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45 #include "gromacs/math/vecdump.h"
46 #include "gromacs/topology/atoms.h"
47 #include "gromacs/topology/idef.h"
48 #include "gromacs/topology/ifunc.h"
49 #include "gromacs/topology/symtab.h"
50 #include "gromacs/utility/compare.h"
51 #include "gromacs/utility/smalloc.h"
52 #include "gromacs/utility/strconvert.h"
53 #include "gromacs/utility/txtdump.h"
55 const char *gtypes[egcNR+1] = {
56 "T-Coupling", "Energy Mon.", "Acceleration", "Freeze",
57 "User1", "User2", "VCM", "Compressed X", "Or. Res. Fit", "QMMM", nullptr
60 static void init_groups(gmx_groups_t *groups)
63 groups->grpname = nullptr;
64 for (int g = 0; g < egcNR; g++)
66 groups->grps[g].nm_ind = nullptr;
67 groups->ngrpnr[g] = 0;
68 groups->grpnr[g] = nullptr;
73 void init_mtop(gmx_mtop_t *mtop)
77 mtop->moltype = nullptr;
79 mtop->molblock = nullptr;
80 mtop->maxres_renum = 0;
82 init_groups(&mtop->groups);
83 open_symtab(&mtop->symtab);
86 void init_top(t_topology *top)
89 init_atom(&(top->atoms));
90 init_atomtypes(&(top->atomtypes));
91 init_block(&top->cgs);
92 init_block(&top->mols);
93 init_blocka(&top->excls);
94 open_symtab(&top->symtab);
98 void done_moltype(gmx_moltype_t *molt)
100 done_atom(&molt->atoms);
101 done_block(&molt->cgs);
102 done_blocka(&molt->excls);
104 for (int f = 0; f < F_NRE; f++)
106 sfree(molt->ilist[f].iatoms);
107 molt->ilist[f].nalloc = 0;
111 void done_molblock(gmx_molblock_t *molb)
113 if (molb->nposres_xA > 0)
115 molb->nposres_xA = 0;
116 sfree(molb->posres_xA);
118 if (molb->nposres_xB > 0)
120 molb->nposres_xB = 0;
121 sfree(molb->posres_xB);
125 void done_gmx_groups_t(gmx_groups_t *g)
129 for (i = 0; (i < egcNR); i++)
131 if (nullptr != g->grps[i].nm_ind)
133 sfree(g->grps[i].nm_ind);
134 g->grps[i].nm_ind = nullptr;
136 if (nullptr != g->grpnr[i])
139 g->grpnr[i] = nullptr;
142 /* The contents of this array is in symtab, don't free it here */
146 void done_mtop(gmx_mtop_t *mtop)
148 done_symtab(&mtop->symtab);
150 sfree(mtop->ffparams.functype);
151 sfree(mtop->ffparams.iparams);
152 for (int i = 0; i < mtop->ffparams.cmap_grid.ngrid; i++)
154 sfree(mtop->ffparams.cmap_grid.cmapdata[i].cmap);
156 sfree(mtop->ffparams.cmap_grid.cmapdata);
158 for (int i = 0; i < mtop->nmoltype; i++)
160 done_moltype(&mtop->moltype[i]);
162 sfree(mtop->moltype);
163 for (int i = 0; i < mtop->nmolblock; i++)
165 done_molblock(&mtop->molblock[i]);
167 sfree(mtop->molblock);
168 done_atomtypes(&mtop->atomtypes);
169 done_gmx_groups_t(&mtop->groups);
172 void done_top(t_topology *top)
174 sfree(top->idef.functype);
175 sfree(top->idef.iparams);
176 for (int f = 0; f < F_NRE; ++f)
178 sfree(top->idef.il[f].iatoms);
179 top->idef.il[f].iatoms = nullptr;
180 top->idef.il[f].nalloc = 0;
183 done_atom(&(top->atoms));
186 done_atomtypes(&(top->atomtypes));
188 done_symtab(&(top->symtab));
189 done_block(&(top->cgs));
190 done_block(&(top->mols));
191 done_blocka(&(top->excls));
194 void done_top_mtop(t_topology *top, gmx_mtop_t *mtop)
200 for (int f = 0; f < F_NRE; ++f)
202 sfree(top->idef.il[f].iatoms);
203 top->idef.il[f].iatoms = nullptr;
204 top->idef.il[f].nalloc = 0;
206 done_atom(&top->atoms);
207 done_block(&top->cgs);
208 done_blocka(&top->excls);
209 done_block(&top->mols);
210 done_symtab(&top->symtab);
211 open_symtab(&mtop->symtab);
217 bool gmx_mtop_has_masses(const gmx_mtop_t *mtop)
223 return mtop->nmoltype == 0 || mtop->moltype[0].atoms.haveMass;
226 bool gmx_mtop_has_charges(const gmx_mtop_t *mtop)
232 return mtop->nmoltype == 0 || mtop->moltype[0].atoms.haveCharge;
235 bool gmx_mtop_has_atomtypes(const gmx_mtop_t *mtop)
241 return mtop->nmoltype == 0 || mtop->moltype[0].atoms.haveType;
244 bool gmx_mtop_has_pdbinfo(const gmx_mtop_t *mtop)
250 return mtop->nmoltype == 0 || mtop->moltype[0].atoms.havePdbInfo;
253 static void pr_grps(FILE *fp, const char *title, const t_grps grps[], char **grpname[])
257 for (i = 0; (i < egcNR); i++)
259 fprintf(fp, "%s[%-12s] nr=%d, name=[", title, gtypes[i], grps[i].nr);
260 for (j = 0; (j < grps[i].nr); j++)
262 fprintf(fp, " %s", *(grpname[grps[i].nm_ind[j]]));
268 static void pr_groups(FILE *fp, int indent,
269 const gmx_groups_t *groups,
270 gmx_bool bShowNumbers)
274 pr_grps(fp, "grp", groups->grps, groups->grpname);
275 pr_strings(fp, indent, "grpname", groups->grpname, groups->ngrpname, bShowNumbers);
277 pr_indent(fp, indent);
278 fprintf(fp, "groups ");
279 for (g = 0; g < egcNR; g++)
281 printf(" %5.5s", gtypes[g]);
285 pr_indent(fp, indent);
286 fprintf(fp, "allocated ");
288 for (g = 0; g < egcNR; g++)
290 printf(" %5d", groups->ngrpnr[g]);
291 nat_max = std::max(nat_max, groups->ngrpnr[g]);
297 pr_indent(fp, indent);
298 fprintf(fp, "groupnr[%5s] =", "*");
299 for (g = 0; g < egcNR; g++)
301 fprintf(fp, " %3d ", 0);
307 for (i = 0; i < nat_max; i++)
309 pr_indent(fp, indent);
310 fprintf(fp, "groupnr[%5d] =", i);
311 for (g = 0; g < egcNR; g++)
314 groups->grpnr[g] ? groups->grpnr[g][i] : 0);
321 static void pr_moltype(FILE *fp, int indent, const char *title,
322 const gmx_moltype_t *molt, int n,
323 const gmx_ffparams_t *ffparams,
324 gmx_bool bShowNumbers, gmx_bool bShowParameters)
328 indent = pr_title_n(fp, indent, title, n);
329 pr_indent(fp, indent);
330 fprintf(fp, "name=\"%s\"\n", *(molt->name));
331 pr_atoms(fp, indent, "atoms", &(molt->atoms), bShowNumbers);
332 pr_block(fp, indent, "cgs", &molt->cgs, bShowNumbers);
333 pr_blocka(fp, indent, "excls", &molt->excls, bShowNumbers);
334 for (j = 0; (j < F_NRE); j++)
336 pr_ilist(fp, indent, interaction_function[j].longname,
337 ffparams->functype, &molt->ilist[j],
338 bShowNumbers, bShowParameters, ffparams->iparams);
342 static void pr_molblock(FILE *fp, int indent, const char *title,
343 const gmx_molblock_t *molb, int n,
344 const gmx_moltype_t *molt)
346 indent = pr_title_n(fp, indent, title, n);
347 pr_indent(fp, indent);
348 fprintf(fp, "%-20s = %d \"%s\"\n",
349 "moltype", molb->type, *(molt[molb->type].name));
350 pr_int(fp, indent, "#molecules", molb->nmol);
351 pr_int(fp, indent, "#atoms_mol", molb->natoms_mol);
352 pr_int(fp, indent, "#posres_xA", molb->nposres_xA);
353 if (molb->nposres_xA > 0)
355 pr_rvecs(fp, indent, "posres_xA", molb->posres_xA, molb->nposres_xA);
357 pr_int(fp, indent, "#posres_xB", molb->nposres_xB);
358 if (molb->nposres_xB > 0)
360 pr_rvecs(fp, indent, "posres_xB", molb->posres_xB, molb->nposres_xB);
364 void pr_mtop(FILE *fp, int indent, const char *title, const gmx_mtop_t *mtop,
365 gmx_bool bShowNumbers, gmx_bool bShowParameters)
369 if (available(fp, mtop, indent, title))
371 indent = pr_title(fp, indent, title);
372 pr_indent(fp, indent);
373 fprintf(fp, "name=\"%s\"\n", *(mtop->name));
374 pr_int(fp, indent, "#atoms", mtop->natoms);
375 pr_int(fp, indent, "#molblock", mtop->nmolblock);
376 for (mb = 0; mb < mtop->nmolblock; mb++)
378 pr_molblock(fp, indent, "molblock", &mtop->molblock[mb], mb, mtop->moltype);
380 pr_str(fp, indent, "bIntermolecularInteractions",
381 gmx::boolToString(mtop->bIntermolecularInteractions));
382 if (mtop->bIntermolecularInteractions)
384 for (j = 0; (j < F_NRE); j++)
386 pr_ilist(fp, indent, interaction_function[j].longname,
387 mtop->ffparams.functype,
388 &mtop->intermolecular_ilist[j],
389 bShowNumbers, bShowParameters, mtop->ffparams.iparams);
392 pr_ffparams(fp, indent, "ffparams", &(mtop->ffparams), bShowNumbers);
393 pr_atomtypes(fp, indent, "atomtypes", &(mtop->atomtypes), bShowNumbers);
394 for (mt = 0; mt < mtop->nmoltype; mt++)
396 pr_moltype(fp, indent, "moltype", &mtop->moltype[mt], mt,
397 &mtop->ffparams, bShowNumbers, bShowParameters);
399 pr_groups(fp, indent, &mtop->groups, bShowNumbers);
403 void pr_top(FILE *fp, int indent, const char *title, const t_topology *top,
404 gmx_bool bShowNumbers, gmx_bool bShowParameters)
406 if (available(fp, top, indent, title))
408 indent = pr_title(fp, indent, title);
409 pr_indent(fp, indent);
410 fprintf(fp, "name=\"%s\"\n", *(top->name));
411 pr_atoms(fp, indent, "atoms", &(top->atoms), bShowNumbers);
412 pr_atomtypes(fp, indent, "atomtypes", &(top->atomtypes), bShowNumbers);
413 pr_block(fp, indent, "cgs", &top->cgs, bShowNumbers);
414 pr_block(fp, indent, "mols", &top->mols, bShowNumbers);
415 pr_str(fp, indent, "bIntermolecularInteractions",
416 gmx::boolToString(top->bIntermolecularInteractions));
417 pr_blocka(fp, indent, "excls", &top->excls, bShowNumbers);
418 pr_idef(fp, indent, "idef", &top->idef, bShowNumbers, bShowParameters);
422 static void cmp_ilist(FILE *fp, int ftype, const t_ilist *il1, const t_ilist *il2)
427 fprintf(fp, "comparing ilist %s\n", interaction_function[ftype].name);
428 sprintf(buf, "%s->nr", interaction_function[ftype].name);
429 cmp_int(fp, buf, -1, il1->nr, il2->nr);
430 sprintf(buf, "%s->iatoms", interaction_function[ftype].name);
431 if (((il1->nr > 0) && (!il1->iatoms)) ||
432 ((il2->nr > 0) && (!il2->iatoms)) ||
433 ((il1->nr != il2->nr)))
435 fprintf(fp, "Comparing radically different topologies - %s is different\n",
440 for (i = 0; (i < il1->nr); i++)
442 cmp_int(fp, buf, i, il1->iatoms[i], il2->iatoms[i]);
447 static void cmp_iparm(FILE *fp, const char *s, t_functype ft,
448 const t_iparams &ip1, const t_iparams &ip2, real ftol, real abstol)
454 for (i = 0; i < MAXFORCEPARAM && !bDiff; i++)
456 bDiff = !equal_real(ip1.generic.buf[i], ip2.generic.buf[i], ftol, abstol);
460 fprintf(fp, "%s1: ", s);
461 pr_iparams(fp, ft, &ip1);
462 fprintf(fp, "%s2: ", s);
463 pr_iparams(fp, ft, &ip2);
467 static void cmp_iparm_AB(FILE *fp, const char *s, t_functype ft,
468 const t_iparams &ip1, real ftol, real abstol)
470 int nrfpA, nrfpB, p0, i;
473 /* Normally the first parameter is perturbable */
475 nrfpA = interaction_function[ft].nrfpA;
476 nrfpB = interaction_function[ft].nrfpB;
481 else if (interaction_function[ft].flags & IF_TABULATED)
483 /* For tabulated interactions only the second parameter is perturbable */
488 for (i = 0; i < nrfpB && !bDiff; i++)
490 bDiff = !equal_real(ip1.generic.buf[p0+i], ip1.generic.buf[nrfpA+i], ftol, abstol);
494 fprintf(fp, "%s: ", s);
495 pr_iparams(fp, ft, &ip1);
499 static void cmp_cmap(FILE *fp, const gmx_cmap_t *cmap1, const gmx_cmap_t *cmap2, real ftol, real abstol)
501 cmp_int(fp, "cmap ngrid", -1, cmap1->ngrid, cmap2->ngrid);
502 cmp_int(fp, "cmap grid_spacing", -1, cmap1->grid_spacing, cmap2->grid_spacing);
503 if (cmap1->ngrid == cmap2->ngrid &&
504 cmap1->grid_spacing == cmap2->grid_spacing)
508 for (g = 0; g < cmap1->ngrid; g++)
512 fprintf(fp, "comparing cmap %d\n", g);
514 for (i = 0; i < 4*cmap1->grid_spacing*cmap1->grid_spacing; i++)
516 cmp_real(fp, "", i, cmap1->cmapdata[g].cmap[i], cmap2->cmapdata[g].cmap[i], ftol, abstol);
522 static void cmp_idef(FILE *fp, const t_idef *id1, const t_idef *id2, real ftol, real abstol)
525 char buf1[64], buf2[64];
527 fprintf(fp, "comparing idef\n");
530 cmp_int(fp, "idef->ntypes", -1, id1->ntypes, id2->ntypes);
531 cmp_int(fp, "idef->atnr", -1, id1->atnr, id2->atnr);
532 for (i = 0; (i < std::min(id1->ntypes, id2->ntypes)); i++)
534 sprintf(buf1, "idef->functype[%d]", i);
535 sprintf(buf2, "idef->iparam[%d]", i);
536 cmp_int(fp, buf1, i, (int)id1->functype[i], (int)id2->functype[i]);
537 cmp_iparm(fp, buf2, id1->functype[i],
538 id1->iparams[i], id2->iparams[i], ftol, abstol);
540 cmp_real(fp, "fudgeQQ", -1, id1->fudgeQQ, id2->fudgeQQ, ftol, abstol);
541 cmp_cmap(fp, &id1->cmap_grid, &id2->cmap_grid, ftol, abstol);
542 for (i = 0; (i < F_NRE); i++)
544 cmp_ilist(fp, i, &(id1->il[i]), &(id2->il[i]));
549 for (i = 0; (i < id1->ntypes); i++)
551 cmp_iparm_AB(fp, "idef->iparam", id1->functype[i], id1->iparams[i], ftol, abstol);
556 static void cmp_block(FILE *fp, const t_block *b1, const t_block *b2, const char *s)
560 fprintf(fp, "comparing block %s\n", s);
561 sprintf(buf, "%s.nr", s);
562 cmp_int(fp, buf, -1, b1->nr, b2->nr);
565 static void cmp_blocka(FILE *fp, const t_blocka *b1, const t_blocka *b2, const char *s)
569 fprintf(fp, "comparing blocka %s\n", s);
570 sprintf(buf, "%s.nr", s);
571 cmp_int(fp, buf, -1, b1->nr, b2->nr);
572 sprintf(buf, "%s.nra", s);
573 cmp_int(fp, buf, -1, b1->nra, b2->nra);
576 void cmp_top(FILE *fp, const t_topology *t1, const t_topology *t2, real ftol, real abstol)
578 fprintf(fp, "comparing top\n");
581 cmp_idef(fp, &(t1->idef), &(t2->idef), ftol, abstol);
582 cmp_atoms(fp, &(t1->atoms), &(t2->atoms), ftol, abstol);
583 cmp_block(fp, &t1->cgs, &t2->cgs, "cgs");
584 cmp_block(fp, &t1->mols, &t2->mols, "mols");
585 cmp_bool(fp, "bIntermolecularInteractions", -1, t1->bIntermolecularInteractions, t2->bIntermolecularInteractions);
586 cmp_blocka(fp, &t1->excls, &t2->excls, "excls");
590 cmp_idef(fp, &(t1->idef), nullptr, ftol, abstol);
591 cmp_atoms(fp, &(t1->atoms), nullptr, ftol, abstol);
595 void cmp_groups(FILE *fp, const gmx_groups_t *g0, const gmx_groups_t *g1,
596 int natoms0, int natoms1)
601 fprintf(fp, "comparing groups\n");
603 for (i = 0; i < egcNR; i++)
605 sprintf(buf, "grps[%d].nr", i);
606 cmp_int(fp, buf, -1, g0->grps[i].nr, g1->grps[i].nr);
607 if (g0->grps[i].nr == g1->grps[i].nr)
609 for (j = 0; j < g0->grps[i].nr; j++)
611 sprintf(buf, "grps[%d].name[%d]", i, j);
613 *g0->grpname[g0->grps[i].nm_ind[j]],
614 *g1->grpname[g1->grps[i].nm_ind[j]]);
617 cmp_int(fp, "ngrpnr", i, g0->ngrpnr[i], g1->ngrpnr[i]);
618 if (g0->ngrpnr[i] == g1->ngrpnr[i] && natoms0 == natoms1 &&
619 (g0->grpnr[i] != nullptr || g1->grpnr[i] != nullptr))
621 for (j = 0; j < natoms0; j++)
623 cmp_int(fp, gtypes[i], j, ggrpnr(g0, i, j), ggrpnr(g1, i, j));
627 /* We have compared the names in the groups lists,
628 * so we can skip the grpname list comparison.