src/kernel/fflibutil.c

   1 /*  -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
   2  *
   3  *
   4  *                This source code is part of
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   6  *                 G   R   O   M   A   C   S
   7  *
   8  *          GROningen MAchine for Chemical Simulations
   9  *
  10  *                        VERSION 3.2.0
  11  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  12  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  13  * Copyright (c) 2001-2004, The GROMACS development team,
  14  * check out http://www.gromacs.org for more information.
  15
  16  * This program is free software; you can redistribute it and/or
  17  * modify it under the terms of the GNU General Public License
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  35  */
  36 #ifdef HAVE_CONFIG_H
  37 #include <config.h>
  38 #endif
  39
  40 #include <stdio.h>
  41 #include <stdlib.h>
  42 #include <string.h>
  43 #include <sys/types.h>
  44 #include <sys/stat.h>
  45 #include <fcntl.h>
  46 #include "sysstuff.h"
  47 #include "string2.h"
  48 #include "futil.h"
  49 #include "network.h"
  50 #include "gmx_fatal.h"
  51 #include "smalloc.h"
  52 #include "statutil.h"
  53
  54 #if ((defined WIN32 || defined _WIN32 || defined WIN64 || defined _WIN64) && !defined __CYGWIN__ && !defined __CYGWIN32__)
  55 #include <direct.h>
  56 #include <io.h>
  57 #endif
  58
  59 #ifdef HAVE_UNISTD_H
  60 #include <unistd.h>
  61 #endif
  62
  63 #ifdef GMX_THREADS
  64 #include "thread_mpi.h"
  65 #endif
  66
  67 #include "fflibutil.h"
  68
  69 const char *fflib_forcefield_dir_ext()
  70 {
  71     return ".ff";
  72 }
  73
  74 const char *fflib_forcefield_itp()
  75 {
  76     return "forcefield.itp";
  77 }
  78
  79 const char *fflib_forcefield_doc()
  80 {
  81     return "forcefield.doc";
  82 }
  83
  84 void fflib_filename_base(const char *filename,char *filebase,int maxlen)
  85 {
  86     const char *cptr;
  87     char *ptr;
  88
  89     cptr = strrchr(filename,DIR_SEPARATOR);
  90     if (cptr != NULL)
  91     {
  92         /* Skip the separator */
  93         cptr += 1;
  94     }
  95     else
  96     {
  97         cptr = filename;
  98     }
  99     if (strlen(filename) >= (size_t)maxlen)
 100     {
 101         gmx_fatal(FARGS,"filename is longer (%d) than maxlen (%d)",
 102                   strlen(filename),maxlen);
 103     }
 104     strcpy(filebase,cptr);
 105     /* Remove the extension */
 106     ptr = strrchr(filebase,'.');
 107     if (ptr != NULL)
 108     {
 109         ptr[0] = '\0';
 110     }
 111 }
 112
 113 static void sort_filenames(int n,char **name,char **name2)
 114 {
 115     /* Slow sort, but we usually have tens of names */
 116     int  i,j,f;
 117     char *tmp;
 118
 119     for(i=0; i<n-1; i++)
 120     {
 121         f = i;
 122         for(j=i+1; j<n; j++)
 123         {
 124             if (strcmp(name[j],name[f]) < 0)
 125             {
 126                 f = j;
 127             }
 128         }
 129         if (f > i)
 130         {
 131             tmp     = name[i];
 132             name[i] = name[f];
 133             name[f] = tmp;
 134             if (name2 != NULL)
 135             {
 136                 tmp      = name2[i];
 137                 name2[i] = name2[f];
 138                 name2[f] = tmp;
 139             }
 140         }
 141     }
 142 }
 143
 144 static int low_fflib_search_file_end(const char *ffdir,
 145                                      gmx_bool bAddCWD,
 146                                      const char *file_end,
 147                                      gmx_bool bFatalError,
 148                                      char ***filenames,
 149                                      char ***filenames_short)
 150 {
 151     char *ret=NULL;
 152     char *lib,*dir;
 153     char buf[1024];
 154     char *libpath;
 155     gmx_bool env_is_set;
 156     int  len_fe,len_name;
 157     char **fns,**fns_short;
 158     char dir_print[GMX_PATH_MAX];
 159     char *pdum;
 160     char *s,fn_dir[GMX_PATH_MAX];
 161     gmx_directory_t dirhandle;
 162     char nextname[STRLEN];
 163     int  n,n_thisdir,rc;
 164
 165     len_fe = strlen(file_end);
 166
 167     env_is_set = FALSE;
 168     if (ffdir != NULL)
 169     {
 170         /* Search in current dir and ffdir */
 171         libpath = gmxlibfn(ffdir);
 172     }
 173     else
 174     {
 175         /* GMXLIB can be a path now */
 176         lib = getenv("GMXLIB");
 177         snew(libpath,GMX_PATH_MAX);
 178         if (bAddCWD)
 179         {
 180             sprintf(libpath,"%s%s",".",PATH_SEPARATOR);
 181         }
 182         if (lib != NULL)
 183         {
 184             env_is_set = TRUE;
 185             strncat(libpath,lib,GMX_PATH_MAX);
 186         }
 187         else if (!get_libdir(libpath+strlen(libpath)))
 188         {
 189             strncat(libpath,GMXLIBDIR,GMX_PATH_MAX);
 190         }
 191     }
 192     s = libpath;
 193     n = 0;
 194     fns       = NULL;
 195     fns_short = NULL;
 196     /* Loop over all the entries in libpath */
 197     while ((dir=gmx_strsep(&s, PATH_SEPARATOR)) != NULL)
 198     {
 199         rc = gmx_directory_open(&dirhandle,dir);
 200         if (rc==0)
 201         {
 202             strcpy(dir_print,dir);
 203
 204             n_thisdir = 0;
 205             while (gmx_directory_nextfile(dirhandle,nextname,STRLEN-1)==0)
 206             {
 207                 nextname[STRLEN-1]=0;
 208                 if (debug)
 209                 {
 210                     fprintf(debug,"dir '%s' %d file '%s'\n",
 211                             dir,n_thisdir,nextname);
 212                 }
 213                 len_name = strlen(nextname);
 214                 /* What about case sensitivity? */
 215                 if (len_name >= len_fe &&
 216                     strcmp(nextname+len_name-len_fe,file_end) == 0)
 217                 {
 218                     /* We have a match */
 219                     srenew(fns,n+1);
 220                     sprintf(fn_dir,"%s%c%s",
 221                             dir_print,DIR_SEPARATOR,nextname);
 222
 223                     /* Copy the file name, possibly including the path. */
 224                     fns[n] = strdup(fn_dir);
 225
 226                     if (ffdir == NULL)
 227                     {
 228                         /* We are searching in a path.
 229                          * Use the relative path when we use share/top
 230                          * from the installation.
 231                          * Add the full path when we use the current
 232                          * working directory of GMXLIB.
 233                          */
 234                         srenew(fns_short,n+1);
 235                         if (strcmp(dir,".") == 0 || env_is_set)
 236                         {
 237                             fns_short[n] = strdup(fn_dir);
 238                         }
 239                         else
 240                         {
 241                             fns_short[n] = strdup(nextname);
 242                         }
 243                     }
 244                     n++;
 245                     n_thisdir++;
 246                 }
 247             }
 248             gmx_directory_close(dirhandle);
 249
 250             sort_filenames(n_thisdir,
 251                            fns+n-n_thisdir,
 252                            fns_short==NULL ? NULL : fns_short+n-n_thisdir);
 253         }
 254     }
 255
 256     sfree(libpath);
 257
 258     if (n == 0 && bFatalError)
 259     {
 260         if (ffdir != NULL)
 261         {
 262             gmx_fatal(FARGS,"Could not find any files ending on '%s' in the force field directory '%s'",file_end,ffdir);
 263         }
 264         else
 265         {
 266             gmx_fatal(FARGS,"Could not find any files ending on '%s' in the current directory or the GROMACS library search path",file_end);
 267         }
 268     }
 269
 270     *filenames = fns;
 271     if (ffdir == NULL)
 272     {
 273         *filenames_short = fns_short;
 274     }
 275
 276     return n;
 277 }
 278
 279 int fflib_search_file_end(const char *ffdir,
 280                           const char *file_end,
 281                           gmx_bool bFatalError,
 282                           char ***filenames)
 283 {
 284     return low_fflib_search_file_end(ffdir,FALSE,file_end,bFatalError,
 285                                      filenames,NULL);
 286 }
 287
 288 int fflib_search_file_in_dirend(const char *filename,const char *dirend,
 289                                 char ***dirnames)
 290 {
 291     int  nf,i;
 292     char **f,**f_short;
 293     int  n;
 294     char **dns;
 295     gmx_directory_t dirhandle;
 296     char nextname[STRLEN];
 297     int  rc;
 298
 299     /* Find all files (not only dir's) ending on dirend */
 300     nf = low_fflib_search_file_end(NULL,TRUE,dirend,FALSE,&f,&f_short);
 301
 302     n = 0;
 303     dns = NULL;
 304     for(i=0; i<nf; i++)
 305     {
 306         rc = gmx_directory_open(&dirhandle,f[i]);
 307
 308         if (rc==0)
 309         {
 310             while (gmx_directory_nextfile(dirhandle,nextname,STRLEN-1)==0)
 311             {
 312                 nextname[STRLEN-1]=0;
 313                 if (strcmp(nextname,filename) == 0)
 314                 {
 315                     /* We have a match */
 316                     srenew(dns,n+1);
 317                     dns[n] = strdup(f_short[i]);
 318                     n++;
 319                 }
 320             }
 321             gmx_directory_close(dirhandle);
 322         }
 323         sfree(f[i]);
 324         sfree(f_short[i]);
 325     }
 326     sfree(f);
 327     sfree(f_short);
 328
 329     *dirnames = dns;
 330
 331     return n;
 332 }
 333
 334 gmx_bool fflib_fexist(const char *file)
 335 {
 336     char *file_fullpath;
 337
 338     file_fullpath = low_gmxlibfn(file,TRUE,FALSE);
 339
 340     if (file_fullpath == NULL)
 341     {
 342         return FALSE;
 343     }
 344     else
 345     {
 346         sfree(file_fullpath);
 347
 348         return TRUE;
 349     }
 350 }
 351
 352
 353 FILE *fflib_open(const char *file)
 354 {
 355     char *file_fullpath;
 356     FILE *fp;
 357
 358     file_fullpath = gmxlibfn(file);
 359     fprintf(stderr,"Opening force field file %s\n",file_fullpath);
 360     fp = ffopen(file_fullpath,"r");
 361     sfree(file_fullpath);
 362
 363     return fp;
 364 }