][NEINT-1] = 0.; + +#ifdef PRINT_BEFORE_SMOOTHING + /*PRINT OUT INITIAL VALUES before smoothing here */ + if(outlev>=LOGETABLES) { + (void) fprintf( logFile, "before smoothing\n r "); + for (int iat = 0; iat < receptor_types_ct; iat++) { + (void) fprintf( logFile, " %s ", receptor_types[iat]); + } + (void) fprintf( logFile, "\n ___"); + for (int iat = 0; iat < receptor_types_ct; iat++) { + (void) fprintf( logFile, " ________"); + } + (void) fprintf( logFile, "\n"); + + for (int j = 0; j <= min(500,NEINT); j += 10) { + (void) fprintf( logFile, "%4.1lf", angstrom(j)); + for (int iat = 0; iat < receptor_types_ct; iat++) { + (void) fprintf( logFile, (et.e_vdW_Hb[iat][ia][j]<100000.)?"%9.2lf":"%9.2lg", et.e_vdW_Hb[iat][ia][j]); + } + (void) fprintf( logFile, "\n"); + } + (void) fprintf( logFile, "\n"); + } // if outlev +#endif + + /* smooth with min function */ /* GPF_MAP */ + + /* Angstrom is divided by A_DIV in look-up table. */ + /* Typical value of r_smooth is 0.5 Angstroms */ + /* so i_smooth = 0.5 * 100. / 2 = 25 */ + int i_smooth = (int) (r_smooth*A_DIV/2.); + if (i_smooth > 0) { + for (int indx_r = 0; indx_r < NEINT; indx_r++) { + energy_smooth[indx_r] = 100000.; + for (int j = max(0, indx_r - i_smooth); j < min(NEINT, indx_r + i_smooth + 1); j++) { + energy_smooth[indx_r] = min(energy_smooth[indx_r], et.e_vdW_Hb[i][ia][j]); + } + } + for (int indx_r = 0; indx_r < NEINT; indx_r++) { + et.e_vdW_Hb[i][ia][indx_r] = energy_smooth[indx_r]; + } + } /* endif smoothing */ + } /* end regular autogrid potential */ + } /* for i in receptor types: build energy table for this map */ + + /* + * Print out a table, of distance versus energy... + */ /* GPF_MAP */ + if(outlev>=LOGETABLES) { + (void) fprintf( logFile, "\n\nFinding the lowest pairwise interaction energy within %.1f Angstrom (\"smoothing\").\n\n r ", r_smooth); + for (int iat = 0; iat < receptor_types_ct; iat++) { + (void) fprintf( logFile, " %s ", receptor_types[iat]); + /*(void) fprintf( logFile, " %c ", receptor_atom_type_string[iat]);*/ + } /* iat */ + (void) fprintf( logFile, "\n ___"); + for (int iat = 0; iat < receptor_types_ct; iat++) { + (void) fprintf( logFile, " ________"); + } /* iat */ + (void) fprintf( logFile, "\n"); + for (int j = 0; j <= min(500,NEINT); j += 10) { + (void) fprintf( logFile, "%4.2lf", angstrom(j)); + for (int iat = 0; iat < receptor_types_ct; iat++) { + (void) fprintf( logFile, (et.e_vdW_Hb[iat][ia][j]<100000.)?"%9.5lf":"%9.5lg", et.e_vdW_Hb[iat][ia][j]); + } /* iat */ + (void) fprintf( logFile, "\n"); + } /* j */ + (void) fprintf( logFile, "\n"); + (void) fprintf( logFile, "\n\nEnergyTable:\n"); + (void) fprintf( logFile, "Finding the lowest pairwise interaction energy within %.1f Angstrom (\"smoothing\").\n\n r ", r_smooth); + for (int iat = 0; iat < receptor_types_ct; iat++) { + (void) fprintf( logFile, " %s ", receptor_types[iat]); + /*(void) fprintf( logFile, " %c ", receptor_atom_type_string[iat]);*/ + } /* iat */ + (void) fprintf( logFile, "\n ___"); + for (int iat = 0; iat < receptor_types_ct; iat++) { + (void) fprintf( logFile, " ________"); + } /* iat */ + (void) fprintf( logFile, "\n"); + for (int j = 0; j <= min(500,NEINT); j += 10) { + (void) fprintf( logFile, "%4.2lf", angstrom(j)); + for (int iat = 0; iat < receptor_types_ct; iat++) { + (void) fprintf( logFile, (et.e_vdW_Hb[iat][ia][j]<100000.)?"%9.5lf":"%9.5lg", et.e_vdW_Hb[iat][ia][j]); + } /* iat */ + (void) fprintf( logFile, "\n"); + } /* j */ + (void) fprintf( logFile, "\n"); + } // if outlev + } else { + /* parsing for intnbp not needed for covalent maps */ + (void) fprintf( logFile, "\nAny internal non-bonded parameters will be ignored for this map, since this is a covalent map.\n"); + } /*end of else parsing intnbp*/ +} /*end of loop over all the atom maps*/ + +/* exponential function for receptor and ligand desolvation */ +/* note: the solvation term ranges beyond the non-bond cutoff + * and will not be smoothed + */ +double sigma = 3.6; +for (int indx_r = 1; indx_r < NDIEL; indx_r++) { + double r = angstrom(indx_r); + et.sol_fn[indx_r] = AD4.coeff_desolv * exp(-sq(r)/(2.*sq(sigma))); +} + +/************************************************** + * Loop over all RECEPTOR atoms to + * calculate bond vectors for directional H-bonds + **************************************************/ + //setup the canned atom types here.... +//at this point set up hydrogen, carbon, oxygen and nitrogen +hydrogen = get_rec_index("HD"); +nonHB_hydrogen = get_rec_index("H"); +carbon = get_rec_index("C"); +arom_carbon = get_rec_index("A"); +oxygen = get_rec_index("OA"); +nitrogen = get_rec_index("NA"); +nonHB_nitrogen = get_rec_index("N"); +sulphur = get_rec_index("SA"); +nonHB_sulphur = get_rec_index("S"); + + + +(void) fflush(logFile); +if (not use_vina_potential){ +/******************************************** + * Start bond vector loop + ********************************************/ +if(disorder_h) for (int ia=0; ia NH-> or OH-> or SH-> ... + */ + /*if ((atom_type[ib] == nitrogen) || (atom_type[ib]==nonHB_nitrogen) ||(atom_type[ib] == oxygen)||(atom_type[ib] == sulphur)||(atom_type[ib]==nonHB_sulphur)) {*/ + + /* + * Calculate the N-H or O-H bond distance, rd, + * ib-ia ib-ia + */ + double d[XYZ], rd; + if ( distance_le ( coord[ia], coord[ib], 1.378, d, rd)) { + //if (rd2 < sq(1.378)) /*INCREASED for H-S bonds*/ + /* + * If ia & ib are less than 1.3 A apart -- they are covalently bonded, + */ + /* + * Normalize the vector from ib to ia, N->H or O->H... + * (AG 4.2.6 had rvector[ia]=coord[ia]-coord[ib] MP) + */ + for (int i=0; iO vector dotted with normalized X1->X2 vector plus + ** coords of X1 gives the point on the X1-X2 line for the + ** back of the vector. + */ + double rdot = 0.; + for (int i = 0; i < XYZ; i++) { + rdot += (coord[ia][i] - coord[i1][i]) * rvector2[ia][i] ; + } + for (int i = 0; i < XYZ; i++) { + rvector[ia][i] = coord[ia][i] - ( (rdot*rvector2[ia][i]) + coord[i1][i] ) ; + } + rd = vect_normalize ( rvector[ia]); + if ((rd == 0.) && !warned) { + (void) sprintf ( message, "At disordered hydroxyl lone pair vector:\nAttempt to divide by zero was just prevented.\n\n" ); + print_error( logFile, WARNING, message ); + warned = true; + } + + } /* end disordered hydroxyl */ + + } /* end two bonds to Oxygen */ + + } else if (hbond[ia] == 4) {/*A1*/ + /* Case 3. Directional N Acceptor */ + + /* + ** determine number of atoms bonded to the nitrogen, up to three. + ** set rvector of the nitrogen from the mean/midpoint of the three atoms. + ** Vector direction is coord[N] - coord[X] as in AG 4.2.6 (MP) + ** + */ + int nbond = 0; + int bondi[3]; // i1, i2, i3 indices - 0 to nbond UNUSED SO FAR + double bondv[3][XYZ]; // unnormalized vector to atom ia from atom i1..i3 + double bondl[3]; // length of vector to atom ia from atom i1..i3 UNUSED SO FAR + for (int ib = from; ib <= to; ib++) if ( ib != ia) { + + if (! distance_le ( coord[ia], coord[ib], + ((atom_type[ib] == hydrogen)||(atom_type[ib]==nonHB_hydrogen))?1.3:1.7, + bondv[nbond], bondl[nbond])) continue; // caution, results are set only if test TRUE + + //if (((rd < 1.7) && ((atom_type[ib] != hydrogen)&&(atom_type[ib]!=nonHB_hydrogen))) || + //((rd < 1.3) && ((atom_type[ib] == hydrogen)||(atom_type[ib]==nonHB_hydrogen)))) + bondi[nbond] = ib; + if (++nbond == 3) break; + } /*ib-loop*/ + + /* if no bonds, something is wrong */ + + if (nbond == 0) { + (void) sprintf( message, "Nitrogen atom found with no bonded atoms, atom serial number %d\n",ia+1); + print_error( logFile, WARNING, message ); + } + + /* one bond: Azide Nitrogen :N=C-X */ + /* two bonds: X1-N=X2 */ + /* three bonds: X1,X2,X3 */ + /* In any case, set rvector[ia] : normalized vector from the midpoint (mean) + * of the 1,2,or 3 bonded atoms to the central N atom ia + */ + double meanvect[3]; bzero(meanvect, sizeof meanvect); + + for (int b=0; bLOGRUNV) { + (void) fprintf( logFile, "\nTable of non-zero rexp[], rvector[], and rvector2[] (* is too long or short)\n"); + for (int ia=0; ia0.005)?"*":" "), + rvector2[ia][X], rvector2[ia][Y], rvector2[ia][Z], ((fabs(1-vect3len(rvector2[ia]))>0.005)?"*":" ") ); + break; + + } + } +} + +/* optionally set disorder[] state for all atoms. + * Designed 2018-11 by Stefano Forli, coded by MPique + */ +if (disorder_h) { + int hcountstat[num_receptor_atoms]; /* for disorder table printing only */ + + fprintf(logFile, "\nSetting list of disordered atom groups.\n"); + for (int ia=0; ia=LOGFORADT) { +(void) fprintf( logFile, " Percent Estimated Time Time/this plane\n"); +(void) fprintf( logFile, "XY-plane Z-coord Done Remaining Real, User, System\n"); +(void) fprintf( logFile, " /Ang /sec /sec\n"); +(void) fprintf( logFile, "________ ________ ________ ______________ __________________________\n\n"); +} + (void) fflush( logFile); + threadLogAlloc(n1[Z]); /* allocate space for per-plane log files */ + + /* + * M Pique - avoid race condition by creating all thread log files + * outside of parallel region. + */ +static FILE **tfileptr /*[n1[Z]:number of planes]*/; +if(nthreads>1) { + tfileptr = (FILE **) calloc_t(n1[Z], sizeof (FILE*), "thread log fileptrs"); + for (int j=0; j=nthreads) print_error( logFile, FATAL_ERROR, + "openMP thread number out of expected range"); + if(nthreads>1) tlogFile = tfileptr[iz]; + else tlogFile=logFile; + if(tlogFile==NULL) print_error( logFile, FATAL_ERROR, + "failed to create thread log file"); + + +if(outlev>LOGRUNV) +fprintf(tlogFile, "Starting plane iz=%d icoord=%d z=%8.2f thread=%d\n", iz,icoord[Z],c[Z],thread);fflush(tlogFile); + + + for (int iy=0; iy= n1[X]*n1[Y]*n1[Z]) { + fprintf(logFile,"bug check mapi out of range %d 0..%d\n",mapi,n1[X]*n1[Y]*n1[Z]); + if(nthreads>1) threadLogFreeAll(); + print_error( logFile, FATAL_ERROR, "mapi out of range"); + } +#endif + + icoord[X] = ix - ne[X]; + c[X] = ((double)icoord[X]) * spacing; + for ( int i = 0; i< XYZ; i++) fcc[i] = c[i]; // for USE_BHTREE + + if(outlev>=LOGRUNVVV) fprintf(tlogFile, "grid point %3d %3d %3d xyz(%5.2f, %5.2f, %5.2f)\n", + icoord[X], icoord[Y], icoord[Z], c[X], c[Y], c[Z]); + + /* handle covalent map(s). */ + for (int j = 0; j < num_atom_maps ; j++) if (gridmap[j].is_covalent) { + /* Calculate rcov, the distance from the current + * grid point, c, to the covalent attachment point, covpos */ + double rcov; + for (int ii = 0; ii < XYZ; ii++) { + d[ii] = covpos[ii] - c[ii]; + } + rcov = hypotenuse( d[X], d[Y], d[Z] ) / covhalfwidth; + if (rcov < APPROX_ZERO) { + rcov = APPROX_ZERO; + } + gridmap[j].energy[mapi] + = covbarrier * (1. - exp(ln_half * rcov * rcov)); + } + + /* Initialize Min Hbond variables for each new point*/ + for (int map_index = 0; map_index < num_atom_maps; map_index++){ + hbondmin[map_index] = 999999.; + hbondmax[map_index] = -999999.; + hbondflag[map_index] = FALSE; + } + +// M Sanner 2015 use BHTree to find atoms very close to grid point: +// write electrostatic map as 0 +// write floating grid map as collision distance +// write constriction grid map as count of atoms within constriction_distance_cutoff + bool is_collision = FALSE; +#ifdef USE_BHTREE + + if (constriction_grid) { + int bhTreeNbIndices = findBHcloseAtomsdist(bht, fcc, + constriction_distance_cutoff, + closeAtomsIndices[thread], closeAtomsDistances[thread], + num_receptor_atoms); + c_count[mapi] = bhTreeNbIndices; +// DEBUG +// fprintf(tlogFile, "\n CMAP xyz= %7.3f %7.3f %7.3f %2d atom within %5.3f Ang\n", +// fcc[X], fcc[Y], fcc[Z], bhTreeNbIndices, constriction_distance_cutoff); + } + + if ((! map_receptor_interior) && (elecPE>=0 || floating_grid)) { + // check for collision with any receptor atoms + // if collision, do not compute electrostatics or + // floating grid values (as these are costly) + int bhTreeNbIndices = findBHcloseAtomsdist(bht, fcc, + BH_collision_dist, + closeAtomsIndices[thread], closeAtomsDistances[thread], + num_receptor_atoms); + + if (bhTreeNbIndices > 0) { + is_collision = TRUE; + if(outlev>=LOGRUNVV) + fprintf(tlogFile, "\n MAP_INT xyz= %7.3f %7.3f %7.3f %2d atom%s within %5.3f Ang\n", + fcc[X], fcc[Y], fcc[Z], + bhTreeNbIndices, plural(bhTreeNbIndices), BH_collision_dist); + if(outlev>=LOGRUNVVV) for (int i=0;i=0) gridmap[elecPE].energy[mapi] = 0; + if(floating_grid) r_min[mapi] = BH_collision_dist; + } + } +#endif + + + + /* + * Loop 1 of 2: + * Do all Receptor atoms, regardless of distance cutoff. + * Performed only if electrostatic or floating maps are requested, + * or a constriction_grid is requested and USE_BHTREE isn't defined, + * and the grid point is not in collision with any receptor atom. + * Note that 'is_collision' is always false if USE_BHTREE isn't defined. + */ + if( (!is_collision) && (elecPE>=0 || floating_grid +#ifndef USE_BHTREE + || constriction_grid +#endif + ) ) { + + double e = 0; /* local accumumlator for this grid point */ + for (int ia = 0; ia < num_receptor_atoms; ia++) { + /* + * Get distance, r, from current grid point, c, to this receptor atom, coord, + */ + double r = xyzxyzdist( coord[ia], c); + if (r < APPROX_ZERO) r = APPROX_ZERO; + double inv_rmax = 1./max(r, 0.5); + + /* make sure lookup index is in the tables */ + int indx_r = min(lookup(r), NDIEL-1); + + if (floating_grid) { + /* Calculate the so-called "Floating Grid"... */ + r_min[mapi] = min(r, r_min[mapi]); + } +#ifndef USE_BHTREE + if (constriction_grid && r <= constriction_distance_cutoff) { + c_count[mapi]++; + } +#endif + + /* elecPE is the next-to-last last grid map, i.e. electrostatics */ + /* if use_vina_potential, electPE is -1 */ + if ((not use_vina_potential) && elecPE>=0) { + if (dddiel) { + /* Distance-dependent dielectric... */ + /*apply the estat forcefield coefficient/weight here */ + e += charge[ia] *inv_rmax * et.r_epsilon_fn[indx_r] * AD4.coeff_estat; + } else { + /* Constant dielectric... */ + e += charge[ia] * inv_rmax * invdielcal * AD4.coeff_estat; + } + } // if elecPE + }/* ia loop, over all receptor atoms, no distance cutoff... */ + if(elecPE>=0) gridmap[elecPE].energy[mapi] = e; + }/* if elecPE or floating */ + + // M Pique Oct 2015 TODO combine this loop with one above + /* NEW2: Find Closest Hbond */ + rminH=999999.; + closestH= -1; // none found yet + if(num_atom_maps>0) for (int inh = 0; inh < nhbond_12; inh++) { + int ia = hbond_12[inh]; + // if ((hbond[ia]==1)||(hbond[ia]==2)||(hbond[ia]==6)) DS or D1 or AD // N3P: directionality for AD not required, right? + //if ((hbond[ia]==1)||(hbond[ia]==2)) {/*DS or D1 or AD*/ + bool breakout=FALSE; + double d[XYZ]; + for (int i = 0; i < XYZ; i++) { + d[i] = coord[ia][i] - c[i]; + if(fabs(d[i])>rminH) { + breakout=TRUE; + break; + } + } + if(breakout) continue; + double r = hypotenuse( d[X],d[Y],d[Z] ); + if (r < rminH) { + rminH = r; + closestH = ia; + } + //} /* Hydrogen test */ + } /* inh loop */ + + /* MPique declare error if no closestH was found */ + if(num_atom_maps>0&&closestH<0) { + if(nthreads>1) threadLogFreeAll(); + print_error( logFile, FATAL_ERROR, "no closestH atom was found"); + } + /* END NEW2: Find Min Hbond */ + + if(num_atom_maps>0 || dsolvPE>=0) { // huge block only invoked if atom affinity or desolvation maps requested... + /* Loop 2 of 2: consider only atoms within distance cutoff */ +#ifdef USE_BHTREE + int bhTreeNbIndices = findBHcloseAtomsdist(bht, fcc, BH_cutoff_dist, + closeAtomsIndices[thread], closeAtomsDistances[thread], num_receptor_atoms); + + if(outlev>=LOGRUNVVV) fprintf(tlogFile, " bhTreeNbIndices= %3d BH_cutoff_dist= %.2f\n", + bhTreeNbIndices, BH_cutoff_dist); + for (int ibh = 0; ibh < bhTreeNbIndices; ibh++) { + int ia = closeAtomsIndices[thread][ibh]; + double r = closeAtomsDistances[thread][ibh]; + +#else + for (int ia = 0; ia < num_receptor_atoms; ia++) { +#endif + double dnorm[XYZ]; // normalized grid-point- to - atom vector + bool warned = false; + /* + * Get distance, r, from current grid point, c, to this receptor atom, coord, + */ + for (int i = 0; i < XYZ; i++) { + d[i] = coord[ia][i] - c[i]; + } +#ifndef USE_BHTREE + double r = hypotenuse( d[X], d[Y], d[Z]); +#endif + /* + * If distance from grid point to atom ia is too large, + * or if atom is a disordered hydrogen, + * add nothing to the grid-point's non-bond energy; + * just continue to next atom... + */ + if ( r > SOFTNBC) { + continue; /* onto the next atom... */ + } + if ( disorder_h && disorder[ia] && atom_type[ia] == hydrogen ) { /* N3P: add check for AD here too?*/ + continue; /* on to the next atom... */ + } + + if (r < APPROX_ZERO) { + r = APPROX_ZERO; + } + double inv_r = 1./r; + + for (int i = 0; i < XYZ; i++) { + dnorm[i] = d[i] * inv_r; + } + /* make sure both lookup indices are in the tables */ + int indx_r = min(lookup(r), NDIEL-1); + int indx_n = min(lookup(r), NEINT-1); + + + racc = 1.; + rdon = 1.; +/* NEW2 Hramp ramps in Hbond acceptor probes */ + Hramp = 1.; +/* END NEW2 Hramp ramps in Hbond acceptor probes */ + + if (hbond[ia] == 2) {/*D1*/ + /* + * ia-th receptor atom = Hydrogen ( 4 = H ) + * => receptor H-bond donor, OH or NH. + * calculate racc for H-bond ACCEPTOR PROBES at this grid pt. + * ==== ====================== + */ + double cos_theta = 0.; + /* + * dnorm[] = Unit vector from current grid pt to ia_th m/m atom. + * cos_theta = d dot rvector == cos(angle) subtended. + */ + for (int i = 0; i < XYZ; i++) { + cos_theta -= dnorm[i] * rvector[ia][i]; + } + if (cos_theta <= 0.) { + /* + * H->current-grid-pt vector >= 90 degrees from + * N->H or O->H vector, + */ + racc = 0.; + } else { + /* + * racc = [cos(theta)]^2.0 for N-H + * racc = [cos(theta)]^4.0 for O-H, + */ + switch( rexp[ia] ) { + double tmp; + case 1: + default: + racc = cos_theta; + break; + case 2: + racc = cos_theta*cos_theta; + break; + case 4: + tmp = cos_theta*cos_theta; + racc = tmp*tmp; + break; + } + /* racc = pow( cos_theta, (double)rexp[ia]); */ + /* NEW2 calculate dot product of bond vector with bond vector of best hbond */ + if (ia == closestH) { + Hramp = 1.; + } else { + double theta; + double cos_theta = 0.; + for (int i = 0; i < XYZ; i++) { + cos_theta += rvector[closestH][i] * rvector[ia][i]; + } + cos_theta = min(cos_theta, 1.0); + cos_theta = max(cos_theta, -1.0); + theta = acos(cos_theta); + Hramp = 0.5-0.5*cos(theta * 120./90.); + } /* ia test for closestH */ +/* END NEW2 calculate dot product of bond vector with bond vector of best hbond */ + } + /* endif (atom_type[ia] == hydrogen) */ + } else if (hbond[ia] == 4) { + /* NEW Directional N acceptor */ + /* + ** ia-th macromolecule atom = Nitrogen ( 4 = H ) + ** calculate rdon for H-bond Donor PROBES at this grid pt. + ** ==== ====================== + */ + double cos_theta = 0.; + /* + ** dnorm[] = Unit vector from current grid pt to ia_th m/m atom. + ** cos_theta = d dot rvector == cos(angle) subtended. + */ + for (int i = 0; i < XYZ; i++) { + cos_theta -= dnorm[i] * rvector[ia][i]; + } + + if (cos_theta <= 0.) { + /* + ** H->current-grid-pt vector >= 90 degrees from + ** X->N vector, + */ + rdon = 0.; + } else { + /* + ** racc = [cos(theta)]^2.0 for H->N + */ + rdon = cos_theta*cos_theta; + } + /* endif (atom_type[ia] == nitrogen) */ + /* end NEW Directional N acceptor */ + } else if ((hbond[ia] == 5) && !disorder[ia] ) {/*A2*/ + /* + ** ia-th receptor atom = Oxygen + ** => receptor H-bond acceptor, oxygen. + */ + + double t0, ti; + + /* check to see that probe is in front of oxygen, not behind */ + double cos_theta = 0.; + for (int i = 0; i < XYZ; i++) { + cos_theta -= dnorm[i] * rvector[ia][i]; + } + /* + ** t0 is the angle out of the lone pair plane, calculated + ** as 90 deg - acos (vector to grid point DOT lone pair + ** plane normal) + */ + t0 = 0.; + for (int i = 0; i < XYZ; i++) { + t0 += dnorm[i] * rvector2[ia][i]; + } + if (t0 > 1.) { + t0 = 1.; + /*(void) sprintf( message, "I just prevented an attempt to take the arccosine of %f, a value greater than 1.\n", t0); + print_error( tlogFile, WARNING, message );Feb2012*/ + } else if (t0 < -1.) { + t0 = -1.; + /*(void) sprintf( message, "I just prevented an attempt to take the arccosine of %f, a value less than -1.\n", t0); + print_error( tlogFile, WARNING, message );Feb2012*/ + } + t0 = PI_halved - acos(t0); + /* + ** ti is the angle in the lone pair plane, away from the + ** vector between the lone pairs, + ** calculated as (grid vector CROSS lone pair plane normal) + ** DOT C=O vector - 90 deg + */ + double cross[XYZ]; + cross[0] = dnorm[1] * rvector2[ia][2] - dnorm[2] * rvector2[ia][1]; + cross[1] = dnorm[2] * rvector2[ia][0] - dnorm[0] * rvector2[ia][2]; + cross[2] = dnorm[0] * rvector2[ia][1] - dnorm[1] * rvector2[ia][0]; + double rd2 = sq(cross[0]) + sq(cross[1]) + sq(cross[2]); + if (rd2 < APPROX_ZERO) { + if ((rd2 == 0.) && !warned) { + (void) sprintf ( message, + "At receptor H-bond acceptor, Atom %d non-disordered oxygen [type %d %s] attempt to divide by zero was just prevented.\n\n", + ia+1, atom_type[ia], receptor_types[atom_type[ia]]); + print_error( tlogFile, WARNING, message ); + for (int i=0;i= 0.) { + if (ti > 1.) { + ti = 1.; + /*(void) sprintf( message, "I just prevented an attempt to take the arccosine of %f, a value greater than 1.\n", ti); + print_error( tlogFile, WARNING, message );Feb2012*/ + } else if (ti < -1.) { + ti = -1.; + /*(void) sprintf( message, "I just prevented an attempt to take the arccosine of %f, a value less than -1.\n", ti); + print_error( tlogFile, WARNING, message );Feb2012*/ + } + ti = acos(ti) - PI_halved; + if (ti < 0.) { + ti = -ti; + } + /* the 2.0*ti can be replaced by (ti + ti) in: rdon = (0.9 + 0.1*sin(2.0*ti))*cos(t0);*/ + rdon = (0.9 + 0.1*sin(ti + ti))*cos(t0); + } else if (cos_theta >= -0.34202) { + /* 0.34202 = cos (100 deg) */ + rdon = 562.25*pow(0.116978 - sq(cos_theta), 3.)*cos(t0); + } + /* endif atom_type == oxygen, not disordered */ + } else if ( disorder[ia] && hbond[ia] == 5 ) {/*A2*/ + /* cylindrically disordered hydroxyl */ + double theta; + double cos_theta = 0.; + for (int i = 0; i < XYZ; i++) { + cos_theta -= dnorm[i] * rvector[ia][i]; + } + if (cos_theta > 1.) { + cos_theta = 1.; + /*(void) sprintf( message, "I just prevented an attempt to take the arccosine of %f, a value greater than 1.\n", cos_theta); + print_error( tlogFile, WARNING, message );Feb2012*/ + } else if (cos_theta < -1.) { + cos_theta = -1.; + /*(void) sprintf( message, "I just prevented an attempt to take the arccosine of %f, a value less than -1.\n", cos_theta); + print_error( tlogFile, WARNING, message );Feb2012*/ + } + theta = acos(cos_theta); + racc = 0.; + rdon = 0.; + if (theta <= 1.24791 + PI_halved) { + /* 1.24791 rad = 180 deg minus C-O-H bond angle, + ** 108.5 deg */ + rdon = pow(cos(theta - 1.24791), 4.); + racc = rdon; + } + } /* end atom_type tests used to set rdon and racc */ + + /* + * For each probe atom-type, + * Sum pairwise interactions between each probe + * at this grid point (c[0:2]) + * and the current receptor atom, ia... + * + * Note: if option "separate_desolvation_maps" is on, + * (1) map_index will be incremented inside this loop. + * (2) map_index is the vdW/Hb map, whereas map_index+1 + * is the paired charge-independent desolvation map. + * MPique 2020 + */ + for (int map_index = 0; map_index < num_atom_maps; map_index++) { + + /* We do not want to change the current energy value + * for any covalent maps, make sure iscovalent is + * false... */ + + if (gridmap[map_index].is_covalent) continue; + if (gridmap[map_index].is_hbonder == TRUE) { + /* current map_index PROBE forms H-bonds... */ + double rsph; + /* rsph ramps in angular dependence for distances with negative energy */ + rsph = et.e_vdW_Hb[atom_type[ia]][map_index][indx_n]/100.; + rsph = max(rsph, 0.); + rsph = min(rsph, 1.); + if ((gridmap[map_index].hbond==3||gridmap[map_index].hbond==5||gridmap[map_index].hbond==6) /*AS or A2 or AD N3P:modified*/ + &&(hbond[ia]==1||hbond[ia]==2||hbond[ia]==6)){/*DS or D1 or AD N3P:modified*/ + /* PROBE can be an H-BOND ACCEPTOR, */ + if ( !disorder[ia] ) { + if (outlev>LOGRUNVVV) { + fprintf(tlogFile, " ORDER_H HBA %2s map xyz(%5.1f %5.1f %5.1f) map_hbond=%2s atom ia=%2d hbond=%2s r=%3.1f Hramp=%5.2f racc=%5.2f rsph=%5.2f flag=%d", + gridmap[map_index].type, c[X], c[Y], c[Z], hbtname[gridmap[map_index].hbond], ia+1, hbtname[hbond[ia]], r, Hramp, racc, rsph, hbondflag[map_index]); + fprintf(tlogFile, " was %.4f", gridmap[map_index].energy[mapi]); + } + gridmap[map_index].energy[mapi] + += et.e_vdW_Hb[atom_type[ia]][map_index][indx_n] * Hramp * (racc + (1. - racc)*rsph); + if (outlev>LOGRUNVVV) fprintf(tlogFile, " now %.4f\n", gridmap[map_index].energy[mapi]); + } else { + int indx_h = min(max(0, lookup(r - 1.10)), NEINT-1); + if (outlev>LOGRUNVVV) { + fprintf(tlogFile, " DISORDER_H HBA %2s map xyz(%5.1f %5.1f %5.1f) map_hbond=%2s atom ia=%2d hbond=%2s r=%3.1f rh=%3.1f Hramp=%5.2f racc=%5.2f rsph=%5.2f flag=%d", + gridmap[map_index].type, c[X], c[Y], c[Z], hbtname[gridmap[map_index].hbond], ia+1, hbtname[hbond[ia]], r, max(0,r-1.10),Hramp, racc, rsph, hbondflag[map_index]); + fprintf(tlogFile, " was %.4f", gridmap[map_index].energy[mapi]); + } + gridmap[map_index].energy[mapi] \ + += et.e_vdW_Hb[hydrogen][map_index][indx_h] * Hramp * (racc + (1. - racc)*rsph); + if (outlev>LOGRUNVVV) fprintf(tlogFile, " now %.4f\n", gridmap[map_index].energy[mapi]); + + } + } else if ((gridmap[map_index].hbond==4 || gridmap[map_index].hbond==6 ) /*A1, AD: N3P: modified*/ + &&(hbond[ia]==1||hbond[ia]==2||hbond[ia]==6)) { /*DS,D1, AD: N3P: modified*/ + if (outlev>LOGRUNVVV) { + fprintf(tlogFile, " ---ORDER_H HBA %2s map xyz(%5.1f %5.1f %5.1f) map_hbond=%2s atom ia=%2d hbond=%2s r=%3.1f Hramp=%5.2f racc=%5.2f rsph=%5.2f flag=%d:=1\n", + gridmap[map_index].type, c[X], c[Y], c[Z], hbtname[gridmap[map_index].hbond], ia+1, hbtname[hbond[ia]], r, Hramp, racc, rsph, hbondflag[map_index]); + } + hbondmin[map_index] = min( hbondmin[map_index],et.e_vdW_Hb[atom_type[ia]][map_index][indx_n] * (racc+(1.-racc)*rsph)); + hbondmax[map_index] = max( hbondmax[map_index],et.e_vdW_Hb[atom_type[ia]][map_index][indx_n] * (racc+(1.-racc)*rsph)); + hbondflag[map_index] = TRUE; + } else if ((gridmap[map_index].hbond==1||gridmap[map_index].hbond==2||gridmap[map_index].hbond==6)&& (hbond[ia]>2||hbond[ia]==6)){/*DS,D1 vs AS,A1,A2,AD N3P:modified*/ + + double temp_hbond_enrg; + /* PROBE is H-BOND DONOR, */ + if ( disorder[ia] ) { + /* MP experimental @@@@ added 2018-11-20 */ + int indx_h = min(max(0, lookup(r - 1.10)), NEINT-1); + if (outlev>LOGRUNVVV) { + /* debug print: */ + fprintf(tlogFile, " DISORDER_H HBD %2s map xyz(%5.1f %5.1f %5.1f) map_hbond=%2s atom ia=%2d hbond=%2s r=%3.1f rh=%3.1f Hramp=%5.2f rdon=%5.2f rsph=%5.2f flag=%d", + gridmap[map_index].type, c[X], c[Y], c[Z], hbtname[gridmap[map_index].hbond], ia+1, hbtname[hbond[ia]], r, max(0,r-1.10),Hramp, rdon, rsph, hbondflag[map_index]); + + fprintf(tlogFile, " was %.4f", gridmap[map_index].energy[mapi]); + } + gridmap[map_index].energy[mapi] \ + += et.e_vdW_Hb[hydrogen][map_index][indx_h] \ + * Hramp * (rdon + (1. - rdon)*rsph); + if (outlev>LOGRUNVVV) fprintf(tlogFile, " now %.4f\n", gridmap[map_index].energy[mapi]); + + } else { + if (outlev>LOGRUNVVV) { + fprintf(tlogFile, " ORDER_H HBD %2s map xyz(%5.1f %5.1f %5.1f) map_hbond=%2s atom ia=%2d hbond=%2s r=%3.1f Hramp=%5.2f rdon=%5.2f rsph=%5.2f flag=%d:=1\n", + gridmap[map_index].type, c[X], c[Y], c[Z], hbtname[gridmap[map_index].hbond], ia+1, hbtname[hbond[ia]], r, Hramp, rdon, rsph, hbondflag[map_index]); + } + temp_hbond_enrg = et.e_vdW_Hb[atom_type[ia]][map_index][indx_n] * (rdon + (1. - rdon)*rsph); + hbondmin[map_index] = min( hbondmin[map_index], temp_hbond_enrg); + hbondmax[map_index] = max( hbondmax[map_index], temp_hbond_enrg); + hbondflag[map_index] = TRUE; + } + } else { + /* hbonder PROBE-ia cannot form a H-bond..., */ + if (outlev>LOGRUNVVV) { + fprintf(tlogFile, " NO-HBOND MAP %2s map xyz(%5.1f %5.1f %5.1f) map_hbond=%2s atom ia=%2d hbond=%2s r=%3.1f Hramp=%5.2f rdon=%5.2f rsph=%5.2f flag=%d", + gridmap[map_index].type, c[X], c[Y], c[Z], hbtname[gridmap[map_index].hbond], ia+1, hbtname[hbond[ia]], r, Hramp, rdon, rsph, hbondflag[map_index]); + fprintf(tlogFile, " was %.4f", gridmap[map_index].energy[mapi]); + } + gridmap[map_index].energy[mapi] + += et.e_vdW_Hb[atom_type[ia]][map_index][indx_n]; + if (outlev>LOGRUNVVV) { + fprintf(tlogFile, " now %.4f\n", gridmap[map_index].energy[mapi]); + } + } + } else { /*end of is_hbonder*/ + /* PROBE does not form H-bonds..., */ + gridmap[map_index].energy[mapi] + += et.e_vdW_Hb[atom_type[ia]][map_index][indx_n]; + }/* end hbonder tests */ + + if (not use_vina_potential){ + + /* add desolvation energy */ + /* forcefield desolv coefficient/weight in sol_fn*/ + if (separate_desolvation_maps) map_index++; + gridmap[map_index].energy[mapi] + += gridmap[map_index].solpar_probe * vol[ia]*et.sol_fn[indx_r] + + (solpar[ia]+solpar_q*fabs(charge[ia]))*gridmap[map_index].vol_probe*et.sol_fn[indx_r]; + } + } /* end of loop over all num_atom_maps index values */ + + /* compute desolvation map value */ + if ((not use_vina_potential) && dsolvPE>=0){ + if(outlev>=LOGRUNVVV) fprintf(tlogFile, " r=%8.3f ", r); + if(outlev>=LOGRUNVVV) fprintf(tlogFile, + " dsolvPE += solpar_q=%8.3f * vol[ia=%3d]=%8.3f * et.sol_fn[indx_r=%4d]=%9.4f %9.4f += %9.4f", + solpar_q, ia, vol[ia], indx_r, et.sol_fn[indx_r], + gridmap[dsolvPE].energy[mapi], + solpar_q * vol[ia] * et.sol_fn[indx_r]); + gridmap[dsolvPE].energy[mapi] + += solpar_q * vol[ia] * et.sol_fn[indx_r]; + if(outlev>=LOGRUNVVV) fprintf(tlogFile, + " -> %9.4f\n", gridmap[dsolvPE].energy[mapi]); + } + +#ifdef USE_BHTREE + }/* ia loop, over all receptor atoms within distance cutoff */ +#else + } /* ibh loop */ +#endif + + /* adjust maps of hydrogen-bonding atoms by adding largest and + * smallest interaction of all 'pair-wise' interactions with receptor atoms + * + * David Goodsell note and fix 2017-03-22: the max(0,..) handles the case + * when there is only one acceptor atom in the receptor - then both the min and max + * have the same energy and it was incorrectly being added twice. + * M Pique TODO can this damage covalent maps? (prob not as they are not hbondflag) + */ + for (int map_index = 0; map_index < num_atom_maps; map_index++) { + if (hbondflag[map_index]) { + // DEBUG print MP 2019-04 + if (outlev>LOGRUNVVV) fprintf(tlogFile, + " adjust map[%2d] gridpt %5.1f %5.1f %5.1f E was %8.4f hbondmin=%6.2f hbondmax=%6.2f ", + map_index, c[X], c[Y], c[Z], gridmap[map_index].energy[mapi], hbondmin[map_index], hbondmax[map_index]); + gridmap[map_index].energy[mapi] + += ( hbondmin[map_index] + max(hbondmax[map_index],0) ); + // DEBUG print MP 2019-04 + if (outlev>LOGRUNVVV) fprintf(tlogFile, " now %8.4f\n", gridmap[map_index].energy[mapi]); + } + } // map_index loop for hbondflag handling + } // end if num_atom_maps>0 or dsolvPE>=0 + } /* ix/icoord[X] loop */ + } /* iy/icoord[Y] loop */ + + grd_end = times( &tms_grd_end); + if(outlev>=LOGFORADT) { +#pragma omp critical + { + // Note: this line is used by Michel Sanner to create progress bar. + // Even if running in parallel, it goes to the original logFile + // Note the plane number reported is sequential, and has no necessary + // relation to the iz value, because the planes are done + // asynchronously MP + ++nDone; + timeRemaining = (float)(grd_end - grd_start) * idct * (float)(n1[Z] - nDone); + float percentdone = 100. * nDone / (double) n1[Z]; + + (void) fprintf( logFile, " %6d %8.3lf %5.1lf%% ", + nDone-ne[Z]-1, + cgridmin[Z] + (double) (nDone-1) * spacing, + percentdone); + prHMSfixed( timeRemaining, logFile); + (void) fprintf( logFile, " "); + timesys( grd_end - grd_start, &tms_grd_start, &tms_grd_end, logFile); + if(outlev>LOGRUNV && nthreads>1) { + fprintf(tlogFile, "Finished plane iz=%d icoord=%d z=%8.2f thread=%d\n", + iz,icoord[Z],c[Z],thread); + } + (void) fflush( logFile); + } + } + if(nthreads>1) threadLogClose(iz); +} /* icoord[Z] loop */ + + /* write log files */ + if(nthreads>1) { + for(int j=0;j=0) +(void) fprintf( logFile, " %d\t %c\t %6.2lf\t%9.2le\tElectrostatic Potential\n", elecPE+1, 'e', gridmap[elecPE].energy_min, gridmap[elecPE].energy_max); + +if(dsolvPE>=0) +(void) fprintf( logFile, " %d\t %c\t %6.2lf\t%9.2le\tDesolvation Potential\n", dsolvPE+1, 'd', gridmap[dsolvPE].energy_min, gridmap[dsolvPE].energy_max); + +(void) fprintf( logFile, "\n\n * Note: Every pairwise-atomic interaction was clamped at %.2f\n\n", EINTCLAMP); +} +/* + * Close all files, ************************************************************ + */ + +for (int i = 0; i < num_maps; i++) { + (void) fclose( gridmap[i].map_fileptr); +} +if (floating_grid) { + (void) fclose(floating_grid_fileptr); +} +if (constriction_grid) { + (void) fclose(constriction_grid_fileptr); +} + +/* Free up the memory allocated to the gridmap objects... */ +// dont bother free(gridmap); + +(void) fprintf( logFile, "\n%s: Successful Completion.\n", programname); // do not tinker with this, used by ADT and by automated tests + +job_end = times( &tms_job_end); +timesyshms( job_end - job_start, &tms_job_start, &tms_job_end, logFile); + +(void) fclose( logFile); + +#ifdef BOINCCOMPOUND + boinc_fraction_done(1.); +#endif + +#ifdef BOINC + + boinc_finish(0); /* should not return */ +#endif + +return EXIT_SUCCESS; // POSIX, defined in stdlib.h +} +/* + * End of main function. + */ + +static int get_rec_index(const char key[]) { + ParameterEntry * found_parm; + found_parm = apm_find(key); + if (found_parm != NULL) + return found_parm->rec_index; + return -1; +} + + +static int get_map_index(const char key[]) { + ParameterEntry * found_parm; + found_parm = apm_find(key); + if (found_parm != NULL) + return found_parm->map_index; + return -1; +} + +// convenience function - normalize v1 if possible, in place +// return true length before normalization +static double vect_normalize ( double v1[XYZ] ) +{ + double rd = 0.; + double inv_rd; + rd = vect3len(v1); + if (rd < APPROX_ZERO) inv_rd =1. / APPROX_ZERO; + else inv_rd = 1./rd; + + for (int i = 0; i < XYZ; i++) v1[i] *= inv_rd; + return rd; +} +// convenience function - subtract v2 from v1, normalize if possible, put into vresult +// return true length before normalization +static double vect_sub_normalize ( double vresult[XYZ], double v1[XYZ], double v2[XYZ] ) +{ + double rd2 = 0.; + double inv_rd; + double rd; + for (int i = 0; i < XYZ; i++) { + vresult[i] = v1[i]-v2[i]; + rd2 += sq(vresult[i]); + } + if (rd2 < APPROX_ZERO) rd = APPROX_ZERO; + else rd = sqrt(rd2); + inv_rd = 1./rd; + for (int i = 0; i < XYZ; i++) vresult[i] *= inv_rd; + return rd; +} + + +#ifdef BOINC +/* Dummy graphics API entry points. + * This app does not do graphics, but it still must provide these callbacks. + */ + +void app_graphics_render(int xs, int ys, double time_of_day) {} +void app_graphics_reread_prefs(){} +void boinc_app_mouse_move(int x, int y, bool left, bool middle, bool right ){} +void boinc_app_mouse_button(int x, int y, int which, bool is_down){} +void boinc_app_key_press(int wParam, int lParam){} +void boinc_app_key_release(int wParam, int lParam){} +#endif + + +/* Windows entry point WinMain() */ + +#ifdef NOTNEEDED +#ifdef _WIN32 + +/******************************************************* + * Windows: Unix applications begin with main() while Windows applications + * begin with WinMain, so this just makes WinMain() process the command line + * and then invoke main() + */ + +int WINAPI WinMain(HINSTANCE hInst, HINSTANCE hPrevInst, + LPSTR Args, int WinMode) +{ + LPSTR command_line; + char* argv[100]; + int argc; + + command_line = GetCommandLine(); + argc = parse_command_line( command_line, argv ); + return main(argc, argv); +} + +#endif +#endif + + + +/* + * EOF + */ From d69f2fe21bdca34462e019882413163975d4864a Mon Sep 17 00:00:00 2001 From: Amy He Date: Sat, 19 Apr 2025 22:37:12 -0700 Subject: [PATCH 41/45] change O2 to O3 for msvc --- .DS_Store | Bin 0 -> 8196 bytes builddir.zip | Bin 0 -> 8484420 bytes meson.build | 2 +- 3 files changed, 1 insertion(+), 1 deletion(-) create mode 100644 .DS_Store create mode 100644 builddir.zip diff --git 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