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47 #include "gromacs/fileio/gmxfio.h"
48 #include "gromacs/fileio/warninp.h"
49 #include "gromacs/mdtypes/md_enums.h"
50 #include "gromacs/utility/binaryinformation.h"
51 #include "gromacs/utility/cstringutil.h"
52 #include "gromacs/utility/exceptions.h"
53 #include "gromacs/utility/fatalerror.h"
54 #include "gromacs/utility/futil.h"
55 #include "gromacs/utility/programcontext.h"
56 #include "gromacs/utility/qsort_threadsafe.h"
57 #include "gromacs/utility/smalloc.h"
59 t_inpfile *read_inpfile(const char *fn, int *ninp,
63 char buf[STRLEN], lbuf[STRLEN], rbuf[STRLEN], warn_buf[STRLEN];
65 t_inpfile *inp = NULL;
67 /* setting cppopts from command-line options would be cooler */
68 gmx_bool allow_override = FALSE;
73 fprintf(debug, "Reading MDP file %s\n", fn);
76 in = gmx_ffopen(fn, "r");
81 ptr = fgets2(buf, STRLEN-1, in);
83 set_warning_line(wi, fn, lc);
87 if ((cptr = std::strchr(buf, COMMENTSIGN)) != NULL)
94 for (j = 0; (buf[j] != '=') && (buf[j] != '\0'); j++)
104 fprintf(debug, "No = on line %d in file %s, ignored\n", lc, fn);
110 for (i = 0; (i < j); i++)
120 fprintf(debug, "Empty left hand side on line %d in file %s, ignored\n", lc, fn);
125 for (i = j+1, k = 0; (buf[i] != '\0'); i++, k++)
135 fprintf(debug, "Empty right hand side on line %d in file %s, ignored\n", lc, fn);
140 /* Now finally something sensible */
143 /* first check whether we hit the 'multiple_entries' option */
144 if (gmx_strcasecmp_min(eMultentOpt_names[eMultentOptName], lbuf) == 0)
146 /* we now check whether to allow overrides from here or not */
147 if (gmx_strcasecmp_min(eMultentOpt_names[eMultentOptNo], rbuf) == 0)
149 allow_override = FALSE;
151 else if (gmx_strcasecmp_min(eMultentOpt_names[eMultentOptLast], rbuf) == 0)
153 allow_override = TRUE;
158 "Parameter \"%s\" should either be %s or %s\n",
160 eMultentOpt_names[eMultentOptNo],
161 eMultentOpt_names[eMultentOptLast]);
162 warning_error(wi, warn_buf);
167 /* it is a regular option; check for duplicates */
168 found_index = search_einp(nin, inp, lbuf);
170 if (found_index == -1)
174 inp[nin-1].inp_count = 1;
175 inp[nin-1].count = 0;
176 inp[nin-1].bObsolete = FALSE;
177 inp[nin-1].bSet = FALSE;
178 inp[nin-1].name = gmx_strdup(lbuf);
179 inp[nin-1].value = gmx_strdup(rbuf);
186 "Parameter \"%s\" doubly defined (and multiple assignments not allowed)\n",
188 warning_error(wi, warn_buf);
195 gmx_fatal(FARGS, "Internal inconsistency; inp[] base pointer is NULL");
197 sfree(inp[found_index].value);
198 inp[found_index].value = gmx_strdup(rbuf);
200 "Overriding existing parameter \"%s\" with value \"%s\"\n",
202 warning_note(wi, warn_buf);
217 fprintf(debug, "Done reading MDP file, there were %d entries in there\n",
229 static int inp_comp(const void *a, const void *b)
231 return (reinterpret_cast<const t_inpfile *>(a))->count - (reinterpret_cast<const t_inpfile *>(b))->count;
234 static void sort_inp(int ninp, t_inpfile inp[])
239 for (i = 0; (i < ninp); i++)
241 mm = std::max(mm, inp[i].count);
243 for (i = 0; (i < ninp); i++)
245 if (inp[i].count == 0)
250 gmx_qsort(inp, ninp, static_cast<size_t>(sizeof(inp[0])), inp_comp);
253 void write_inpfile(const char *fn, int ninp, t_inpfile inp[], gmx_bool bHaltOnUnknown,
258 char warn_buf[STRLEN];
261 out = gmx_fio_fopen(fn, "w");
262 nice_header(out, fn);
265 gmx::BinaryInformationSettings settings;
266 settings.generatedByHeader(true);
267 settings.linePrefix(";\t");
268 gmx::printBinaryInformation(out, gmx::getProgramContext(), settings);
270 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
272 for (i = 0; (i < ninp); i++)
276 if (inp[i].name[0] == ';' || (strlen(inp[i].name) > 2 && inp[i].name[1] == ';'))
278 fprintf(out, "%-24s\n", inp[i].name);
282 fprintf(out, "%-24s = %s\n", inp[i].name, inp[i].value ? inp[i].value : "");
285 else if (!inp[i].bObsolete)
287 sprintf(warn_buf, "Unknown left-hand '%s' in parameter file\n",
291 warning_error(wi, warn_buf);
295 warning(wi, warn_buf);
301 check_warning_error(wi, FARGS);
304 void replace_inp_entry(int ninp, t_inpfile *inp, const char *old_entry, const char *new_entry)
308 for (i = 0; (i < ninp); i++)
310 if (gmx_strcasecmp_min(old_entry, inp[i].name) == 0)
314 fprintf(stderr, "Replacing old mdp entry '%s' by '%s'\n",
315 inp[i].name, new_entry);
317 inp[i].name = gmx_strdup(new_entry);
321 fprintf(stderr, "Ignoring obsolete mdp entry '%s'\n",
323 inp[i].bObsolete = TRUE;
329 int search_einp(int ninp, const t_inpfile *inp, const char *name)
337 for (i = 0; i < ninp; i++)
339 if (gmx_strcasecmp_min(name, inp[i].name) == 0)
347 static int get_einp(int *ninp, t_inpfile **inp, const char *name)
350 int notfound = FALSE;
352 i = search_einp(*ninp, *inp, name);
357 srenew(*inp, (*ninp));
358 (*inp)[i].name = gmx_strdup(name);
359 (*inp)[i].bSet = TRUE;
361 (*inp)[i].count = (*inp)[0].inp_count++;
362 (*inp)[i].bSet = TRUE;
365 fprintf(debug, "Inp %d = %s\n", (*inp)[i].count, (*inp)[i].name);
368 /*if (i == (*ninp)-1)*/
379 int get_eint(int *ninp, t_inpfile **inp, const char *name, int def,
382 char buf[32], *ptr, warn_buf[STRLEN];
386 ii = get_einp(ninp, inp, name);
390 sprintf(buf, "%d", def);
391 (*inp)[(*ninp)-1].value = gmx_strdup(buf);
397 ret = std::strtol((*inp)[ii].value, &ptr, 10);
398 if (ptr == (*inp)[ii].value)
400 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);
401 warning_error(wi, warn_buf);
408 gmx_int64_t get_eint64(int *ninp, t_inpfile **inp,
409 const char *name, gmx_int64_t def,
412 char buf[32], *ptr, warn_buf[STRLEN];
416 ii = get_einp(ninp, inp, name);
420 sprintf(buf, "%" GMX_PRId64, def);
421 (*inp)[(*ninp)-1].value = gmx_strdup(buf);
427 ret = str_to_int64_t((*inp)[ii].value, &ptr);
428 if (ptr == (*inp)[ii].value)
430 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);
431 warning_error(wi, warn_buf);
438 double get_ereal(int *ninp, t_inpfile **inp, const char *name, double def,
441 char buf[32], *ptr, warn_buf[STRLEN];
445 ii = get_einp(ninp, inp, name);
449 sprintf(buf, "%g", def);
450 (*inp)[(*ninp)-1].value = gmx_strdup(buf);
456 ret = strtod((*inp)[ii].value, &ptr);
457 if (ptr == (*inp)[ii].value)
459 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);
460 warning_error(wi, warn_buf);
467 const char *get_estr(int *ninp, t_inpfile **inp, const char *name, const char *def)
472 ii = get_einp(ninp, inp, name);
478 sprintf(buf, "%s", def);
479 (*inp)[(*ninp)-1].value = gmx_strdup(buf);
483 (*inp)[(*ninp)-1].value = NULL;
490 return (*inp)[ii].value;
494 int get_eeenum(int *ninp, t_inpfile **inp, const char *name, const char **defs,
501 ii = get_einp(ninp, inp, name);
505 (*inp)[(*ninp)-1].value = gmx_strdup(defs[0]);
510 for (i = 0; (defs[i] != NULL); i++)
512 if (gmx_strcasecmp_min(defs[i], (*inp)[ii].value) == 0)
520 n += sprintf(buf, "Invalid enum '%s' for variable %s, using '%s'\n",
521 (*inp)[ii].value, name, defs[0]);
522 n += sprintf(buf+n, "Next time use one of:");
526 n += sprintf(buf+n, " '%s'", defs[j]);
531 warning_error(wi, buf);
535 fprintf(stderr, "%s\n", buf);
538 (*inp)[ii].value = gmx_strdup(defs[0]);
546 int get_eenum(int *ninp, t_inpfile **inp, const char *name, const char **defs)
548 return get_eeenum(ninp, inp, name, defs, NULL);