Building AutoGrid on Windows using MSVC and Meson

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"},

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

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')

ad4_shared/parse_param_line.cc

@@ -33,6 +33,10 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved.
 #include <ctype.h>
 #include "parse_param_line.h"
 
+#ifdef _WIN32
+#include "win_compat.h"
+#endif
+
 #ifdef DEBUG
 extern int debug;
 extern FILE *logFile; // DEBUG only

ad4_shared/printdate.cc

@@ -28,7 +28,11 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved.
 #include <stdio.h>
 #include <sys/types.h>
 
+#ifdef _WIN32
+#include "win_compat.h"
+#else
 #include <sys/time.h>
+#endif
 
 #ifdef HAVE_CONFIG_H
 #   include <config.h>
@@ -37,7 +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;

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

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,
@@ -199,9 +200,10 @@ 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];
@@ -382,6 +384,8 @@ void setup_parameter_library( FILE *logFile, const int outlev,
     } // while there is another line of parameters to read in
 }
 
+} // extern "C"
+
 const char * report_parameter_library() {
     return parameter_library;
 }

ad4_shared/read_parameter_library.h

@@ -29,28 +29,35 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved.
 
 #include "autocomm.h"
 
+#ifdef __cplusplus
+extern "C" {
+#endif
+
 void read_parameter_library(
-	FILE *logFile,
-        const int outlev,
-        const char *const FN_parameter_library,
-	Linear_FE_Model *AD4
-        );
+    FILE *logFile,
+    int outlev,
+    const char *FN_parameter_library,
+    Linear_FE_Model *AD4
+);
 
 void setup_parameter_library(
-	FILE *logFile,
-        const int outlev,
-        const char * model_text,
-        const Unbound_Model unbound_model,
-	Linear_FE_Model *AD4
-        );
-
-// 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
-                      );
-
-
+    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 */

ad4_shared/targetfile.cc

@@ -31,7 +31,11 @@ static const char* const ident[] = {ident[1], "@(#)$Id: targetfile.cc,v 1.1 2020
 #include <stdio.h> // for fgets()
 #include <ctype.h> // for isspace()
 #include <string.h>
+#ifdef _WIN32
+#include "win_compat.h"
+#else
 #include <unistd.h> // for mkstemps()
+#endif
 #include "autocomm.h"
 #include "parse_dpf_line.h"
 #include "dpftoken.h"

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 <stdio.h>  */
 #include <stdlib.h>
+#ifdef _WIN32
+#include "win_compat.h"
+#else
 #include <unistd.h>
+#endif
 
 static char **tfilename /*[max_threads]*/;
 static FILE **tfileptr /*[max_threads]*/;

ad4_shared/timesys.cc

@@ -24,7 +24,11 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved.
 
  */
 
+#ifdef _WIN32
+#include "win_compat.h"
+#else
 #include <unistd.h>
+#endif
 
 #ifdef HAVE_CONFIG_H
 #   include <config.h>

ad4_shared/timesys.h

@@ -35,7 +35,7 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved.
 #include <sys/times.h>
 #else
 #ifdef _WIN32
-#include "mingw_sys_times.h"
+#include "win_compat.h"
 #else
 #include <sys/times.h>
 #endif

ad4_shared/timesyshms.cc

@@ -31,7 +31,11 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved.
 #include <stdio.h>
 #include <sys/types.h>
 
+#ifdef _WIN32
+#include "win_compat.h"
+#else
 #include <unistd.h>
+#endif
 
 #include "timesyshms.h"
 

ad4_shared/timesyshms.h

@@ -34,7 +34,7 @@ Copyright (C) 2009 The Scripps Research Institute. All rights reserved.
 #include <sys/times.h>
 #else
 #ifdef _WIN32
-#include "mingw_sys_times.h"
+#include "win_compat.h"
 #else 
 #include <sys/times.h>
 #endif

ad4_shared/win_compat.cc

@@ -0,0 +1,49 @@
+#include <windows.h>
+#include <time.h>
+#include <string.h>
+#include "win_compat.h"
+
+#ifndef CLOCKS_PER_SEC
+#define CLOCKS_PER_SEC 1000
+#endif
+
+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 / CLOCKS_PER_SEC));
+    buffer->tms_stime = (clock_t)(k.QuadPart / 10000 / (1000 / CLOCKS_PER_SEC));
+    buffer->tms_cutime = 0;
+    buffer->tms_cstime = 0;
+  } else {
+    memset(buffer, 0, sizeof(*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<DWORD>(len);
+  return GetComputerNameA(name, &dlen) ? 0 : -1;
+}
+
+long sysconf(int name) {
+  if (name == _SC_CLK_TCK) {
+    return CLOCKS_PER_SEC;
+  } else {
+    return -1L;
+  }
+}

ad4_shared/win_compat.h

@@ -0,0 +1,48 @@
+#ifdef _WIN32
+#ifndef WIN_COMPAT_H
+#define WIN_COMPAT_H
+
+#include <io.h>
+#include <direct.h>
+#include <process.h>
+#include <ctime>
+#include <cstring>
+#include <time.h>
+
+// Portable function aliases
+#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
+
+#ifndef bzero
+#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
+
+// Declarations only – definitions go in win_compat.cc
+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

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.                                                                       */

banner.cpp

@@ -28,7 +28,7 @@
 #include <stdio.h>
 #include "autogrid.h"
 
-void banner( char * version_num, FILE *logFile)
+void banner(const char *version_num, FILE *logFile)
 
 {
 

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 "win_compat.h"
+#endif
+
 int gpfparser( char line[LINE_LEN] )
 
 /******************************************************************************/