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44 #include "gromacs/utility/smalloc.h"
50 #include "gromacs/utility/fatalerror.h"
52 #include "gpp_atomtype.h"
54 typedef struct gpp_atomtype {
55 int nr; /* The number of atomtypes */
56 t_atom *atom; /* Array of atoms */
57 char ***atomname; /* Names of the atomtypes */
58 t_param *nb; /* Nonbonded force default params */
59 int *bondatomtype; /* The bond_atomtype for each atomtype */
60 real *radius; /* Radius for GBSA stuff */
61 real *vol; /* Effective volume for GBSA */
62 real *surftens; /* Surface tension with water, for GBSA */
63 real *gb_radius; /* Radius for Still model */
64 real *S_hct; /* Overlap factor for HCT model */
65 int *atomnumber; /* Atomic number, used for QM/MM */
68 int get_atomtype_type(const char *str, gpp_atomtype_t ga)
72 /* Atom types are always case sensitive */
73 for (i = 0; (i < ga->nr); i++)
75 if (strcmp(str, *(ga->atomname[i])) == 0)
84 int get_atomtype_ntypes(gpp_atomtype_t ga)
89 char *get_atomtype_name(int nt, gpp_atomtype_t ga)
91 if ((nt < 0) || (nt >= ga->nr))
96 return *(ga->atomname[nt]);
99 real get_atomtype_massA(int nt, gpp_atomtype_t ga)
101 if ((nt < 0) || (nt >= ga->nr))
106 return ga->atom[nt].m;
109 real get_atomtype_massB(int nt, gpp_atomtype_t ga)
111 if ((nt < 0) || (nt >= ga->nr))
116 return ga->atom[nt].mB;
119 real get_atomtype_qA(int nt, gpp_atomtype_t ga)
121 if ((nt < 0) || (nt >= ga->nr))
126 return ga->atom[nt].q;
129 real get_atomtype_qB(int nt, gpp_atomtype_t ga)
131 if ((nt < 0) || (nt >= ga->nr))
136 return ga->atom[nt].qB;
139 int get_atomtype_ptype(int nt, gpp_atomtype_t ga)
141 if ((nt < 0) || (nt >= ga->nr))
146 return ga->atom[nt].ptype;
149 int get_atomtype_batype(int nt, gpp_atomtype_t ga)
151 if ((nt < 0) || (nt >= ga->nr))
156 return ga->bondatomtype[nt];
159 int get_atomtype_atomnumber(int nt, gpp_atomtype_t ga)
161 if ((nt < 0) || (nt >= ga->nr))
166 return ga->atomnumber[nt];
169 real get_atomtype_radius(int nt, gpp_atomtype_t ga)
171 if ((nt < 0) || (nt >= ga->nr))
176 return ga->radius[nt];
179 real get_atomtype_vol(int nt, gpp_atomtype_t ga)
181 if ((nt < 0) || (nt >= ga->nr))
189 real get_atomtype_surftens(int nt, gpp_atomtype_t ga)
191 if ((nt < 0) || (nt >= ga->nr))
196 return ga->surftens[nt];
199 real get_atomtype_gb_radius(int nt, gpp_atomtype_t ga)
201 if ((nt < 0) || (nt >= ga->nr))
206 return ga->gb_radius[nt];
209 real get_atomtype_S_hct(int nt, gpp_atomtype_t ga)
211 if ((nt < 0) || (nt >= ga->nr))
216 return ga->S_hct[nt];
219 real get_atomtype_nbparam(int nt, int param, gpp_atomtype_t ga)
221 if ((nt < 0) || (nt >= ga->nr))
225 if ((param < 0) || (param >= MAXFORCEPARAM))
229 return ga->nb[nt].c[param];
232 gpp_atomtype_t init_atomtype(void)
242 ga->bondatomtype = NULL;
246 ga->atomnumber = NULL;
247 ga->gb_radius = NULL;
254 set_atomtype_gbparam(gpp_atomtype_t ga, int i,
255 real radius, real vol, real surftens,
256 real gb_radius, real S_hct)
258 if ( (i < 0) || (i >= ga->nr))
263 ga->radius[i] = radius;
265 ga->surftens[i] = surftens;
266 ga->gb_radius[i] = gb_radius;
267 ga->S_hct[i] = S_hct;
273 int set_atomtype(int nt, gpp_atomtype_t ga, t_symtab *tab,
274 t_atom *a, const char *name, t_param *nb,
276 real radius, real vol, real surftens, int atomnumber,
277 real gb_radius, real S_hct)
279 if ((nt < 0) || (nt >= ga->nr))
285 ga->atomname[nt] = put_symtab(tab, name);
287 ga->bondatomtype[nt] = bondatomtype;
288 ga->radius[nt] = radius;
290 ga->surftens[nt] = surftens;
291 ga->atomnumber[nt] = atomnumber;
292 ga->gb_radius[nt] = gb_radius;
293 ga->S_hct[nt] = S_hct;
298 int add_atomtype(gpp_atomtype_t ga, t_symtab *tab,
299 t_atom *a, const char *name, t_param *nb,
301 real radius, real vol, real surftens, real atomnumber,
302 real gb_radius, real S_hct)
306 for (i = 0; (i < ga->nr); i++)
308 if (strcmp(*ga->atomname[i], name) == 0)
312 fprintf(debug, "Trying to add atomtype %s again. Skipping it.\n", name);
320 srenew(ga->atom, ga->nr);
321 srenew(ga->atomname, ga->nr);
322 srenew(ga->nb, ga->nr);
323 srenew(ga->bondatomtype, ga->nr);
324 srenew(ga->radius, ga->nr);
325 srenew(ga->vol, ga->nr);
326 srenew(ga->surftens, ga->nr);
327 srenew(ga->atomnumber, ga->nr);
328 srenew(ga->gb_radius, ga->nr);
329 srenew(ga->S_hct, ga->nr);
331 return set_atomtype(ga->nr-1, ga, tab, a, name, nb, bondatomtype, radius,
332 vol, surftens, atomnumber, gb_radius, S_hct);
340 void print_at (FILE * out, gpp_atomtype_t ga)
343 t_atom *atom = ga->atom;
344 t_param *nb = ga->nb;
346 fprintf (out, "[ %s ]\n", dir2str(d_atomtypes));
347 fprintf (out, "; %6s %8s %8s %8s %12s %12s\n",
348 "type", "mass", "charge", "particle", "c6", "c12");
349 for (i = 0; (i < ga->nr); i++)
351 fprintf(out, "%8s %8.3f %8.3f %8s %12e %12e\n",
352 *(ga->atomname[i]), atom[i].m, atom[i].q, "A",
359 void done_atomtype(gpp_atomtype_t ga)
364 sfree(ga->bondatomtype);
367 sfree(ga->gb_radius);
370 sfree(ga->atomnumber);
375 static int search_atomtypes(gpp_atomtype_t ga, int *n, int typelist[],
377 t_param param[], int ftype)
379 int i, nn, nrfp, j, k, ntype, tli;
380 gmx_bool bFound = FALSE;
384 ntype = get_atomtype_ntypes(ga);
386 for (i = 0; (i < nn); i++)
388 if (typelist[i] == thistype)
390 /* This type number has already been added */
394 /* Otherwise, check if the parameters are identical to any previously added type */
397 for (j = 0; j < ntype && bFound; j++)
399 /* Check nonbonded parameters */
400 for (k = 0; k < nrfp && bFound; k++)
402 bFound = (param[ntype*typelist[i]+j].c[k] == param[ntype*thistype+j].c[k]);
405 /* Check radius, volume, surftens */
408 (get_atomtype_radius(tli, ga) == get_atomtype_radius(thistype, ga)) &&
409 (get_atomtype_vol(tli, ga) == get_atomtype_vol(thistype, ga)) &&
410 (get_atomtype_surftens(tli, ga) == get_atomtype_surftens(thistype, ga)) &&
411 (get_atomtype_atomnumber(tli, ga) == get_atomtype_atomnumber(thistype, ga)) &&
412 (get_atomtype_gb_radius(tli, ga) == get_atomtype_gb_radius(thistype, ga)) &&
413 (get_atomtype_S_hct(tli, ga) == get_atomtype_S_hct(thistype, ga));
425 fprintf(debug, "Renumbering atomtype %d to %d\n", thistype, nn);
429 gmx_fatal(FARGS, "Atomtype horror n = %d, %s, %d", nn, __FILE__, __LINE__);
431 typelist[nn] = thistype;
439 void renum_atype(t_params plist[], gmx_mtop_t *mtop,
441 gpp_atomtype_t ga, gmx_bool bVerbose)
443 int i, j, k, l, molt, mi, mj, nat, nrfp, ftype, ntype;
453 char ***new_atomname;
455 ntype = get_atomtype_ntypes(ga);
456 snew(typelist, ntype);
460 fprintf(stderr, "renumbering atomtypes...\n");
463 /* Since the bonded interactions have been assigned now,
464 * we want to reduce the number of atom types by merging
465 * ones with identical nonbonded interactions, in addition
466 * to removing unused ones.
468 * With Generalized-Born electrostatics, or implicit solvent
469 * we also check that the atomtype radius, effective_volume
470 * and surface tension match.
472 * With QM/MM we also check that the atom numbers match
475 /* Get nonbonded interaction type */
476 if (plist[F_LJ].nr > 0)
485 /* Renumber atomtypes by first making a list of which ones are actually used.
486 * We provide the list of nonbonded parameters so search_atomtypes
487 * can determine if two types should be merged.
490 for (molt = 0; molt < mtop->nmoltype; molt++)
492 atoms = &mtop->moltype[molt].atoms;
493 for (i = 0; (i < atoms->nr); i++)
495 atoms->atom[i].type =
496 search_atomtypes(ga, &nat, typelist, atoms->atom[i].type,
497 plist[ftype].param, ftype);
498 atoms->atom[i].typeB =
499 search_atomtypes(ga, &nat, typelist, atoms->atom[i].typeB,
500 plist[ftype].param, ftype);
504 for (i = 0; i < 2; i++)
506 if (wall_atomtype[i] >= 0)
508 wall_atomtype[i] = search_atomtypes(ga, &nat, typelist, wall_atomtype[i],
509 plist[ftype].param, ftype);
513 snew(new_radius, nat);
515 snew(new_surftens, nat);
516 snew(new_atomnumber, nat);
517 snew(new_gb_radius, nat);
518 snew(new_S_hct, nat);
519 snew(new_atomname, nat);
521 /* We now have a list of unique atomtypes in typelist */
525 pr_ivec(debug, 0, "typelist", typelist, nat, TRUE);
530 snew(nbsnew, plist[ftype].nr);
534 for (i = k = 0; (i < nat); i++)
537 for (j = 0; (j < nat); j++, k++)
540 for (l = 0; (l < nrfp); l++)
542 nbsnew[k].c[l] = plist[ftype].param[ntype*mi+mj].c[l];
545 new_radius[i] = get_atomtype_radius(mi, ga);
546 new_vol[i] = get_atomtype_vol(mi, ga);
547 new_surftens[i] = get_atomtype_surftens(mi, ga);
548 new_atomnumber[i] = get_atomtype_atomnumber(mi, ga);
549 new_gb_radius[i] = get_atomtype_gb_radius(mi, ga);
550 new_S_hct[i] = get_atomtype_S_hct(mi, ga);
551 new_atomname[i] = ga->atomname[mi];
554 for (i = 0; (i < nat*nat); i++)
556 for (l = 0; (l < nrfp); l++)
558 plist[ftype].param[i].c[l] = nbsnew[i].c[l];
562 mtop->ffparams.atnr = nat;
567 sfree(ga->atomnumber);
568 sfree(ga->gb_radius);
570 /* Dangling atomname pointers ? */
573 ga->radius = new_radius;
575 ga->surftens = new_surftens;
576 ga->atomnumber = new_atomnumber;
577 ga->gb_radius = new_gb_radius;
578 ga->S_hct = new_S_hct;
579 ga->atomname = new_atomname;
587 void copy_atomtype_atomtypes(gpp_atomtype_t ga, t_atomtypes *atomtypes)
591 /* Copy the atomtype data to the topology atomtype list */
592 ntype = get_atomtype_ntypes(ga);
593 atomtypes->nr = ntype;
594 snew(atomtypes->radius, ntype);
595 snew(atomtypes->vol, ntype);
596 snew(atomtypes->surftens, ntype);
597 snew(atomtypes->atomnumber, ntype);
598 snew(atomtypes->gb_radius, ntype);
599 snew(atomtypes->S_hct, ntype);
601 for (i = 0; i < ntype; i++)
603 atomtypes->radius[i] = ga->radius[i];
604 atomtypes->vol[i] = ga->vol[i];
605 atomtypes->surftens[i] = ga->surftens[i];
606 atomtypes->atomnumber[i] = ga->atomnumber[i];
607 atomtypes->gb_radius[i] = ga->gb_radius[i];
608 atomtypes->S_hct[i] = ga->S_hct[i];