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44 #include "gromacs/utility/cstringutil.h"
45 #include "gromacs/utility/futil.h"
46 #include "gromacs/utility/smalloc.h"
49 #include "gromacs/fileio/gmxfio.h"
52 #include "gromacs/utility/fatalerror.h"
54 t_inpfile *read_inpfile(const char *fn, int *ninp,
58 char buf[STRLEN], lbuf[STRLEN], rbuf[STRLEN], warn_buf[STRLEN];
60 t_inpfile *inp = NULL;
62 /* setting cppopts from command-line options would be cooler */
63 gmx_bool allow_override = FALSE;
68 fprintf(debug, "Reading MDP file %s\n", fn);
71 in = gmx_ffopen(fn, "r");
76 ptr = fgets2(buf, STRLEN-1, in);
78 set_warning_line(wi, fn, lc);
82 if ((cptr = strchr(buf, COMMENTSIGN)) != NULL)
89 for (j = 0; (buf[j] != '=') && (buf[j] != '\0'); j++)
99 fprintf(debug, "No = on line %d in file %s, ignored\n", lc, fn);
105 for (i = 0; (i < j); i++)
115 fprintf(debug, "Empty left hand side on line %d in file %s, ignored\n", lc, fn);
120 for (i = j+1, k = 0; (buf[i] != '\0'); i++, k++)
130 fprintf(debug, "Empty right hand side on line %d in file %s, ignored\n", lc, fn);
135 /* Now finally something sensible */
138 /* first check whether we hit the 'multiple_entries' option */
139 if (gmx_strcasecmp_min(eMultentOpt_names[eMultentOptName], lbuf) == 0)
141 /* we now check whether to allow overrides from here or not */
142 if (gmx_strcasecmp_min(eMultentOpt_names[eMultentOptNo], rbuf) == 0)
144 allow_override = FALSE;
146 else if (gmx_strcasecmp_min(eMultentOpt_names[eMultentOptLast], rbuf) == 0)
148 allow_override = TRUE;
153 "Parameter \"%s\" should either be %s or %s\n",
155 eMultentOpt_names[eMultentOptNo],
156 eMultentOpt_names[eMultentOptLast]);
157 warning_error(wi, warn_buf);
162 /* it is a regular option; check for duplicates */
163 found_index = search_einp(nin, inp, lbuf);
165 if (found_index == -1)
169 inp[nin-1].inp_count = 1;
170 inp[nin-1].count = 0;
171 inp[nin-1].bObsolete = FALSE;
172 inp[nin-1].bSet = FALSE;
173 inp[nin-1].name = strdup(lbuf);
174 inp[nin-1].value = strdup(rbuf);
181 "Parameter \"%s\" doubly defined (and multiple assignments not allowed)\n",
183 warning_error(wi, warn_buf);
188 sfree(inp[found_index].value);
189 inp[found_index].value = strdup(rbuf);
191 "Overriding existing parameter \"%s\" with value \"%s\"\n",
193 warning_note(wi, warn_buf);
208 fprintf(debug, "Done reading MDP file, there were %d entries in there\n",
220 static int inp_comp(const void *a, const void *b)
222 return ((t_inpfile *)a)->count - ((t_inpfile *)b)->count;
225 static void sort_inp(int ninp, t_inpfile inp[])
230 for (i = 0; (i < ninp); i++)
232 mm = max(mm, inp[i].count);
234 for (i = 0; (i < ninp); i++)
236 if (inp[i].count == 0)
241 qsort(inp, ninp, (size_t)sizeof(inp[0]), inp_comp);
244 void write_inpfile(const char *fn, int ninp, t_inpfile inp[], gmx_bool bHaltOnUnknown,
249 char warn_buf[STRLEN];
252 out = gmx_fio_fopen(fn, "w");
253 nice_header(out, fn);
254 for (i = 0; (i < ninp); i++)
258 if (inp[i].name[0] == ';' || (strlen(inp[i].name) > 2 && inp[i].name[1] == ';'))
260 fprintf(out, "%-24s\n", inp[i].name);
264 fprintf(out, "%-24s = %s\n", inp[i].name, inp[i].value ? inp[i].value : "");
267 else if (!inp[i].bObsolete)
269 sprintf(warn_buf, "Unknown left-hand '%s' in parameter file\n",
273 warning_error(wi, warn_buf);
277 warning(wi, warn_buf);
283 check_warning_error(wi, FARGS);
286 void replace_inp_entry(int ninp, t_inpfile *inp, const char *old_entry, const char *new_entry)
290 for (i = 0; (i < ninp); i++)
292 if (gmx_strcasecmp_min(old_entry, inp[i].name) == 0)
296 fprintf(stderr, "Replacing old mdp entry '%s' by '%s'\n",
297 inp[i].name, new_entry);
299 inp[i].name = strdup(new_entry);
303 fprintf(stderr, "Ignoring obsolete mdp entry '%s'\n",
305 inp[i].bObsolete = TRUE;
311 int search_einp(int ninp, const t_inpfile *inp, const char *name)
319 for (i = 0; i < ninp; i++)
321 if (gmx_strcasecmp_min(name, inp[i].name) == 0)
329 static int get_einp(int *ninp, t_inpfile **inp, const char *name)
332 int notfound = FALSE;
333 char warn_buf[STRLEN];
337 for(i=0; (i<(*ninp)); i++)
338 if (gmx_strcasecmp_min(name,(*inp)[i].name) == 0)
340 if (i == (*ninp)) {*/
341 i = search_einp(*ninp, *inp, name);
346 srenew(*inp, (*ninp));
347 (*inp)[i].name = strdup(name);
348 (*inp)[i].bSet = TRUE;
350 (*inp)[i].count = (*inp)[0].inp_count++;
351 (*inp)[i].bSet = TRUE;
354 fprintf(debug, "Inp %d = %s\n", (*inp)[i].count, (*inp)[i].name);
357 /*if (i == (*ninp)-1)*/
368 int get_eint(int *ninp, t_inpfile **inp, const char *name, int def,
371 char buf[32], *ptr, warn_buf[STRLEN];
375 ii = get_einp(ninp, inp, name);
379 sprintf(buf, "%d", def);
380 (*inp)[(*ninp)-1].value = strdup(buf);
386 ret = strtol((*inp)[ii].value, &ptr, 10);
387 if (ptr == (*inp)[ii].value)
389 sprintf(warn_buf, "Right hand side '%s' for parameter '%s' in parameter file is not an integer value\n", (*inp)[ii].value, (*inp)[ii].name);
390 warning_error(wi, warn_buf);
397 gmx_int64_t get_eint64(int *ninp, t_inpfile **inp,
398 const char *name, gmx_int64_t def,
401 char buf[32], *ptr, warn_buf[STRLEN];
405 ii = get_einp(ninp, inp, name);
409 sprintf(buf, "%"GMX_PRId64, def);
410 (*inp)[(*ninp)-1].value = strdup(buf);
416 ret = str_to_int64_t((*inp)[ii].value, &ptr);
417 if (ptr == (*inp)[ii].value)
419 sprintf(warn_buf, "Right hand side '%s' for parameter '%s' in parameter file is not an integer value\n", (*inp)[ii].value, (*inp)[ii].name);
420 warning_error(wi, warn_buf);
427 double get_ereal(int *ninp, t_inpfile **inp, const char *name, double def,
430 char buf[32], *ptr, warn_buf[STRLEN];
434 ii = get_einp(ninp, inp, name);
438 sprintf(buf, "%g", def);
439 (*inp)[(*ninp)-1].value = strdup(buf);
445 ret = strtod((*inp)[ii].value, &ptr);
446 if (ptr == (*inp)[ii].value)
448 sprintf(warn_buf, "Right hand side '%s' for parameter '%s' in parameter file is not a real value\n", (*inp)[ii].value, (*inp)[ii].name);
449 warning_error(wi, warn_buf);
456 const char *get_estr(int *ninp, t_inpfile **inp, const char *name, const char *def)
461 ii = get_einp(ninp, inp, name);
467 sprintf(buf, "%s", def);
468 (*inp)[(*ninp)-1].value = strdup(buf);
472 (*inp)[(*ninp)-1].value = NULL;
479 return (*inp)[ii].value;
483 int get_eeenum(int *ninp, t_inpfile **inp, const char *name, const char **defs,
490 ii = get_einp(ninp, inp, name);
494 (*inp)[(*ninp)-1].value = strdup(defs[0]);
499 for (i = 0; (defs[i] != NULL); i++)
501 if (gmx_strcasecmp_min(defs[i], (*inp)[ii].value) == 0)
509 n += sprintf(buf, "Invalid enum '%s' for variable %s, using '%s'\n",
510 (*inp)[ii].value, name, defs[0]);
511 n += sprintf(buf+n, "Next time use one of:");
515 n += sprintf(buf+n, " '%s'", defs[j]);
520 warning_error(wi, buf);
524 fprintf(stderr, "%s\n", buf);
527 (*inp)[ii].value = strdup(defs[0]);
535 int get_eenum(int *ninp, t_inpfile **inp, const char *name, const char **defs)
539 return get_eeenum(ninp, inp, name, defs, NULL);