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56 #include "gromacs/fileio/futil.h"
57 #include "gromacs/fileio/gmxfio.h"
58 #include "gromacs/fileio/strdb.h"
60 const char gmx_residuetype_undefined[] = "Other";
62 struct gmx_residuetype
71 static gmx_bool gmx_ask_yesno(gmx_bool bASK)
79 c = toupper(fgetc(stdin));
81 while ((c != 'Y') && (c != 'N'));
91 t_blocka *new_blocka(void)
96 snew(block->index, 1);
101 void write_index(const char *outf, t_blocka *b, char **gnames)
106 out = gmx_fio_fopen(outf, "w");
107 /* fprintf(out,"%5d %5d\n",b->nr,b->nra); */
108 for (i = 0; (i < b->nr); i++)
110 fprintf(out, "[ %s ]\n", gnames[i]);
111 for (k = 0, j = b->index[i]; j < b->index[i+1]; j++, k++)
113 fprintf(out, "%4d ", b->a[j]+1);
124 void add_grp(t_blocka *b, char ***gnames, int nra, atom_id a[], const char *name)
128 srenew(b->index, b->nr+2);
129 srenew(*gnames, b->nr+1);
130 (*gnames)[b->nr] = strdup(name);
132 srenew(b->a, b->nra+nra);
133 for (i = 0; (i < nra); i++)
135 b->a[b->nra++] = a[i];
138 b->index[b->nr] = b->nra;
141 /* compare index in `a' with group in `b' at `index',
142 when `index'<0 it is relative to end of `b' */
143 static gmx_bool grp_cmp(t_blocka *b, int nra, atom_id a[], int index)
149 index = b->nr-1+index;
153 gmx_fatal(FARGS, "no such index group %d in t_blocka (nr=%d)", index, b->nr);
156 if (nra != b->index[index+1] - b->index[index])
160 for (i = 0; i < nra; i++)
162 if (a[i] != b->a[b->index[index]+i])
171 p_status(const char **restype, int nres, const char **typenames, int ntypes)
178 snew(counter, ntypes);
179 for (i = 0; i < ntypes; i++)
183 for (i = 0; i < nres; i++)
186 for (j = 0; j < ntypes; j++)
188 if (!gmx_strcasecmp(restype[i], typenames[j]))
195 for (i = 0; (i < ntypes); i++)
199 printf("There are: %5d %10s residues\n", counter[i], typenames[i]);
208 mk_aid(t_atoms *atoms, const char ** restype, const char * typestring, int *nra, gmx_bool bMatch)
209 /* Make an array of atom_ids for all atoms with residuetypes matching typestring, or the opposite if bMatch is false */
217 for (i = 0; (i < atoms->nr); i++)
219 res = !gmx_strcasecmp(restype[atoms->atom[i].resind], typestring);
239 static void analyse_other(const char ** restype, t_atoms *atoms,
240 t_blocka *gb, char ***gn, gmx_bool bASK, gmx_bool bVerb)
242 restp_t *restp = NULL;
245 atom_id *other_ndx, *aid, *aaid;
246 int i, j, k, l, resind, naid, naaid, natp, nrestp = 0;
248 for (i = 0; (i < atoms->nres); i++)
250 if (gmx_strcasecmp(restype[i], "Protein") && gmx_strcasecmp(restype[i], "DNA") && gmx_strcasecmp(restype[i], "RNA") && gmx_strcasecmp(restype[i], "Water"))
260 printf("Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups...\n");
262 snew(other_ndx, atoms->nr);
263 for (k = 0; (k < atoms->nr); k++)
265 resind = atoms->atom[k].resind;
266 rname = *atoms->resinfo[resind].name;
267 if (gmx_strcasecmp(restype[resind], "Protein") && gmx_strcasecmp(restype[resind], "DNA") &&
268 gmx_strcasecmp(restype[resind], "RNA") && gmx_strcasecmp(restype[resind], "Water"))
271 for (l = 0; (l < nrestp); l++)
273 if (strcmp(restp[l].rname, rname) == 0)
280 srenew(restp, nrestp+1);
281 restp[nrestp].rname = strdup(rname);
282 restp[nrestp].bNeg = FALSE;
283 restp[nrestp].gname = strdup(rname);
289 for (i = 0; (i < nrestp); i++)
291 snew(aid, atoms->nr);
293 for (j = 0; (j < atoms->nr); j++)
295 rname = *atoms->resinfo[atoms->atom[j].resind].name;
296 if ((strcmp(restp[i].rname, rname) == 0 && !restp[i].bNeg) ||
297 (strcmp(restp[i].rname, rname) != 0 && restp[i].bNeg))
302 add_grp(gb, gn, naid, aid, restp[i].gname);
305 printf("split %s into atoms (y/n) ? ", restp[i].gname);
307 if (gmx_ask_yesno(bASK))
310 for (k = 0; (k < naid); k++)
312 aname = *atoms->atomname[aid[k]];
313 for (l = 0; (l < natp); l++)
315 if (strcmp(aname, attp[l]) == 0)
322 srenew(attp, ++natp);
323 attp[natp-1] = aname;
328 for (l = 0; (l < natp); l++)
332 for (k = 0; (k < naid); k++)
334 aname = *atoms->atomname[aid[k]];
335 if (strcmp(aname, attp[l]) == 0)
337 aaid[naaid++] = aid[k];
340 add_grp(gb, gn, naaid, aaid, attp[l]);
354 /*! /brief Instances of this struct contain the data necessary to
355 * construct a single (protein) index group in
357 typedef struct gmx_help_make_index_group
359 /** The set of atom names that will be used to form this index group */
360 const char **defining_atomnames;
361 /** Size of the defining_atomnames array */
362 const int num_defining_atomnames;
363 /** Name of this index group */
364 const char *group_name;
365 /** Whether the above atom names name the atoms in the group, or
366 those not in the group */
367 gmx_bool bTakeComplement;
368 /** The index in wholename gives the first item in the arrays of
369 atomnames that should be tested with 'gmx_strncasecmp' in stead of
370 gmx_strcasecmp, or -1 if all items should be tested with strcasecmp
371 This is comparable to using a '*' wildcard at the end of specific
372 atom names, but that is more involved to implement...
375 /** Only create this index group if it differs from the one specified in compareto,
376 where -1 means to always create this group. */
378 } t_gmx_help_make_index_group;
380 static void analyse_prot(const char ** restype, t_atoms *atoms,
381 t_blocka *gb, char ***gn, gmx_bool bASK, gmx_bool bVerb)
383 /* lists of atomnames to be used in constructing index groups: */
384 static const char *pnoh[] = { "H", "HN" };
385 static const char *pnodum[] = {
386 "MN1", "MN2", "MCB1", "MCB2", "MCG1", "MCG2",
387 "MCD1", "MCD2", "MCE1", "MCE2", "MNZ1", "MNZ2"
389 static const char *calpha[] = { "CA" };
390 static const char *bb[] = { "N", "CA", "C" };
391 static const char *mc[] = { "N", "CA", "C", "O", "O1", "O2", "OC1", "OC2", "OT", "OXT" };
392 static const char *mcb[] = { "N", "CA", "CB", "C", "O", "O1", "O2", "OC1", "OC2", "OT", "OXT" };
393 static const char *mch[] = {
394 "N", "CA", "C", "O", "O1", "O2", "OC1", "OC2", "OT", "OXT",
395 "H1", "H2", "H3", "H", "HN"
398 static const t_gmx_help_make_index_group constructing_data[] =
399 {{ NULL, 0, "Protein", TRUE, -1, -1},
400 { pnoh, asize(pnoh), "Protein-H", TRUE, 0, -1},
401 { calpha, asize(calpha), "C-alpha", FALSE, -1, -1},
402 { bb, asize(bb), "Backbone", FALSE, -1, -1},
403 { mc, asize(mc), "MainChain", FALSE, -1, -1},
404 { mcb, asize(mcb), "MainChain+Cb", FALSE, -1, -1},
405 { mch, asize(mch), "MainChain+H", FALSE, -1, -1},
406 { mch, asize(mch), "SideChain", TRUE, -1, -1},
407 { mch, asize(mch), "SideChain-H", TRUE, 11, -1},
408 { pnodum, asize(pnodum), "Prot-Masses", TRUE, -1, 0}, };
409 const int num_index_groups = asize(constructing_data);
413 int nra, nnpres, npres;
415 char ndx_name[STRLEN], *atnm;
420 printf("Analysing Protein...\n");
422 snew(aid, atoms->nr);
424 /* calculate the number of protein residues */
426 for (i = 0; (i < atoms->nres); i++)
428 if (0 == gmx_strcasecmp(restype[i], "Protein"))
433 /* find matching or complement atoms */
434 for (i = 0; (i < (int)num_index_groups); i++)
437 for (n = 0; (n < atoms->nr); n++)
439 if (0 == gmx_strcasecmp(restype[atoms->atom[n].resind], "Protein"))
442 for (j = 0; (j < constructing_data[i].num_defining_atomnames); j++)
444 /* skip digits at beginning of atomname, e.g. 1H */
445 atnm = *atoms->atomname[n];
446 while (isdigit(atnm[0]))
450 if ( (constructing_data[i].wholename == -1) || (j < constructing_data[i].wholename) )
452 if (0 == gmx_strcasecmp(constructing_data[i].defining_atomnames[j], atnm))
459 if (0 == gmx_strncasecmp(constructing_data[i].defining_atomnames[j], atnm, strlen(constructing_data[i].defining_atomnames[j])))
465 if (constructing_data[i].bTakeComplement != match)
471 /* if we want to add this group always or it differs from previous
473 if (-1 == constructing_data[i].compareto || !grp_cmp(gb, nra, aid, constructing_data[i].compareto-i) )
475 add_grp(gb, gn, nra, aid, constructing_data[i].group_name);
481 for (i = 0; (i < (int)num_index_groups); i++)
483 printf("Split %12s into %5d residues (y/n) ? ", constructing_data[i].group_name, npres);
484 if (gmx_ask_yesno(bASK))
488 for (n = 0; ((atoms->atom[n].resind < npres) && (n < atoms->nr)); )
490 resind = atoms->atom[n].resind;
491 for (; ((atoms->atom[n].resind == resind) && (n < atoms->nr)); n++)
494 for (j = 0; (j < constructing_data[i].num_defining_atomnames); j++)
496 if (0 == gmx_strcasecmp(constructing_data[i].defining_atomnames[j], *atoms->atomname[n]))
501 if (constructing_data[i].bTakeComplement != match)
506 /* copy the residuename to the tail of the groupname */
510 ri = &atoms->resinfo[resind];
511 sprintf(ndx_name, "%s_%s%d%c",
512 constructing_data[i].group_name, *ri->name, ri->nr, ri->ic == ' ' ? '\0' : ri->ic);
513 add_grp(gb, gn, nra, aid, ndx_name);
519 printf("Make group with sidechain and C=O swapped (y/n) ? ");
520 if (gmx_ask_yesno(bASK))
522 /* Make swap sidechain C=O index */
525 for (n = 0; ((atoms->atom[n].resind < npres) && (n < atoms->nr)); )
527 resind = atoms->atom[n].resind;
529 for (; ((atoms->atom[n].resind == resind) && (n < atoms->nr)); n++)
531 if (strcmp("CA", *atoms->atomname[n]) == 0)
537 else if (strcmp("C", *atoms->atomname[n]) == 0)
541 gmx_incons("Atom naming problem");
545 else if (strcmp("O", *atoms->atomname[n]) == 0)
549 gmx_incons("Atom naming problem");
553 else if (strcmp("O1", *atoms->atomname[n]) == 0)
557 gmx_incons("Atom naming problem");
567 /* copy the residuename to the tail of the groupname */
570 add_grp(gb, gn, nra, aid, "SwapSC-CO");
581 /* Return 0 if the name was found, otherwise -1.
582 * p_restype is set to a pointer to the type name, or 'Other' if we did not find it.
585 gmx_residuetype_get_type(gmx_residuetype_t rt, const char * resname, const char ** p_restype)
590 for (i = 0; i < rt->n && rc; i++)
592 rc = gmx_strcasecmp(rt->resname[i], resname);
595 *p_restype = (rc == 0) ? rt->restype[i-1] : gmx_residuetype_undefined;
601 gmx_residuetype_add(gmx_residuetype_t rt, const char *newresname, const char *newrestype)
605 const char * p_oldtype;
607 found = !gmx_residuetype_get_type(rt, newresname, &p_oldtype);
609 if (found && gmx_strcasecmp(p_oldtype, newrestype))
611 fprintf(stderr, "Warning: Residue '%s' already present with type '%s' in database, ignoring new type '%s'.",
612 newresname, p_oldtype, newrestype);
617 srenew(rt->resname, rt->n+1);
618 srenew(rt->restype, rt->n+1);
619 rt->resname[rt->n] = strdup(newresname);
620 rt->restype[rt->n] = strdup(newrestype);
629 gmx_residuetype_init(gmx_residuetype_t *prt)
633 char resname[STRLEN], restype[STRLEN], dum[STRLEN];
636 struct gmx_residuetype *rt;
645 db = libopen("residuetypes.dat");
647 while (get_a_line(db, line, STRLEN))
653 if (sscanf(line, "%s %s %s", resname, restype, dum) != 2)
655 gmx_fatal(FARGS, "Incorrect number of columns (2 expected) for line in residuetypes.dat");
657 gmx_residuetype_add(rt, resname, restype);
669 gmx_residuetype_destroy(gmx_residuetype_t rt)
673 for (i = 0; i < rt->n; i++)
675 sfree(rt->resname[i]);
676 sfree(rt->restype[i]);
686 gmx_residuetype_get_alltypes(gmx_residuetype_t rt,
687 const char *** p_typenames,
692 const char ** my_typename;
698 for (i = 0; i < rt->n; i++)
702 for (j = 0; j < n && !found; j++)
704 found = !gmx_strcasecmp(p, my_typename[j]);
709 srenew(my_typename, n+1);
715 *p_typenames = my_typename;
723 gmx_residuetype_is_protein(gmx_residuetype_t rt, const char *resnm)
728 if (gmx_residuetype_get_type(rt, resnm, &p_type) == 0 &&
729 gmx_strcasecmp(p_type, "Protein") == 0)
741 gmx_residuetype_is_dna(gmx_residuetype_t rt, const char *resnm)
746 if (gmx_residuetype_get_type(rt, resnm, &p_type) == 0 &&
747 gmx_strcasecmp(p_type, "DNA") == 0)
759 gmx_residuetype_is_rna(gmx_residuetype_t rt, const char *resnm)
764 if (gmx_residuetype_get_type(rt, resnm, &p_type) == 0 &&
765 gmx_strcasecmp(p_type, "RNA") == 0)
776 /* Return the size of the arrays */
778 gmx_residuetype_get_size(gmx_residuetype_t rt)
783 /* Search for a residuetype with name resnm within the
784 * gmx_residuetype database. Return the index if found,
788 gmx_residuetype_get_index(gmx_residuetype_t rt, const char *resnm)
793 for (i = 0; i < rt->n && rc; i++)
795 rc = gmx_strcasecmp(rt->resname[i], resnm);
798 return (0 == rc) ? i-1 : -1;
801 /* Return the name of the residuetype with the given index, or
802 * NULL if not found. */
804 gmx_residuetype_get_name(gmx_residuetype_t rt, int index)
806 if (index >= 0 && index < rt->n)
808 return rt->resname[index];
818 void analyse(t_atoms *atoms, t_blocka *gb, char ***gn, gmx_bool bASK, gmx_bool bVerb)
820 gmx_residuetype_t rt = NULL;
823 const char ** restype;
829 const char ** p_typename;
836 printf("Analysing residue names:\n");
838 /* Create system group, every single atom */
839 snew(aid, atoms->nr);
840 for (i = 0; i < atoms->nr; i++)
844 add_grp(gb, gn, atoms->nr, aid, "System");
847 /* For every residue, get a pointer to the residue type name */
848 gmx_residuetype_init(&rt);
851 snew(restype, atoms->nres);
854 for (i = 0; i < atoms->nres; i++)
856 resnm = *atoms->resinfo[i].name;
857 gmx_residuetype_get_type(rt, resnm, &(restype[i]));
859 /* Note that this does not lead to a N*N loop, but N*K, where
860 * K is the number of residue _types_, which is small and independent of N.
863 for (k = 0; k < ntypes && !found; k++)
865 found = !strcmp(restype[i], p_typename[k]);
869 srenew(p_typename, ntypes+1);
870 p_typename[ntypes++] = strdup(restype[i]);
876 p_status(restype, atoms->nres, p_typename, ntypes);
879 for (k = 0; k < ntypes; k++)
881 aid = mk_aid(atoms, restype, p_typename[k], &nra, TRUE);
883 /* Check for special types to do fancy stuff with */
885 if (!gmx_strcasecmp(p_typename[k], "Protein") && nra > 0)
889 analyse_prot(restype, atoms, gb, gn, bASK, bVerb);
891 /* Create a Non-Protein group */
892 aid = mk_aid(atoms, restype, "Protein", &nra, FALSE);
893 if ((nra > 0) && (nra < atoms->nr))
895 add_grp(gb, gn, nra, aid, "non-Protein");
899 else if (!gmx_strcasecmp(p_typename[k], "Water") && nra > 0)
901 add_grp(gb, gn, nra, aid, p_typename[k]);
902 /* Add this group as 'SOL' too, for backward compatibility with older gromacs versions */
903 add_grp(gb, gn, nra, aid, "SOL");
907 /* Solvent, create a negated group too */
908 aid = mk_aid(atoms, restype, "Water", &nra, FALSE);
909 if ((nra > 0) && (nra < atoms->nr))
911 add_grp(gb, gn, nra, aid, "non-Water");
918 add_grp(gb, gn, nra, aid, p_typename[k]);
920 analyse_other(restype, atoms, gb, gn, bASK, bVerb);
926 gmx_residuetype_destroy(rt);
928 /* Create a merged water_and_ions group */
934 for (i = 0; i < gb->nr; i++)
936 if (!gmx_strcasecmp((*gn)[i], "Water"))
939 nwater = gb->index[i+1]-gb->index[i];
941 else if (!gmx_strcasecmp((*gn)[i], "Ion"))
944 nion = gb->index[i+1]-gb->index[i];
948 if (nwater > 0 && nion > 0)
950 srenew(gb->index, gb->nr+2);
951 srenew(*gn, gb->nr+1);
952 (*gn)[gb->nr] = strdup("Water_and_ions");
953 srenew(gb->a, gb->nra+nwater+nion);
956 for (i = gb->index[iwater]; i < gb->index[iwater+1]; i++)
958 gb->a[gb->nra++] = gb->a[i];
963 for (i = gb->index[iion]; i < gb->index[iion+1]; i++)
965 gb->a[gb->nra++] = gb->a[i];
969 gb->index[gb->nr] = gb->nra;
974 void check_index(char *gname, int n, atom_id index[], char *traj, int natoms)
978 for (i = 0; i < n; i++)
980 if (index[i] >= natoms)
982 gmx_fatal(FARGS, "%s atom number (index[%d]=%d) is larger than the number of atoms in %s (%d)",
983 gname ? gname : "Index", i+1, index[i]+1,
984 traj ? traj : "the trajectory", natoms);
986 else if (index[i] < 0)
988 gmx_fatal(FARGS, "%s atom number (index[%d]=%d) is less than zero",
989 gname ? gname : "Index", i+1, index[i]+1);
994 t_blocka *init_index(const char *gfile, char ***grpname)
1000 char line[STRLEN], *pt, str[STRLEN];
1002 in = gmx_fio_fopen(gfile, "r");
1004 get_a_line(in, line, STRLEN);
1016 if (get_header(line, str))
1019 srenew(b->index, b->nr+1);
1020 srenew(*grpname, b->nr);
1025 b->index[b->nr] = b->index[b->nr-1];
1026 (*grpname)[b->nr-1] = strdup(str);
1032 gmx_fatal(FARGS, "The first header of your indexfile is invalid");
1035 while (sscanf(pt, "%s", str) == 1)
1037 i = b->index[b->nr];
1038 if (i >= maxentries)
1041 srenew(b->a, maxentries);
1043 b->a[i] = strtol(str, NULL, 10)-1;
1046 pt = strstr(pt, str)+strlen(str);
1050 while (get_a_line(in, line, STRLEN));
1055 sscanf(line, "%d%d", &b->nr, &b->nra);
1056 snew(b->index, b->nr+1);
1057 snew(*grpname, b->nr);
1060 for (i = 0; (i < b->nr); i++)
1062 nread = fscanf(in, "%s%d", str, &ng);
1063 (*grpname)[i] = strdup(str);
1064 b->index[i+1] = b->index[i]+ng;
1065 if (b->index[i+1] > b->nra)
1067 gmx_fatal(FARGS, "Something wrong in your indexfile at group %s", str);
1069 for (j = 0; (j < ng); j++)
1071 nread = fscanf(in, "%d", &a);
1072 b->a[b->index[i]+j] = a;
1078 for (i = 0; (i < b->nr); i++)
1080 for (j = b->index[i]; (j < b->index[i+1]); j++)
1084 fprintf(stderr, "\nWARNING: negative index %d in group %s\n\n",
1085 b->a[j], (*grpname)[i]);
1093 static void minstring(char *str)
1097 for (i = 0; (i < (int)strlen(str)); i++)
1106 int find_group(char s[], int ngrps, char **grpname)
1109 char string[STRLEN];
1115 /* first look for whole name match */
1118 for (i = 0; i < ngrps; i++)
1120 if (gmx_strcasecmp_min(s, grpname[i]) == 0)
1130 /* second look for first string match */
1133 for (i = 0; i < ngrps; i++)
1135 if (gmx_strncasecmp_min(s, grpname[i], n) == 0)
1145 /* last look for arbitrary substring match */
1150 for (i = 0; i < ngrps; i++)
1152 strcpy(string, grpname[i]);
1155 if (strstr(string, s) != NULL)
1167 printf("Error: Multiple groups '%s' selected\n", s);
1173 static int qgroup(int *a, int ngrps, char **grpname)
1182 fprintf(stderr, "Select a group: ");
1185 if (scanf("%s", s) != 1)
1187 gmx_fatal(FARGS, "Cannot read from input");
1189 trim(s); /* remove spaces */
1191 while (strlen(s) == 0);
1192 aa = strtol(s, &end, 10);
1193 if (aa == 0 && end[0] != '\0') /* string entered */
1195 aa = find_group(s, ngrps, grpname);
1197 bInRange = (aa >= 0 && aa < ngrps);
1200 printf("Error: No such group '%s'\n", s);
1204 printf("Selected %d: '%s'\n", aa, grpname[aa]);
1209 static void rd_groups(t_blocka *grps, char **grpname, char *gnames[],
1210 int ngrps, int isize[], atom_id *index[], int grpnr[])
1216 gmx_fatal(FARGS, "Error: no groups in indexfile");
1218 for (i = 0; (i < grps->nr); i++)
1220 fprintf(stderr, "Group %5d (%15s) has %5d elements\n", i, grpname[i],
1221 grps->index[i+1]-grps->index[i]);
1223 for (i = 0; (i < ngrps); i++)
1229 gnr1 = qgroup(&grpnr[i], grps->nr, grpname);
1230 if ((gnr1 < 0) || (gnr1 >= grps->nr))
1232 fprintf(stderr, "Select between %d and %d.\n", 0, grps->nr-1);
1235 while ((gnr1 < 0) || (gnr1 >= grps->nr));
1239 fprintf(stderr, "There is one group in the index\n");
1242 gnames[i] = strdup(grpname[gnr1]);
1243 isize[i] = grps->index[gnr1+1]-grps->index[gnr1];
1244 snew(index[i], isize[i]);
1245 for (j = 0; (j < isize[i]); j++)
1247 index[i][j] = grps->a[grps->index[gnr1]+j];
1252 void rd_index(const char *statfile, int ngrps, int isize[],
1253 atom_id *index[], char *grpnames[])
1262 gmx_fatal(FARGS, "No index file specified");
1264 grps = init_index(statfile, &gnames);
1265 rd_groups(grps, gnames, grpnames, ngrps, isize, index, grpnr);
1268 void rd_index_nrs(char *statfile, int ngrps, int isize[],
1269 atom_id *index[], char *grpnames[], int grpnr[])
1276 gmx_fatal(FARGS, "No index file specified");
1278 grps = init_index(statfile, &gnames);
1280 rd_groups(grps, gnames, grpnames, ngrps, isize, index, grpnr);
1283 void get_index(t_atoms *atoms, const char *fnm, int ngrps,
1284 int isize[], atom_id *index[], char *grpnames[])
1287 t_blocka *grps = NULL;
1294 grps = init_index(fnm, gnames);
1299 snew(grps->index, 1);
1300 analyse(atoms, grps, gnames, FALSE, FALSE);
1304 gmx_incons("You need to supply a valid atoms structure or a valid index file name");
1307 rd_groups(grps, *gnames, grpnames, ngrps, isize, index, grpnr);
1310 t_cluster_ndx *cluster_index(FILE *fplog, const char *ndx)
1316 c->clust = init_index(ndx, &c->grpname);
1318 for (i = 0; (i < c->clust->nra); i++)
1320 c->maxframe = max(c->maxframe, c->clust->a[i]);
1322 fprintf(fplog ? fplog : stdout,
1323 "There are %d clusters containing %d structures, highest framenr is %d\n",
1324 c->clust->nr, c->clust->nra, c->maxframe);
1327 pr_blocka(debug, 0, "clust", c->clust, TRUE);
1328 for (i = 0; (i < c->clust->nra); i++)
1330 if ((c->clust->a[i] < 0) || (c->clust->a[i] > c->maxframe))
1332 gmx_fatal(FARGS, "Range check error for c->clust->a[%d] = %d\n"
1333 "should be within 0 and %d", i, c->clust->a[i], c->maxframe+1);
1337 c->inv_clust = make_invblocka(c->clust, c->maxframe);