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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/gmxassert.h"
52 #include "gromacs/utility/smalloc.h"
53 #include "gromacs/utility/strconvert.h"
54 #include "gromacs/utility/txtdump.h"
56 const char *gtypes[egcNR+1] = {
57 "T-Coupling", "Energy Mon.", "Acceleration", "Freeze",
58 "User1", "User2", "VCM", "Compressed X", "Or. Res. Fit", "QMMM", nullptr
61 static void init_groups(gmx_groups_t *groups)
64 groups->grpname = nullptr;
65 for (int g = 0; g < egcNR; g++)
67 groups->grps[g].nr = 0;
68 groups->grps[g].nm_ind = nullptr;
69 groups->ngrpnr[g] = 0;
70 groups->grpnr[g] = nullptr;
75 void init_mtop(gmx_mtop_t *mtop)
79 // TODO: Move to ffparams when that is converted to C++
80 mtop->ffparams.functype.clear();
81 mtop->ffparams.iparams.clear();
82 mtop->ffparams.cmap_grid.grid_spacing = 0;
83 mtop->ffparams.cmap_grid.cmapdata.clear();
85 mtop->moltype.clear();
86 mtop->molblock.clear();
87 mtop->bIntermolecularInteractions = FALSE;
88 mtop->intermolecular_ilist = nullptr;
91 mtop->maxres_renum = 0;
93 init_atomtypes(&mtop->atomtypes);
94 init_groups(&mtop->groups);
95 open_symtab(&mtop->symtab);
98 void init_top(t_topology *top)
101 init_idef(&top->idef);
102 init_atom(&(top->atoms));
103 init_atomtypes(&(top->atomtypes));
104 init_block(&top->cgs);
105 init_block(&top->mols);
106 init_blocka(&top->excls);
107 open_symtab(&top->symtab);
111 gmx_moltype_t::gmx_moltype_t() :
116 init_t_atoms(&atoms, 0, FALSE);
119 gmx_moltype_t::~gmx_moltype_t()
126 void done_gmx_groups_t(gmx_groups_t *g)
130 for (i = 0; (i < egcNR); i++)
132 if (nullptr != g->grps[i].nm_ind)
134 sfree(g->grps[i].nm_ind);
135 g->grps[i].nm_ind = nullptr;
137 if (nullptr != g->grpnr[i])
140 g->grpnr[i] = nullptr;
143 /* The contents of this array is in symtab, don't free it here */
147 gmx_mtop_t::gmx_mtop_t()
152 gmx_mtop_t::~gmx_mtop_t()
154 done_symtab(&symtab);
158 done_atomtypes(&atomtypes);
159 done_gmx_groups_t(&groups);
162 void done_top(t_topology *top)
164 done_idef(&top->idef);
165 done_atom(&(top->atoms));
168 done_atomtypes(&(top->atomtypes));
170 done_symtab(&(top->symtab));
171 done_block(&(top->cgs));
172 done_block(&(top->mols));
173 done_blocka(&(top->excls));
176 void done_top_mtop(t_topology *top, gmx_mtop_t *mtop)
182 done_idef(&top->idef);
183 done_atom(&top->atoms);
184 done_block(&top->cgs);
185 done_blocka(&top->excls);
186 done_block(&top->mols);
187 done_symtab(&top->symtab);
188 open_symtab(&mtop->symtab);
189 done_atomtypes(&(top->atomtypes));
192 // Note that the rest of mtop will be freed by the destructor
196 void init_localtop(gmx_localtop_t *top)
198 init_block(&top->cgs);
199 init_blocka(&top->excls);
200 init_idef(&top->idef);
201 init_atomtypes(&top->atomtypes);
204 void done_localtop(gmx_localtop_t *top)
210 done_idef(&top->idef);
211 done_block(&top->cgs);
212 done_blocka(&top->excls);
213 done_atomtypes(&top->atomtypes);
216 void done_and_sfree_localtop(gmx_localtop_t *top)
222 bool gmx_mtop_has_masses(const gmx_mtop_t *mtop)
228 return mtop->moltype.empty() || mtop->moltype[0].atoms.haveMass;
231 bool gmx_mtop_has_charges(const gmx_mtop_t *mtop)
237 return mtop->moltype.empty() || mtop->moltype[0].atoms.haveCharge;
240 bool gmx_mtop_has_perturbed_charges(const gmx_mtop_t &mtop)
242 for (const gmx_moltype_t &moltype : mtop.moltype)
244 const t_atoms &atoms = moltype.atoms;
245 if (atoms.haveBState)
247 for (int a = 0; a < atoms.nr; a++)
249 if (atoms.atom[a].q != atoms.atom[a].qB)
259 bool gmx_mtop_has_atomtypes(const gmx_mtop_t *mtop)
265 return mtop->moltype.empty() || mtop->moltype[0].atoms.haveType;
268 bool gmx_mtop_has_pdbinfo(const gmx_mtop_t *mtop)
274 return mtop->moltype.empty() || mtop->moltype[0].atoms.havePdbInfo;
277 static void pr_grps(FILE *fp, const char *title, const t_grps grps[], char **grpname[])
281 for (i = 0; (i < egcNR); i++)
283 fprintf(fp, "%s[%-12s] nr=%d, name=[", title, gtypes[i], grps[i].nr);
284 for (j = 0; (j < grps[i].nr); j++)
286 fprintf(fp, " %s", *(grpname[grps[i].nm_ind[j]]));
292 static void pr_groups(FILE *fp, int indent,
293 const gmx_groups_t *groups,
294 gmx_bool bShowNumbers)
298 pr_grps(fp, "grp", groups->grps, groups->grpname);
299 pr_strings(fp, indent, "grpname", groups->grpname, groups->ngrpname, bShowNumbers);
301 pr_indent(fp, indent);
302 fprintf(fp, "groups ");
303 for (g = 0; g < egcNR; g++)
305 printf(" %5.5s", gtypes[g]);
309 pr_indent(fp, indent);
310 fprintf(fp, "allocated ");
312 for (g = 0; g < egcNR; g++)
314 printf(" %5d", groups->ngrpnr[g]);
315 nat_max = std::max(nat_max, groups->ngrpnr[g]);
321 pr_indent(fp, indent);
322 fprintf(fp, "groupnr[%5s] =", "*");
323 for (g = 0; g < egcNR; g++)
325 fprintf(fp, " %3d ", 0);
331 for (i = 0; i < nat_max; i++)
333 pr_indent(fp, indent);
334 fprintf(fp, "groupnr[%5d] =", i);
335 for (g = 0; g < egcNR; g++)
338 groups->grpnr[g] ? groups->grpnr[g][i] : 0);
345 static void pr_moltype(FILE *fp, int indent, const char *title,
346 const gmx_moltype_t *molt, int n,
347 const gmx_ffparams_t *ffparams,
348 gmx_bool bShowNumbers, gmx_bool bShowParameters)
352 indent = pr_title_n(fp, indent, title, n);
353 pr_indent(fp, indent);
354 fprintf(fp, "name=\"%s\"\n", *(molt->name));
355 pr_atoms(fp, indent, "atoms", &(molt->atoms), bShowNumbers);
356 pr_block(fp, indent, "cgs", &molt->cgs, bShowNumbers);
357 pr_blocka(fp, indent, "excls", &molt->excls, bShowNumbers);
358 for (j = 0; (j < F_NRE); j++)
360 pr_ilist(fp, indent, interaction_function[j].longname,
361 ffparams->functype.data(), molt->ilist[j],
362 bShowNumbers, bShowParameters, ffparams->iparams.data());
366 static void pr_molblock(FILE *fp, int indent, const char *title,
367 const gmx_molblock_t *molb, int n,
368 const std::vector<gmx_moltype_t> &molt)
370 indent = pr_title_n(fp, indent, title, n);
371 pr_indent(fp, indent);
372 fprintf(fp, "%-20s = %d \"%s\"\n",
373 "moltype", molb->type, *(molt[molb->type].name));
374 pr_int(fp, indent, "#molecules", molb->nmol);
375 pr_int(fp, indent, "#posres_xA", molb->posres_xA.size());
376 if (!molb->posres_xA.empty())
378 pr_rvecs(fp, indent, "posres_xA", as_rvec_array(molb->posres_xA.data()), molb->posres_xA.size());
380 pr_int(fp, indent, "#posres_xB", molb->posres_xB.size());
381 if (!molb->posres_xB.empty())
383 pr_rvecs(fp, indent, "posres_xB", as_rvec_array(molb->posres_xB.data()), molb->posres_xB.size());
387 void pr_mtop(FILE *fp, int indent, const char *title, const gmx_mtop_t *mtop,
388 gmx_bool bShowNumbers, gmx_bool bShowParameters)
390 if (available(fp, mtop, indent, title))
392 indent = pr_title(fp, indent, title);
393 pr_indent(fp, indent);
394 fprintf(fp, "name=\"%s\"\n", *(mtop->name));
395 pr_int(fp, indent, "#atoms", mtop->natoms);
396 pr_int(fp, indent, "#molblock", mtop->molblock.size());
397 for (size_t mb = 0; mb < mtop->molblock.size(); mb++)
399 pr_molblock(fp, indent, "molblock", &mtop->molblock[mb], mb, mtop->moltype);
401 pr_str(fp, indent, "bIntermolecularInteractions",
402 gmx::boolToString(mtop->bIntermolecularInteractions));
403 if (mtop->bIntermolecularInteractions)
405 for (int j = 0; j < F_NRE; j++)
407 pr_ilist(fp, indent, interaction_function[j].longname,
408 mtop->ffparams.functype.data(),
409 (*mtop->intermolecular_ilist)[j],
410 bShowNumbers, bShowParameters, mtop->ffparams.iparams.data());
413 pr_ffparams(fp, indent, "ffparams", &(mtop->ffparams), bShowNumbers);
414 pr_atomtypes(fp, indent, "atomtypes", &(mtop->atomtypes), bShowNumbers);
415 for (size_t mt = 0; mt < mtop->moltype.size(); mt++)
417 pr_moltype(fp, indent, "moltype", &mtop->moltype[mt], mt,
418 &mtop->ffparams, bShowNumbers, bShowParameters);
420 pr_groups(fp, indent, &mtop->groups, bShowNumbers);
424 void pr_top(FILE *fp, int indent, const char *title, const t_topology *top,
425 gmx_bool bShowNumbers, gmx_bool bShowParameters)
427 if (available(fp, top, indent, title))
429 indent = pr_title(fp, indent, title);
430 pr_indent(fp, indent);
431 fprintf(fp, "name=\"%s\"\n", *(top->name));
432 pr_atoms(fp, indent, "atoms", &(top->atoms), bShowNumbers);
433 pr_atomtypes(fp, indent, "atomtypes", &(top->atomtypes), bShowNumbers);
434 pr_block(fp, indent, "cgs", &top->cgs, bShowNumbers);
435 pr_block(fp, indent, "mols", &top->mols, bShowNumbers);
436 pr_str(fp, indent, "bIntermolecularInteractions",
437 gmx::boolToString(top->bIntermolecularInteractions));
438 pr_blocka(fp, indent, "excls", &top->excls, bShowNumbers);
439 pr_idef(fp, indent, "idef", &top->idef, bShowNumbers, bShowParameters);
443 static void cmp_ilist(FILE *fp, int ftype, const t_ilist *il1, const t_ilist *il2)
448 fprintf(fp, "comparing ilist %s\n", interaction_function[ftype].name);
449 sprintf(buf, "%s->nr", interaction_function[ftype].name);
450 cmp_int(fp, buf, -1, il1->nr, il2->nr);
451 sprintf(buf, "%s->iatoms", interaction_function[ftype].name);
452 if (((il1->nr > 0) && (!il1->iatoms)) ||
453 ((il2->nr > 0) && (!il2->iatoms)) ||
454 ((il1->nr != il2->nr)))
456 fprintf(fp, "Comparing radically different topologies - %s is different\n",
461 for (i = 0; (i < il1->nr); i++)
463 cmp_int(fp, buf, i, il1->iatoms[i], il2->iatoms[i]);
468 static void cmp_iparm(FILE *fp, const char *s, t_functype ft,
469 const t_iparams &ip1, const t_iparams &ip2, real ftol, real abstol)
475 for (i = 0; i < MAXFORCEPARAM && !bDiff; i++)
477 bDiff = !equal_real(ip1.generic.buf[i], ip2.generic.buf[i], ftol, abstol);
481 fprintf(fp, "%s1: ", s);
482 pr_iparams(fp, ft, &ip1);
483 fprintf(fp, "%s2: ", s);
484 pr_iparams(fp, ft, &ip2);
488 static void cmp_iparm_AB(FILE *fp, const char *s, t_functype ft,
489 const t_iparams &ip1, real ftol, real abstol)
491 int nrfpA, nrfpB, p0, i;
494 /* Normally the first parameter is perturbable */
496 nrfpA = interaction_function[ft].nrfpA;
497 nrfpB = interaction_function[ft].nrfpB;
502 else if (interaction_function[ft].flags & IF_TABULATED)
504 /* For tabulated interactions only the second parameter is perturbable */
509 for (i = 0; i < nrfpB && !bDiff; i++)
511 bDiff = !equal_real(ip1.generic.buf[p0+i], ip1.generic.buf[nrfpA+i], ftol, abstol);
515 fprintf(fp, "%s: ", s);
516 pr_iparams(fp, ft, &ip1);
520 static void cmp_cmap(FILE *fp, const gmx_cmap_t *cmap1, const gmx_cmap_t *cmap2, real ftol, real abstol)
522 int cmap1_ngrid = (cmap1 ? cmap1->cmapdata.size() : 0);
523 int cmap2_ngrid = (cmap2 ? cmap2->cmapdata.size() : 0);
525 cmp_int(fp, "cmap ngrid", -1, cmap1_ngrid, cmap2_ngrid);
527 if (cmap1 == nullptr || cmap2 == nullptr)
532 cmp_int(fp, "cmap grid_spacing", -1, cmap1->grid_spacing, cmap2->grid_spacing);
533 if (cmap1->cmapdata.size() == cmap2->cmapdata.size() &&
534 cmap1->grid_spacing == cmap2->grid_spacing)
536 for (size_t g = 0; g < cmap1->cmapdata.size(); g++)
540 fprintf(fp, "comparing cmap %zu\n", g);
542 for (i = 0; i < 4*cmap1->grid_spacing*cmap1->grid_spacing; i++)
544 cmp_real(fp, "", i, cmap1->cmapdata[g].cmap[i], cmap2->cmapdata[g].cmap[i], ftol, abstol);
550 static void cmp_idef(FILE *fp, const t_idef *id1, const t_idef *id2, real ftol, real abstol)
553 char buf1[64], buf2[64];
555 fprintf(fp, "comparing idef\n");
558 cmp_int(fp, "idef->ntypes", -1, id1->ntypes, id2->ntypes);
559 cmp_int(fp, "idef->atnr", -1, id1->atnr, id2->atnr);
560 for (i = 0; (i < std::min(id1->ntypes, id2->ntypes)); i++)
562 sprintf(buf1, "idef->functype[%d]", i);
563 sprintf(buf2, "idef->iparam[%d]", i);
564 cmp_int(fp, buf1, i, static_cast<int>(id1->functype[i]), static_cast<int>(id2->functype[i]));
565 cmp_iparm(fp, buf2, id1->functype[i],
566 id1->iparams[i], id2->iparams[i], ftol, abstol);
568 cmp_real(fp, "fudgeQQ", -1, id1->fudgeQQ, id2->fudgeQQ, ftol, abstol);
569 cmp_cmap(fp, id1->cmap_grid, id2->cmap_grid, ftol, abstol);
570 for (i = 0; (i < F_NRE); i++)
572 cmp_ilist(fp, i, &(id1->il[i]), &(id2->il[i]));
577 for (i = 0; (i < id1->ntypes); i++)
579 cmp_iparm_AB(fp, "idef->iparam", id1->functype[i], id1->iparams[i], ftol, abstol);
584 static void cmp_block(FILE *fp, const t_block *b1, const t_block *b2, const char *s)
588 fprintf(fp, "comparing block %s\n", s);
589 sprintf(buf, "%s.nr", s);
590 cmp_int(fp, buf, -1, b1->nr, b2->nr);
593 static void cmp_blocka(FILE *fp, const t_blocka *b1, const t_blocka *b2, const char *s)
597 fprintf(fp, "comparing blocka %s\n", s);
598 sprintf(buf, "%s.nr", s);
599 cmp_int(fp, buf, -1, b1->nr, b2->nr);
600 sprintf(buf, "%s.nra", s);
601 cmp_int(fp, buf, -1, b1->nra, b2->nra);
604 void cmp_top(FILE *fp, const t_topology *t1, const t_topology *t2, real ftol, real abstol)
606 fprintf(fp, "comparing top\n");
609 cmp_idef(fp, &(t1->idef), &(t2->idef), ftol, abstol);
610 cmp_atoms(fp, &(t1->atoms), &(t2->atoms), ftol, abstol);
611 cmp_block(fp, &t1->cgs, &t2->cgs, "cgs");
612 cmp_block(fp, &t1->mols, &t2->mols, "mols");
613 cmp_bool(fp, "bIntermolecularInteractions", -1, t1->bIntermolecularInteractions, t2->bIntermolecularInteractions);
614 cmp_blocka(fp, &t1->excls, &t2->excls, "excls");
618 cmp_idef(fp, &(t1->idef), nullptr, ftol, abstol);
619 cmp_atoms(fp, &(t1->atoms), nullptr, ftol, abstol);
623 void cmp_groups(FILE *fp, const gmx_groups_t *g0, const gmx_groups_t *g1,
624 int natoms0, int natoms1)
628 fprintf(fp, "comparing groups\n");
630 for (int i = 0; i < egcNR; i++)
632 sprintf(buf, "grps[%d].nr", i);
633 cmp_int(fp, buf, -1, g0->grps[i].nr, g1->grps[i].nr);
634 if (g0->grps[i].nr == g1->grps[i].nr)
636 for (int j = 0; j < g0->grps[i].nr; j++)
638 sprintf(buf, "grps[%d].name[%d]", i, j);
640 *g0->grpname[g0->grps[i].nm_ind[j]],
641 *g1->grpname[g1->grps[i].nm_ind[j]]);
644 cmp_int(fp, "ngrpnr", i, g0->ngrpnr[i], g1->ngrpnr[i]);
645 if (g0->ngrpnr[i] == g1->ngrpnr[i] && natoms0 == natoms1 &&
646 (g0->grpnr[i] != nullptr || g1->grpnr[i] != nullptr))
648 for (int j = 0; j < natoms0; j++)
650 cmp_int(fp, gtypes[i], j, getGroupType(g0, i, j), getGroupType(g1, i, j));
654 /* We have compared the names in the groups lists,
655 * so we can skip the grpname list comparison.
659 int getGroupType(const gmx_groups_t *group, int type, int atom)
661 return (group->grpnr[type] ? group->grpnr[type][atom] : 0);