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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_top(t_topology *top)
78 init_idef(&top->idef);
79 init_atom(&(top->atoms));
80 init_atomtypes(&(top->atomtypes));
81 init_block(&top->cgs);
82 init_block(&top->mols);
83 init_blocka(&top->excls);
84 open_symtab(&top->symtab);
88 gmx_moltype_t::gmx_moltype_t() :
93 init_t_atoms(&atoms, 0, FALSE);
96 gmx_moltype_t::~gmx_moltype_t()
103 void done_gmx_groups_t(gmx_groups_t *g)
107 for (i = 0; (i < egcNR); i++)
109 if (nullptr != g->grps[i].nm_ind)
111 sfree(g->grps[i].nm_ind);
112 g->grps[i].nm_ind = nullptr;
114 if (nullptr != g->grpnr[i])
117 g->grpnr[i] = nullptr;
120 /* The contents of this array is in symtab, don't free it here */
124 gmx_mtop_t::gmx_mtop_t()
126 init_atomtypes(&atomtypes);
127 init_groups(&groups);
128 open_symtab(&symtab);
131 gmx_mtop_t::~gmx_mtop_t()
133 done_symtab(&symtab);
137 done_atomtypes(&atomtypes);
138 done_gmx_groups_t(&groups);
141 void done_top(t_topology *top)
143 done_idef(&top->idef);
144 done_atom(&(top->atoms));
147 done_atomtypes(&(top->atomtypes));
149 done_symtab(&(top->symtab));
150 done_block(&(top->cgs));
151 done_block(&(top->mols));
152 done_blocka(&(top->excls));
155 void done_top_mtop(t_topology *top, gmx_mtop_t *mtop)
161 done_idef(&top->idef);
162 done_atom(&top->atoms);
163 done_block(&top->cgs);
164 done_blocka(&top->excls);
165 done_block(&top->mols);
166 done_symtab(&top->symtab);
167 open_symtab(&mtop->symtab);
168 done_atomtypes(&(top->atomtypes));
171 // Note that the rest of mtop will be freed by the destructor
175 void init_localtop(gmx_localtop_t *top)
177 init_block(&top->cgs);
178 init_blocka(&top->excls);
179 init_idef(&top->idef);
180 init_atomtypes(&top->atomtypes);
183 void done_localtop(gmx_localtop_t *top)
189 done_idef(&top->idef);
190 done_block(&top->cgs);
191 done_blocka(&top->excls);
192 done_atomtypes(&top->atomtypes);
195 void done_and_sfree_localtop(gmx_localtop_t *top)
201 bool gmx_mtop_has_masses(const gmx_mtop_t *mtop)
207 return mtop->moltype.empty() || mtop->moltype[0].atoms.haveMass;
210 bool gmx_mtop_has_charges(const gmx_mtop_t *mtop)
216 return mtop->moltype.empty() || mtop->moltype[0].atoms.haveCharge;
219 bool gmx_mtop_has_perturbed_charges(const gmx_mtop_t &mtop)
221 for (const gmx_moltype_t &moltype : mtop.moltype)
223 const t_atoms &atoms = moltype.atoms;
224 if (atoms.haveBState)
226 for (int a = 0; a < atoms.nr; a++)
228 if (atoms.atom[a].q != atoms.atom[a].qB)
238 bool gmx_mtop_has_atomtypes(const gmx_mtop_t *mtop)
244 return mtop->moltype.empty() || mtop->moltype[0].atoms.haveType;
247 bool gmx_mtop_has_pdbinfo(const gmx_mtop_t *mtop)
253 return mtop->moltype.empty() || mtop->moltype[0].atoms.havePdbInfo;
256 static void pr_grps(FILE *fp, const char *title, const t_grps grps[], char **grpname[])
260 for (i = 0; (i < egcNR); i++)
262 fprintf(fp, "%s[%-12s] nr=%d, name=[", title, gtypes[i], grps[i].nr);
263 for (j = 0; (j < grps[i].nr); j++)
265 fprintf(fp, " %s", *(grpname[grps[i].nm_ind[j]]));
271 static void pr_groups(FILE *fp, int indent,
272 const gmx_groups_t *groups,
273 gmx_bool bShowNumbers)
277 pr_grps(fp, "grp", groups->grps, groups->grpname);
278 pr_strings(fp, indent, "grpname", groups->grpname, groups->ngrpname, bShowNumbers);
280 pr_indent(fp, indent);
281 fprintf(fp, "groups ");
282 for (g = 0; g < egcNR; g++)
284 printf(" %5.5s", gtypes[g]);
288 pr_indent(fp, indent);
289 fprintf(fp, "allocated ");
291 for (g = 0; g < egcNR; g++)
293 printf(" %5d", groups->ngrpnr[g]);
294 nat_max = std::max(nat_max, groups->ngrpnr[g]);
300 pr_indent(fp, indent);
301 fprintf(fp, "groupnr[%5s] =", "*");
302 for (g = 0; g < egcNR; g++)
304 fprintf(fp, " %3d ", 0);
310 for (i = 0; i < nat_max; i++)
312 pr_indent(fp, indent);
313 fprintf(fp, "groupnr[%5d] =", i);
314 for (g = 0; g < egcNR; g++)
317 groups->grpnr[g] ? groups->grpnr[g][i] : 0);
324 static void pr_moltype(FILE *fp, int indent, const char *title,
325 const gmx_moltype_t *molt, int n,
326 const gmx_ffparams_t *ffparams,
327 gmx_bool bShowNumbers, gmx_bool bShowParameters)
331 indent = pr_title_n(fp, indent, title, n);
332 pr_indent(fp, indent);
333 fprintf(fp, "name=\"%s\"\n", *(molt->name));
334 pr_atoms(fp, indent, "atoms", &(molt->atoms), bShowNumbers);
335 pr_block(fp, indent, "cgs", &molt->cgs, bShowNumbers);
336 pr_blocka(fp, indent, "excls", &molt->excls, bShowNumbers);
337 for (j = 0; (j < F_NRE); j++)
339 pr_ilist(fp, indent, interaction_function[j].longname,
340 ffparams->functype.data(), molt->ilist[j],
341 bShowNumbers, bShowParameters, ffparams->iparams.data());
345 static void pr_molblock(FILE *fp, int indent, const char *title,
346 const gmx_molblock_t *molb, int n,
347 const std::vector<gmx_moltype_t> &molt)
349 indent = pr_title_n(fp, indent, title, n);
350 pr_indent(fp, indent);
351 fprintf(fp, "%-20s = %d \"%s\"\n",
352 "moltype", molb->type, *(molt[molb->type].name));
353 pr_int(fp, indent, "#molecules", molb->nmol);
354 pr_int(fp, indent, "#posres_xA", molb->posres_xA.size());
355 if (!molb->posres_xA.empty())
357 pr_rvecs(fp, indent, "posres_xA", as_rvec_array(molb->posres_xA.data()), molb->posres_xA.size());
359 pr_int(fp, indent, "#posres_xB", molb->posres_xB.size());
360 if (!molb->posres_xB.empty())
362 pr_rvecs(fp, indent, "posres_xB", as_rvec_array(molb->posres_xB.data()), molb->posres_xB.size());
366 void pr_mtop(FILE *fp, int indent, const char *title, const gmx_mtop_t *mtop,
367 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->molblock.size());
376 for (size_t mb = 0; mb < mtop->molblock.size(); 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 (int j = 0; j < F_NRE; j++)
386 pr_ilist(fp, indent, interaction_function[j].longname,
387 mtop->ffparams.functype.data(),
388 (*mtop->intermolecular_ilist)[j],
389 bShowNumbers, bShowParameters, mtop->ffparams.iparams.data());
392 pr_ffparams(fp, indent, "ffparams", &(mtop->ffparams), bShowNumbers);
393 pr_atomtypes(fp, indent, "atomtypes", &(mtop->atomtypes), bShowNumbers);
394 for (size_t mt = 0; mt < mtop->moltype.size(); 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 int cmap1_ngrid = (cmap1 ? cmap1->cmapdata.size() : 0);
502 int cmap2_ngrid = (cmap2 ? cmap2->cmapdata.size() : 0);
504 cmp_int(fp, "cmap ngrid", -1, cmap1_ngrid, cmap2_ngrid);
506 if (cmap1 == nullptr || cmap2 == nullptr)
511 cmp_int(fp, "cmap grid_spacing", -1, cmap1->grid_spacing, cmap2->grid_spacing);
512 if (cmap1->cmapdata.size() == cmap2->cmapdata.size() &&
513 cmap1->grid_spacing == cmap2->grid_spacing)
515 for (size_t g = 0; g < cmap1->cmapdata.size(); g++)
519 fprintf(fp, "comparing cmap %zu\n", g);
521 for (i = 0; i < 4*cmap1->grid_spacing*cmap1->grid_spacing; i++)
523 cmp_real(fp, "", i, cmap1->cmapdata[g].cmap[i], cmap2->cmapdata[g].cmap[i], ftol, abstol);
529 static void cmp_idef(FILE *fp, const t_idef *id1, const t_idef *id2, real ftol, real abstol)
532 char buf1[64], buf2[64];
534 fprintf(fp, "comparing idef\n");
537 cmp_int(fp, "idef->ntypes", -1, id1->ntypes, id2->ntypes);
538 cmp_int(fp, "idef->atnr", -1, id1->atnr, id2->atnr);
539 for (i = 0; (i < std::min(id1->ntypes, id2->ntypes)); i++)
541 sprintf(buf1, "idef->functype[%d]", i);
542 sprintf(buf2, "idef->iparam[%d]", i);
543 cmp_int(fp, buf1, i, static_cast<int>(id1->functype[i]), static_cast<int>(id2->functype[i]));
544 cmp_iparm(fp, buf2, id1->functype[i],
545 id1->iparams[i], id2->iparams[i], ftol, abstol);
547 cmp_real(fp, "fudgeQQ", -1, id1->fudgeQQ, id2->fudgeQQ, ftol, abstol);
548 cmp_cmap(fp, id1->cmap_grid, id2->cmap_grid, ftol, abstol);
549 for (i = 0; (i < F_NRE); i++)
551 cmp_ilist(fp, i, &(id1->il[i]), &(id2->il[i]));
556 for (i = 0; (i < id1->ntypes); i++)
558 cmp_iparm_AB(fp, "idef->iparam", id1->functype[i], id1->iparams[i], ftol, abstol);
563 static void cmp_block(FILE *fp, const t_block *b1, const t_block *b2, const char *s)
567 fprintf(fp, "comparing block %s\n", s);
568 sprintf(buf, "%s.nr", s);
569 cmp_int(fp, buf, -1, b1->nr, b2->nr);
572 static void cmp_blocka(FILE *fp, const t_blocka *b1, const t_blocka *b2, const char *s)
576 fprintf(fp, "comparing blocka %s\n", s);
577 sprintf(buf, "%s.nr", s);
578 cmp_int(fp, buf, -1, b1->nr, b2->nr);
579 sprintf(buf, "%s.nra", s);
580 cmp_int(fp, buf, -1, b1->nra, b2->nra);
583 void cmp_top(FILE *fp, const t_topology *t1, const t_topology *t2, real ftol, real abstol)
585 fprintf(fp, "comparing top\n");
588 cmp_idef(fp, &(t1->idef), &(t2->idef), ftol, abstol);
589 cmp_atoms(fp, &(t1->atoms), &(t2->atoms), ftol, abstol);
590 cmp_block(fp, &t1->cgs, &t2->cgs, "cgs");
591 cmp_block(fp, &t1->mols, &t2->mols, "mols");
592 cmp_bool(fp, "bIntermolecularInteractions", -1, t1->bIntermolecularInteractions, t2->bIntermolecularInteractions);
593 cmp_blocka(fp, &t1->excls, &t2->excls, "excls");
597 cmp_idef(fp, &(t1->idef), nullptr, ftol, abstol);
598 cmp_atoms(fp, &(t1->atoms), nullptr, ftol, abstol);
602 void cmp_groups(FILE *fp, const gmx_groups_t *g0, const gmx_groups_t *g1,
603 int natoms0, int natoms1)
607 fprintf(fp, "comparing groups\n");
609 for (int i = 0; i < egcNR; i++)
611 sprintf(buf, "grps[%d].nr", i);
612 cmp_int(fp, buf, -1, g0->grps[i].nr, g1->grps[i].nr);
613 if (g0->grps[i].nr == g1->grps[i].nr)
615 for (int j = 0; j < g0->grps[i].nr; j++)
617 sprintf(buf, "grps[%d].name[%d]", i, j);
619 *g0->grpname[g0->grps[i].nm_ind[j]],
620 *g1->grpname[g1->grps[i].nm_ind[j]]);
623 cmp_int(fp, "ngrpnr", i, g0->ngrpnr[i], g1->ngrpnr[i]);
624 if (g0->ngrpnr[i] == g1->ngrpnr[i] && natoms0 == natoms1 &&
625 (g0->grpnr[i] != nullptr || g1->grpnr[i] != nullptr))
627 for (int j = 0; j < natoms0; j++)
629 cmp_int(fp, gtypes[i], j, getGroupType(g0, i, j), getGroupType(g1, i, j));
633 /* We have compared the names in the groups lists,
634 * so we can skip the grpname list comparison.
638 int getGroupType(const gmx_groups_t *group, int type, int atom)
640 return (group->grpnr[type] ? group->grpnr[type][atom] : 0);