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47 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
48 #include "gromacs/gmxpreprocess/grompp_impl.h"
49 #include "gromacs/gmxpreprocess/notset.h"
50 #include "gromacs/gmxpreprocess/topdirs.h"
51 #include "gromacs/topology/block.h"
52 #include "gromacs/topology/ifunc.h"
53 #include "gromacs/topology/symtab.h"
54 #include "gromacs/utility/fatalerror.h"
55 #include "gromacs/utility/gmxassert.h"
56 #include "gromacs/utility/smalloc.h"
60 void set_p_string(t_param *p, const char *s)
64 if (strlen(s) < sizeof(p->s)-1)
66 strncpy(p->s, s, sizeof(p->s));
70 gmx_fatal(FARGS, "Increase MAXSLEN in the grompp code to at least %zu,"
71 " or shorten your definition of bonds like %s to at most %d",
72 strlen(s)+1, s, MAXSLEN-1);
81 void pr_alloc (int extra, InteractionTypeParameters *pr)
85 /* get new space for arrays */
88 gmx_fatal(FARGS, "Trying to make array smaller.\n");
94 GMX_ASSERT(pr->nr != 0 || pr->param == nullptr, "Invalid InteractionTypeParameters object");
95 if (pr->nr+extra > pr->maxnr)
97 pr->maxnr = std::max(static_cast<int>(1.2*pr->maxnr), pr->maxnr + extra);
98 srenew(pr->param, pr->maxnr);
99 for (i = pr->nr; (i < pr->maxnr); i++)
101 for (j = 0; (j < MAXATOMLIST); j++)
103 pr->param[i].a[j] = 0;
105 for (j = 0; (j < MAXFORCEPARAM); j++)
107 pr->param[i].c[j] = 0;
109 set_p_string(&(pr->param[i]), "");
114 void init_plist(gmx::ArrayRef<InteractionTypeParameters> plist)
118 for (i = 0; (i < F_NRE); i++)
122 plist[i].param = nullptr;
126 void done_plist(gmx::ArrayRef<InteractionTypeParameters> plist)
128 for (int i = 0; i < F_NRE; i++)
130 sfree(plist[i].param);
134 void cp_param(t_param *dest, const t_param *src)
138 for (j = 0; (j < MAXATOMLIST); j++)
140 dest->a[j] = src->a[j];
142 for (j = 0; (j < MAXFORCEPARAM); j++)
144 dest->c[j] = src->c[j];
146 strncpy(dest->s, src->s, sizeof(dest->s));
149 void add_param_to_list(InteractionTypeParameters *list, t_param *b)
151 /* allocate one position extra */
154 /* fill the arrays */
155 for (int j = 0; (j < MAXFORCEPARAM); j++)
157 list->param[list->nr].c[j] = b->c[j];
159 for (int j = 0; (j < MAXATOMLIST); j++)
161 list->param[list->nr].a[j] = b->a[j];
163 memset(list->param[list->nr].s, 0, sizeof(list->param[list->nr].s));
168 /* PRINTING STRUCTURES */
170 static void print_bt(FILE *out, Directive d, PreprocessingAtomTypes *at,
171 int ftype, int fsubtype, gmx::ArrayRef<const InteractionTypeParameters> plist,
174 /* This dihp is a DIRTY patch because the dih-types do not use
175 * all four atoms to determine the type.
177 const int dihp[2][2] = { { 1, 2 }, { 0, 3 } };
179 bool bDih = false, bSwapParity;
181 const InteractionTypeParameters *bt = &(plist[ftype]);
209 case F_CROSS_BOND_ANGLES:
212 case F_CROSS_BOND_BONDS:
262 fprintf(out, "[ %s ]\n", dir2str(d));
266 fprintf (out, "%3s %4s", "ai", "aj");
267 for (int j = 2; (j < nral); j++)
269 fprintf (out, " %3c%c", 'a', 'i'+j);
274 for (int j = 0; (j < 2); j++)
276 fprintf (out, "%3c%c", 'a', 'i'+dihp[f][j]);
280 fprintf (out, " funct");
281 for (int j = 0; (j < nrfp); j++)
283 fprintf (out, " %12c%1d", 'c', j);
287 /* print bondtypes */
288 for (int i = 0; (i < bt->nr); i++)
290 bSwapParity = (bt->param[i].c0() == NOTSET) && (bt->param[i].c1() == -1);
293 for (int j = 0; (j < nral); j++)
295 fprintf (out, "%5s ", at->atomNameFromAtomType(bt->param[i].a[j]));
300 for (int j = 0; (j < 2); j++)
302 fprintf (out, "%5s ", at->atomNameFromAtomType(bt->param[i].a[dihp[f][j]]));
305 fprintf (out, "%5d ", bSwapParity ? -f-1 : f+1);
307 if (bt->param[i].s[0])
309 fprintf(out, " %s", bt->param[i].s);
313 for (int j = 0; (j < nrfp && (bt->param[i].c[j] != NOTSET)); j++)
315 fprintf (out, "%13.6e ", bt->param[i].c[j]);
325 void print_blocka(FILE *out, const char *szName,
326 const char *szIndex, const char *szA,
331 fprintf (out, "; %s\n", szName);
332 fprintf (out, "; %4s %s\n", szIndex, szA);
333 for (i = 0; (i < block->nr); i++)
335 for (i = 0; (i < block->nr); i++)
337 fprintf (out, "%6d", i+1);
338 for (j = block->index[i]; (j < (block->index[i+1])); j++)
340 fprintf (out, "%5d", block->a[j]+1);
348 void print_excl(FILE *out, int natoms, t_excls excls[])
355 for (i = 0; i < natoms && !have_excl; i++)
357 have_excl = (excls[i].nr > 0);
362 fprintf (out, "[ %s ]\n", dir2str(Directive::d_exclusions));
363 fprintf (out, "; %4s %s\n", "i", "excluded from i");
364 for (i = 0; i < natoms; i++)
368 fprintf (out, "%6d ", i+1);
369 for (j = 0; j < excls[i].nr; j++)
371 fprintf (out, " %5d", excls[i].e[j]+1);
381 static double get_residue_charge(const t_atoms *atoms, int at)
386 ri = atoms->atom[at].resind;
388 while (at < atoms->nr && atoms->atom[at].resind == ri)
390 q += atoms->atom[at].q;
397 void print_atoms(FILE *out, PreprocessingAtomTypes *atype, t_atoms *at, int *cgnr,
403 const char *tpnmA, *tpnmB;
406 as = dir2str(Directive::d_atoms);
407 fprintf(out, "[ %s ]\n", as);
408 fprintf(out, "; %4s %10s %6s %7s%6s %6s %10s %10s %6s %10s %10s\n",
409 "nr", "type", "resnr", "residue", "atom", "cgnr", "charge", "mass", "typeB", "chargeB", "massB");
415 /* if the information is present... */
416 for (i = 0; (i < at->nr); i++)
418 ri = at->atom[i].resind;
419 if ((i == 0 || ri != at->atom[i-1].resind) &&
420 at->resinfo[ri].rtp != nullptr)
422 qres = get_residue_charge(at, i);
423 fprintf(out, "; residue %3d %-3s rtp %-4s q ",
425 *at->resinfo[ri].name,
426 *at->resinfo[ri].rtp);
427 if (fabs(qres) < 0.001)
429 fprintf(out, " %s", "0.0");
433 fprintf(out, "%+3.1f", qres);
437 tpA = at->atom[i].type;
438 if ((tpnmA = atype->atomNameFromAtomType(tpA)) == nullptr)
440 gmx_fatal(FARGS, "tpA = %d, i= %d in print_atoms", tpA, i);
443 /* This is true by construction, but static analysers don't know */
444 GMX_ASSERT(!bRTPresname || at->resinfo[at->atom[i].resind].rtp, "-rtpres did not have residue name available");
445 fprintf(out, "%6d %10s %6d%c %5s %6s %6d %10g %10g",
450 *(at->resinfo[at->atom[i].resind].rtp) :
451 *(at->resinfo[at->atom[i].resind].name),
452 *(at->atomname[i]), cgnr[i],
453 at->atom[i].q, at->atom[i].m);
454 if (PERTURBED(at->atom[i]))
456 tpB = at->atom[i].typeB;
457 if ((tpnmB = atype->atomNameFromAtomType(tpB)) == nullptr)
459 gmx_fatal(FARGS, "tpB = %d, i= %d in print_atoms", tpB, i);
461 fprintf(out, " %6s %10g %10g",
462 tpnmB, at->atom[i].qB, at->atom[i].mB);
464 // Accumulate the total charge to help troubleshoot issues.
465 qtot += static_cast<double>(at->atom[i].q);
466 // Round it to zero if it is close to zero, because
467 // printing -9.34e-5 confuses users.
468 if (fabs(qtot) < 0.0001)
472 // Write the total charge for the last atom of the system
473 // and/or residue, because generally that's where it is
474 // expected to be an integer.
475 if (i == at->nr-1 || ri != at->atom[i+1].resind)
477 fprintf(out, " ; qtot %.4g\n", qtot);
489 void print_bondeds(FILE *out, int natoms, Directive d,
490 int ftype, int fsubtype, gmx::ArrayRef<const InteractionTypeParameters> plist)
496 PreprocessingAtomTypes atype;
500 for (int i = 0; (i < natoms); i++)
503 sprintf(buf, "%4d", (i+1));
504 atype.addType(&stab, *a, buf, param, 0, 0);
506 print_bt(out, d, &atype, ftype, fsubtype, plist, TRUE);