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39 #include "gromacs/legacyheaders/readinp.h"
44 #include "gromacs/fileio/gmxfio.h"
45 #include "gromacs/legacyheaders/macros.h"
46 #include "gromacs/legacyheaders/names.h"
47 #include "gromacs/legacyheaders/typedefs.h"
48 #include "gromacs/legacyheaders/warninp.h"
49 #include "gromacs/utility/cstringutil.h"
50 #include "gromacs/utility/fatalerror.h"
51 #include "gromacs/utility/futil.h"
52 #include "gromacs/utility/qsort_threadsafe.h"
53 #include "gromacs/utility/smalloc.h"
55 t_inpfile *read_inpfile(const char *fn, int *ninp,
59 char buf[STRLEN], lbuf[STRLEN], rbuf[STRLEN], warn_buf[STRLEN];
61 t_inpfile *inp = NULL;
63 /* setting cppopts from command-line options would be cooler */
64 gmx_bool allow_override = FALSE;
69 fprintf(debug, "Reading MDP file %s\n", fn);
72 in = gmx_ffopen(fn, "r");
77 ptr = fgets2(buf, STRLEN-1, in);
79 set_warning_line(wi, fn, lc);
83 if ((cptr = strchr(buf, COMMENTSIGN)) != NULL)
90 for (j = 0; (buf[j] != '=') && (buf[j] != '\0'); j++)
100 fprintf(debug, "No = on line %d in file %s, ignored\n", lc, fn);
106 for (i = 0; (i < j); i++)
116 fprintf(debug, "Empty left hand side on line %d in file %s, ignored\n", lc, fn);
121 for (i = j+1, k = 0; (buf[i] != '\0'); i++, k++)
131 fprintf(debug, "Empty right hand side on line %d in file %s, ignored\n", lc, fn);
136 /* Now finally something sensible */
139 /* first check whether we hit the 'multiple_entries' option */
140 if (gmx_strcasecmp_min(eMultentOpt_names[eMultentOptName], lbuf) == 0)
142 /* we now check whether to allow overrides from here or not */
143 if (gmx_strcasecmp_min(eMultentOpt_names[eMultentOptNo], rbuf) == 0)
145 allow_override = FALSE;
147 else if (gmx_strcasecmp_min(eMultentOpt_names[eMultentOptLast], rbuf) == 0)
149 allow_override = TRUE;
154 "Parameter \"%s\" should either be %s or %s\n",
156 eMultentOpt_names[eMultentOptNo],
157 eMultentOpt_names[eMultentOptLast]);
158 warning_error(wi, warn_buf);
163 /* it is a regular option; check for duplicates */
164 found_index = search_einp(nin, inp, lbuf);
166 if (found_index == -1)
170 inp[nin-1].inp_count = 1;
171 inp[nin-1].count = 0;
172 inp[nin-1].bObsolete = FALSE;
173 inp[nin-1].bSet = FALSE;
174 inp[nin-1].name = gmx_strdup(lbuf);
175 inp[nin-1].value = gmx_strdup(rbuf);
182 "Parameter \"%s\" doubly defined (and multiple assignments not allowed)\n",
184 warning_error(wi, warn_buf);
189 sfree(inp[found_index].value);
190 inp[found_index].value = gmx_strdup(rbuf);
192 "Overriding existing parameter \"%s\" with value \"%s\"\n",
194 warning_note(wi, warn_buf);
209 fprintf(debug, "Done reading MDP file, there were %d entries in there\n",
221 static int inp_comp(const void *a, const void *b)
223 return ((t_inpfile *)a)->count - ((t_inpfile *)b)->count;
226 static void sort_inp(int ninp, t_inpfile inp[])
231 for (i = 0; (i < ninp); i++)
233 mm = max(mm, inp[i].count);
235 for (i = 0; (i < ninp); i++)
237 if (inp[i].count == 0)
242 gmx_qsort(inp, ninp, (size_t)sizeof(inp[0]), inp_comp);
245 void write_inpfile(const char *fn, int ninp, t_inpfile inp[], gmx_bool bHaltOnUnknown,
250 char warn_buf[STRLEN];
253 out = gmx_fio_fopen(fn, "w");
254 nice_header(out, fn);
255 for (i = 0; (i < ninp); i++)
259 if (inp[i].name[0] == ';' || (strlen(inp[i].name) > 2 && inp[i].name[1] == ';'))
261 fprintf(out, "%-24s\n", inp[i].name);
265 fprintf(out, "%-24s = %s\n", inp[i].name, inp[i].value ? inp[i].value : "");
268 else if (!inp[i].bObsolete)
270 sprintf(warn_buf, "Unknown left-hand '%s' in parameter file\n",
274 warning_error(wi, warn_buf);
278 warning(wi, warn_buf);
284 check_warning_error(wi, FARGS);
287 void replace_inp_entry(int ninp, t_inpfile *inp, const char *old_entry, const char *new_entry)
291 for (i = 0; (i < ninp); i++)
293 if (gmx_strcasecmp_min(old_entry, inp[i].name) == 0)
297 fprintf(stderr, "Replacing old mdp entry '%s' by '%s'\n",
298 inp[i].name, new_entry);
300 inp[i].name = gmx_strdup(new_entry);
304 fprintf(stderr, "Ignoring obsolete mdp entry '%s'\n",
306 inp[i].bObsolete = TRUE;
312 int search_einp(int ninp, const t_inpfile *inp, const char *name)
320 for (i = 0; i < ninp; i++)
322 if (gmx_strcasecmp_min(name, inp[i].name) == 0)
330 static int get_einp(int *ninp, t_inpfile **inp, const char *name)
333 int notfound = FALSE;
334 char warn_buf[STRLEN];
338 for(i=0; (i<(*ninp)); i++)
339 if (gmx_strcasecmp_min(name,(*inp)[i].name) == 0)
341 if (i == (*ninp)) {*/
342 i = search_einp(*ninp, *inp, name);
347 srenew(*inp, (*ninp));
348 (*inp)[i].name = gmx_strdup(name);
349 (*inp)[i].bSet = TRUE;
351 (*inp)[i].count = (*inp)[0].inp_count++;
352 (*inp)[i].bSet = TRUE;
355 fprintf(debug, "Inp %d = %s\n", (*inp)[i].count, (*inp)[i].name);
358 /*if (i == (*ninp)-1)*/
369 int get_eint(int *ninp, t_inpfile **inp, const char *name, int def,
372 char buf[32], *ptr, warn_buf[STRLEN];
376 ii = get_einp(ninp, inp, name);
380 sprintf(buf, "%d", def);
381 (*inp)[(*ninp)-1].value = gmx_strdup(buf);
387 ret = strtol((*inp)[ii].value, &ptr, 10);
388 if (ptr == (*inp)[ii].value)
390 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);
391 warning_error(wi, warn_buf);
398 gmx_int64_t get_eint64(int *ninp, t_inpfile **inp,
399 const char *name, gmx_int64_t def,
402 char buf[32], *ptr, warn_buf[STRLEN];
406 ii = get_einp(ninp, inp, name);
410 sprintf(buf, "%"GMX_PRId64, def);
411 (*inp)[(*ninp)-1].value = gmx_strdup(buf);
417 ret = str_to_int64_t((*inp)[ii].value, &ptr);
418 if (ptr == (*inp)[ii].value)
420 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);
421 warning_error(wi, warn_buf);
428 double get_ereal(int *ninp, t_inpfile **inp, const char *name, double def,
431 char buf[32], *ptr, warn_buf[STRLEN];
435 ii = get_einp(ninp, inp, name);
439 sprintf(buf, "%g", def);
440 (*inp)[(*ninp)-1].value = gmx_strdup(buf);
446 ret = strtod((*inp)[ii].value, &ptr);
447 if (ptr == (*inp)[ii].value)
449 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);
450 warning_error(wi, warn_buf);
457 const char *get_estr(int *ninp, t_inpfile **inp, const char *name, const char *def)
462 ii = get_einp(ninp, inp, name);
468 sprintf(buf, "%s", def);
469 (*inp)[(*ninp)-1].value = gmx_strdup(buf);
473 (*inp)[(*ninp)-1].value = NULL;
480 return (*inp)[ii].value;
484 int get_eeenum(int *ninp, t_inpfile **inp, const char *name, const char **defs,
491 ii = get_einp(ninp, inp, name);
495 (*inp)[(*ninp)-1].value = gmx_strdup(defs[0]);
500 for (i = 0; (defs[i] != NULL); i++)
502 if (gmx_strcasecmp_min(defs[i], (*inp)[ii].value) == 0)
510 n += sprintf(buf, "Invalid enum '%s' for variable %s, using '%s'\n",
511 (*inp)[ii].value, name, defs[0]);
512 n += sprintf(buf+n, "Next time use one of:");
516 n += sprintf(buf+n, " '%s'", defs[j]);
521 warning_error(wi, buf);
525 fprintf(stderr, "%s\n", buf);
528 (*inp)[ii].value = gmx_strdup(defs[0]);
536 int get_eenum(int *ninp, t_inpfile **inp, const char *name, const char **defs)
540 return get_eeenum(ninp, inp, name, defs, NULL);