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42 #include <sys/types.h>
49 #include "fflibutil.h"
51 #include "gromacs/utility/cstringutil.h"
52 #include "gromacs/utility/fatalerror.h"
53 #include "gromacs/utility/futil.h"
54 #include "gromacs/utility/exceptions.h"
55 #include "gromacs/utility/path.h"
56 #include "gromacs/utility/programcontext.h"
57 #include "gromacs/utility/smalloc.h"
59 const char *fflib_forcefield_dir_ext()
64 const char *fflib_forcefield_itp()
66 return "forcefield.itp";
69 const char *fflib_forcefield_doc()
71 return "forcefield.doc";
74 void fflib_filename_base(const char *filename, char *filebase, int maxlen)
79 cptr = strrchr(filename, DIR_SEPARATOR);
82 /* Skip the separator */
89 if (strlen(filename) >= (size_t)maxlen)
91 gmx_fatal(FARGS, "filename is longer (%d) than maxlen (%d)",
92 strlen(filename), maxlen);
94 strcpy(filebase, cptr);
95 /* Remove the extension */
96 ptr = strrchr(filebase, '.');
103 static void sort_filenames(int n, char **name, char **name2)
105 /* Slow sort, but we usually have tens of names */
109 for (i = 0; i < n-1; i++)
112 for (j = i+1; j < n; j++)
114 if (strcmp(name[j], name[f]) < 0)
134 static int low_fflib_search_file_end(const char *ffdir,
136 const char *file_end,
137 gmx_bool bFatalError,
139 char ***filenames_short)
141 char **fns = NULL, **fns_short = NULL;
145 std::vector<std::string> libPaths;
146 bool bEnvIsSet = false;
150 /* Search ffdir in current dir and library dirs */
151 libPaths.push_back(gmxlibfn(ffdir));
155 /* GMXLIB can be a path now */
158 libPaths.push_back(".");
160 const char *lib = getenv("GMXLIB");
164 gmx::Path::splitPathEnvironment(lib, &libPaths);
168 libPaths.push_back(gmx::getProgramContext().defaultLibraryDataPath());
172 const int len_fe = strlen(file_end);
174 std::vector<std::string>::const_iterator i;
175 for (i = libPaths.begin(); i != libPaths.end(); ++i)
177 const char *dir = i->c_str();
178 gmx_directory_t dirhandle;
179 const int rc = gmx_directory_open(&dirhandle, dir);
182 char nextname[STRLEN];
184 while (gmx_directory_nextfile(dirhandle, nextname, STRLEN-1) == 0)
186 nextname[STRLEN-1] = 0;
189 fprintf(debug, "dir '%s' %d file '%s'\n",
190 dir, n_thisdir, nextname);
192 const int len_name = strlen(nextname);
193 /* What about case sensitivity? */
194 if (len_name >= len_fe &&
195 strcmp(nextname+len_name-len_fe, file_end) == 0)
197 char fn_dir[GMX_PATH_MAX];
198 /* We have a match */
200 sprintf(fn_dir, "%s%c%s", dir, DIR_SEPARATOR, nextname);
202 /* Copy the file name, possibly including the path. */
203 fns[n] = strdup(fn_dir);
207 /* We are searching in a path.
208 * Use the relative path when we use share/top
209 * from the installation.
210 * Add the full path when we use the current
211 * working directory of GMXLIB.
213 srenew(fns_short, n+1);
214 if (strcmp(dir, ".") == 0 || bEnvIsSet)
216 fns_short[n] = strdup(fn_dir);
220 fns_short[n] = strdup(nextname);
227 gmx_directory_close(dirhandle);
229 sort_filenames(n_thisdir,
231 fns_short == NULL ? NULL : fns_short+n-n_thisdir);
235 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
237 if (n == 0 && bFatalError)
241 gmx_fatal(FARGS, "Could not find any files ending on '%s' in the force field directory '%s'", file_end, ffdir);
245 gmx_fatal(FARGS, "Could not find any files ending on '%s' in the current directory or the GROMACS library search path", file_end);
252 *filenames_short = fns_short;
258 int fflib_search_file_end(const char *ffdir,
259 const char *file_end,
260 gmx_bool bFatalError,
263 return low_fflib_search_file_end(ffdir, FALSE, file_end, bFatalError,
267 int fflib_search_file_in_dirend(const char *filename, const char *dirend,
274 gmx_directory_t dirhandle;
275 char nextname[STRLEN];
278 /* Find all files (not only dir's) ending on dirend */
279 nf = low_fflib_search_file_end(NULL, TRUE, dirend, FALSE, &f, &f_short);
283 for (i = 0; i < nf; i++)
285 rc = gmx_directory_open(&dirhandle, f[i]);
289 while (gmx_directory_nextfile(dirhandle, nextname, STRLEN-1) == 0)
291 nextname[STRLEN-1] = 0;
292 if (strcmp(nextname, filename) == 0)
294 /* We have a match */
296 dns[n] = strdup(f_short[i]);
300 gmx_directory_close(dirhandle);
313 gmx_bool fflib_fexist(const char *file)
317 file_fullpath = low_gmxlibfn(file, TRUE, FALSE);
319 if (file_fullpath == NULL)
325 sfree(file_fullpath);
332 FILE *fflib_open(const char *file)
337 file_fullpath = gmxlibfn(file);
338 fprintf(stderr, "Opening force field file %s\n", file_fullpath);
339 fp = gmx_ffopen(file_fullpath, "r");
340 sfree(file_fullpath);