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45 #include "gromacs/fileio/futil.h"
49 #include "gromacs/fileio/gmxfio.h"
52 #include "gmx_fatal.h"
54 /* find an entry; return index, or -1 if not found */
55 static int search_einp(int ninp, const t_inpfile *inp, const char *name);
58 t_inpfile *read_inpfile(const char *fn, int *ninp,
62 char buf[STRLEN], lbuf[STRLEN], rbuf[STRLEN], warn_buf[STRLEN];
64 t_inpfile *inp = NULL;
66 /* setting cppopts from command-line options would be cooler */
67 gmx_bool allow_override = FALSE;
72 fprintf(debug, "Reading MDP file %s\n", fn);
80 ptr = fgets2(buf, STRLEN-1, in);
82 set_warning_line(wi, fn, lc);
86 if ((cptr = strchr(buf, COMMENTSIGN)) != NULL)
93 for (j = 0; (buf[j] != '=') && (buf[j] != '\0'); j++)
103 fprintf(debug, "No = on line %d in file %s, ignored\n", lc, fn);
109 for (i = 0; (i < j); i++)
119 fprintf(debug, "Empty left hand side on line %d in file %s, ignored\n", lc, fn);
124 for (i = j+1, k = 0; (buf[i] != '\0'); i++, k++)
134 fprintf(debug, "Empty right hand side on line %d in file %s, ignored\n", lc, fn);
139 /* Now finally something sensible */
142 /* first check whether we hit the 'multiple_entries' option */
143 if (gmx_strcasecmp_min(eMultentOpt_names[eMultentOptName], lbuf) == 0)
145 /* we now check whether to allow overrides from here or not */
146 if (gmx_strcasecmp_min(eMultentOpt_names[eMultentOptNo], rbuf) == 0)
148 allow_override = FALSE;
150 else if (gmx_strcasecmp_min(eMultentOpt_names[eMultentOptLast], rbuf) == 0)
152 allow_override = TRUE;
157 "Parameter \"%s\" should either be %s or %s\n",
159 eMultentOpt_names[eMultentOptNo],
160 eMultentOpt_names[eMultentOptLast]);
161 warning_error(wi, warn_buf);
166 /* it is a regular option; check for duplicates */
167 found_index = search_einp(nin, inp, lbuf);
169 if (found_index == -1)
173 inp[nin-1].inp_count = 1;
174 inp[nin-1].count = 0;
175 inp[nin-1].bObsolete = FALSE;
176 inp[nin-1].bSet = FALSE;
177 inp[nin-1].name = strdup(lbuf);
178 inp[nin-1].value = strdup(rbuf);
185 "Parameter \"%s\" doubly defined (and multiple assignments not allowed)\n",
187 warning_error(wi, warn_buf);
192 sfree(inp[found_index].value);
193 inp[found_index].value = strdup(rbuf);
195 "Overriding existing parameter \"%s\" with value \"%s\"\n",
197 warning_note(wi, warn_buf);
212 fprintf(debug, "Done reading MDP file, there were %d entries in there\n",
224 static int inp_comp(const void *a, const void *b)
226 return ((t_inpfile *)a)->count - ((t_inpfile *)b)->count;
229 static void sort_inp(int ninp, t_inpfile inp[])
234 for (i = 0; (i < ninp); i++)
236 mm = max(mm, inp[i].count);
238 for (i = 0; (i < ninp); i++)
240 if (inp[i].count == 0)
245 qsort(inp, ninp, (size_t)sizeof(inp[0]), inp_comp);
248 void write_inpfile(const char *fn, int ninp, t_inpfile inp[], gmx_bool bHaltOnUnknown,
253 char warn_buf[STRLEN];
256 out = gmx_fio_fopen(fn, "w");
257 nice_header(out, fn);
258 for (i = 0; (i < ninp); i++)
262 if (inp[i].name[0] == ';' || (strlen(inp[i].name) > 2 && inp[i].name[1] == ';'))
264 fprintf(out, "%-24s\n", inp[i].name);
268 fprintf(out, "%-24s = %s\n", inp[i].name, inp[i].value ? inp[i].value : "");
271 else if (!inp[i].bObsolete)
273 sprintf(warn_buf, "Unknown left-hand '%s' in parameter file\n",
277 warning_error(wi, warn_buf);
281 warning(wi, warn_buf);
287 check_warning_error(wi, FARGS);
290 void replace_inp_entry(int ninp, t_inpfile *inp, const char *old_entry, const char *new_entry)
294 for (i = 0; (i < ninp); i++)
296 if (gmx_strcasecmp_min(old_entry, inp[i].name) == 0)
300 fprintf(stderr, "Replacing old mdp entry '%s' by '%s'\n",
301 inp[i].name, new_entry);
303 inp[i].name = strdup(new_entry);
307 fprintf(stderr, "Ignoring obsolete mdp entry '%s'\n",
309 inp[i].bObsolete = TRUE;
315 static int search_einp(int ninp, const t_inpfile *inp, const char *name)
323 for (i = 0; i < ninp; i++)
325 if (gmx_strcasecmp_min(name, inp[i].name) == 0)
333 static int get_einp(int *ninp, t_inpfile **inp, const char *name)
336 int notfound = FALSE;
337 char warn_buf[STRLEN];
341 for(i=0; (i<(*ninp)); i++)
342 if (gmx_strcasecmp_min(name,(*inp)[i].name) == 0)
344 if (i == (*ninp)) {*/
345 i = search_einp(*ninp, *inp, name);
350 srenew(*inp, (*ninp));
351 (*inp)[i].name = strdup(name);
352 (*inp)[i].bSet = TRUE;
354 (*inp)[i].count = (*inp)[0].inp_count++;
355 (*inp)[i].bSet = TRUE;
358 fprintf(debug, "Inp %d = %s\n", (*inp)[i].count, (*inp)[i].name);
361 /*if (i == (*ninp)-1)*/
372 int get_eint(int *ninp, t_inpfile **inp, const char *name, int def,
375 char buf[32], *ptr, warn_buf[STRLEN];
379 ii = get_einp(ninp, inp, name);
383 sprintf(buf, "%d", def);
384 (*inp)[(*ninp)-1].value = strdup(buf);
390 ret = strtol((*inp)[ii].value, &ptr, 10);
391 if (ptr == (*inp)[ii].value)
393 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);
394 warning_error(wi, warn_buf);
401 gmx_int64_t get_eint64(int *ninp, t_inpfile **inp,
402 const char *name, gmx_int64_t def,
405 char buf[32], *ptr, warn_buf[STRLEN];
409 ii = get_einp(ninp, inp, name);
413 sprintf(buf, "%"GMX_PRId64, def);
414 (*inp)[(*ninp)-1].value = strdup(buf);
420 ret = str_to_int64_t((*inp)[ii].value, &ptr);
421 if (ptr == (*inp)[ii].value)
423 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);
424 warning_error(wi, warn_buf);
431 double get_ereal(int *ninp, t_inpfile **inp, const char *name, double def,
434 char buf[32], *ptr, warn_buf[STRLEN];
438 ii = get_einp(ninp, inp, name);
442 sprintf(buf, "%g", def);
443 (*inp)[(*ninp)-1].value = strdup(buf);
449 ret = strtod((*inp)[ii].value, &ptr);
450 if (ptr == (*inp)[ii].value)
452 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);
453 warning_error(wi, warn_buf);
460 const char *get_estr(int *ninp, t_inpfile **inp, const char *name, const char *def)
465 ii = get_einp(ninp, inp, name);
471 sprintf(buf, "%s", def);
472 (*inp)[(*ninp)-1].value = strdup(buf);
476 (*inp)[(*ninp)-1].value = NULL;
483 return (*inp)[ii].value;
487 int get_eeenum(int *ninp, t_inpfile **inp, const char *name, const char **defs,
494 ii = get_einp(ninp, inp, name);
498 (*inp)[(*ninp)-1].value = strdup(defs[0]);
503 for (i = 0; (defs[i] != NULL); i++)
505 if (gmx_strcasecmp_min(defs[i], (*inp)[ii].value) == 0)
513 n += sprintf(buf, "Invalid enum '%s' for variable %s, using '%s'\n",
514 (*inp)[ii].value, name, defs[0]);
515 n += sprintf(buf+n, "Next time use one of:");
519 n += sprintf(buf+n, " '%s'", defs[j]);
524 warning_error(wi, buf);
528 fprintf(stderr, "%s\n", buf);
531 (*inp)[ii].value = strdup(defs[0]);
539 int get_eenum(int *ninp, t_inpfile **inp, const char *name, const char **defs)
543 return get_eeenum(ninp, inp, name, defs, NULL);