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39 #include "gromacs/legacyheaders/readinp.h"
47 #include "gromacs/fileio/gmxfio.h"
48 #include "gromacs/legacyheaders/macros.h"
49 #include "gromacs/legacyheaders/names.h"
50 #include "gromacs/legacyheaders/typedefs.h"
51 #include "gromacs/legacyheaders/warninp.h"
52 #include "gromacs/utility/cstringutil.h"
53 #include "gromacs/utility/fatalerror.h"
54 #include "gromacs/utility/futil.h"
55 #include "gromacs/utility/qsort_threadsafe.h"
56 #include "gromacs/utility/smalloc.h"
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);
75 in = gmx_ffopen(fn, "r");
80 ptr = fgets2(buf, STRLEN-1, in);
82 set_warning_line(wi, fn, lc);
86 if ((cptr = std::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 = gmx_strdup(lbuf);
178 inp[nin-1].value = gmx_strdup(rbuf);
185 "Parameter \"%s\" doubly defined (and multiple assignments not allowed)\n",
187 warning_error(wi, warn_buf);
194 gmx_fatal(FARGS, "Internal inconsistency; inp[] base pointer is NULL");
196 sfree(inp[found_index].value);
197 inp[found_index].value = gmx_strdup(rbuf);
199 "Overriding existing parameter \"%s\" with value \"%s\"\n",
201 warning_note(wi, warn_buf);
216 fprintf(debug, "Done reading MDP file, there were %d entries in there\n",
228 static int inp_comp(const void *a, const void *b)
230 return (reinterpret_cast<const t_inpfile *>(a))->count - (reinterpret_cast<const t_inpfile *>(b))->count;
233 static void sort_inp(int ninp, t_inpfile inp[])
238 for (i = 0; (i < ninp); i++)
240 mm = std::max(mm, inp[i].count);
242 for (i = 0; (i < ninp); i++)
244 if (inp[i].count == 0)
249 gmx_qsort(inp, ninp, static_cast<size_t>(sizeof(inp[0])), inp_comp);
252 void write_inpfile(const char *fn, int ninp, t_inpfile inp[], gmx_bool bHaltOnUnknown,
257 char warn_buf[STRLEN];
260 out = gmx_fio_fopen(fn, "w");
261 nice_header(out, fn);
262 for (i = 0; (i < ninp); i++)
266 if (inp[i].name[0] == ';' || (strlen(inp[i].name) > 2 && inp[i].name[1] == ';'))
268 fprintf(out, "%-24s\n", inp[i].name);
272 fprintf(out, "%-24s = %s\n", inp[i].name, inp[i].value ? inp[i].value : "");
275 else if (!inp[i].bObsolete)
277 sprintf(warn_buf, "Unknown left-hand '%s' in parameter file\n",
281 warning_error(wi, warn_buf);
285 warning(wi, warn_buf);
291 check_warning_error(wi, FARGS);
294 void replace_inp_entry(int ninp, t_inpfile *inp, const char *old_entry, const char *new_entry)
298 for (i = 0; (i < ninp); i++)
300 if (gmx_strcasecmp_min(old_entry, inp[i].name) == 0)
304 fprintf(stderr, "Replacing old mdp entry '%s' by '%s'\n",
305 inp[i].name, new_entry);
307 inp[i].name = gmx_strdup(new_entry);
311 fprintf(stderr, "Ignoring obsolete mdp entry '%s'\n",
313 inp[i].bObsolete = TRUE;
319 int search_einp(int ninp, const t_inpfile *inp, const char *name)
327 for (i = 0; i < ninp; i++)
329 if (gmx_strcasecmp_min(name, inp[i].name) == 0)
337 static int get_einp(int *ninp, t_inpfile **inp, const char *name)
340 int notfound = FALSE;
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 = std::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)
538 return get_eeenum(ninp, inp, name, defs, NULL);