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37 /* This file is completely threadsafe - keep it that way! */
45 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
46 #include "gromacs/gmxpreprocess/topio.h"
47 #include "gromacs/gmxpreprocess/toputil.h"
48 #include "gromacs/legacyheaders/names.h"
49 #include "gromacs/legacyheaders/typedefs.h"
50 #include "gromacs/math/units.h"
51 #include "gromacs/math/utilities.h"
52 #include "gromacs/math/vec.h"
53 #include "gromacs/utility/fatalerror.h"
54 #include "gromacs/utility/smalloc.h"
56 static int round_check(real r, int limit, int ftype, const char *name)
69 if (r-i > 0.01 || r-i < -0.01)
71 gmx_fatal(FARGS, "A non-integer value (%f) was supplied for '%s' in %s",
72 r, name, interaction_function[ftype].longname);
77 gmx_fatal(FARGS, "Value of '%s' in %s is %d, which is smaller than the minimum of %d",
78 name, interaction_function[ftype].longname, i, limit);
84 static void set_ljparams(int comb, double reppow, real v, real w,
87 if (comb == eCOMB_ARITHMETIC || comb == eCOMB_GEOM_SIG_EPS)
91 *c6 = 4*w*pow(v, 6.0);
92 *c12 = 4*w*pow(v, reppow);
96 /* Interpret negative sigma as c6=0 and c12 with -sigma */
98 *c12 = 4*w*pow(-v, reppow);
108 /* A return value of 0 means parameters were assigned successfully,
109 * returning -1 means this is an all-zero interaction that should not be added.
112 assign_param(t_functype ftype, t_iparams *newparam,
113 real old[MAXFORCEPARAM], int comb, double reppow)
117 gmx_bool all_param_zero = TRUE;
120 for (j = 0; (j < MAXFORCEPARAM); j++)
122 newparam->generic.buf[j] = 0.0;
123 /* If all parameters are zero we might not add some interaction types (selected below).
124 * We cannot apply this to ALL interactions, since many have valid reasons for having
125 * zero parameters (e.g. an index to a Cmap interaction, or LJ parameters), but
126 * we use it for angles and torsions that are typically generated automatically.
128 all_param_zero = (all_param_zero == TRUE) && fabs(old[j]) < GMX_REAL_MIN;
131 if (all_param_zero == TRUE)
133 if (IS_ANGLE(ftype) || IS_RESTRAINT_TYPE(ftype) || ftype == F_IDIHS ||
134 ftype == F_PDIHS || ftype == F_PIDIHS || ftype == F_RBDIHS || ftype == F_FOURDIHS)
143 /* Post processing of input data: store cosine iso angle itself */
144 newparam->harmonic.rA = cos(old[0]*DEG2RAD);
145 newparam->harmonic.krA = old[1];
146 newparam->harmonic.rB = cos(old[2]*DEG2RAD);
147 newparam->harmonic.krB = old[3];
150 /* Post processing of input data: store square of length itself */
151 newparam->harmonic.rA = sqr(old[0]);
152 newparam->harmonic.krA = old[1];
153 newparam->harmonic.rB = sqr(old[2]);
154 newparam->harmonic.krB = old[3];
157 newparam->fene.bm = old[0];
158 newparam->fene.kb = old[1];
161 newparam->restraint.lowA = old[0];
162 newparam->restraint.up1A = old[1];
163 newparam->restraint.up2A = old[2];
164 newparam->restraint.kA = old[3];
165 newparam->restraint.lowB = old[4];
166 newparam->restraint.up1B = old[5];
167 newparam->restraint.up2B = old[6];
168 newparam->restraint.kB = old[7];
174 newparam->tab.table = round_check(old[0], 0, ftype, "table index");
175 newparam->tab.kA = old[1];
176 newparam->tab.kB = old[3];
178 case F_CROSS_BOND_BONDS:
179 newparam->cross_bb.r1e = old[0];
180 newparam->cross_bb.r2e = old[1];
181 newparam->cross_bb.krr = old[2];
183 case F_CROSS_BOND_ANGLES:
184 newparam->cross_ba.r1e = old[0];
185 newparam->cross_ba.r2e = old[1];
186 newparam->cross_ba.r3e = old[2];
187 newparam->cross_ba.krt = old[3];
190 newparam->u_b.thetaA = old[0];
191 newparam->u_b.kthetaA = old[1];
192 newparam->u_b.r13A = old[2];
193 newparam->u_b.kUBA = old[3];
194 newparam->u_b.thetaB = old[4];
195 newparam->u_b.kthetaB = old[5];
196 newparam->u_b.r13B = old[6];
197 newparam->u_b.kUBB = old[7];
199 case F_QUARTIC_ANGLES:
200 newparam->qangle.theta = old[0];
201 for (i = 0; i < 5; i++)
203 newparam->qangle.c[i] = old[i+1];
206 case F_LINEAR_ANGLES:
207 newparam->linangle.aA = old[0];
208 newparam->linangle.klinA = old[1];
209 newparam->linangle.aB = old[2];
210 newparam->linangle.klinB = old[3];
216 newparam->harmonic.rA = old[0];
217 newparam->harmonic.krA = old[1];
218 newparam->harmonic.rB = old[2];
219 newparam->harmonic.krB = old[3];
222 newparam->harmonic.rA = old[0];
223 newparam->harmonic.krA = old[1];
226 newparam->morse.b0A = old[0];
227 newparam->morse.cbA = old[1];
228 newparam->morse.betaA = old[2];
229 newparam->morse.b0B = old[3];
230 newparam->morse.cbB = old[4];
231 newparam->morse.betaB = old[5];
234 newparam->cubic.b0 = old[0];
235 newparam->cubic.kb = old[1];
236 newparam->cubic.kcub = old[2];
241 newparam->polarize.alpha = old[0];
244 newparam->anharm_polarize.alpha = old[0];
245 newparam->anharm_polarize.drcut = old[1];
246 newparam->anharm_polarize.khyp = old[2];
249 newparam->wpol.al_x = old[0];
250 newparam->wpol.al_y = old[1];
251 newparam->wpol.al_z = old[2];
252 newparam->wpol.rOH = old[3];
253 newparam->wpol.rHH = old[4];
254 newparam->wpol.rOD = old[5];
257 newparam->thole.a = old[0];
258 newparam->thole.alpha1 = old[1];
259 newparam->thole.alpha2 = old[2];
260 if ((old[1] > 0) && (old[2] > 0))
262 newparam->thole.rfac = old[0]*pow(old[1]*old[2], -1.0/6.0);
266 newparam->thole.rfac = 1;
270 newparam->bham.a = old[0];
271 newparam->bham.b = old[1];
272 newparam->bham.c = old[2];
275 set_ljparams(comb, reppow, old[0], old[1], &newparam->lj14.c6A, &newparam->lj14.c12A);
276 set_ljparams(comb, reppow, old[2], old[3], &newparam->lj14.c6B, &newparam->lj14.c12B);
279 newparam->ljc14.fqq = old[0];
280 newparam->ljc14.qi = old[1];
281 newparam->ljc14.qj = old[2];
282 set_ljparams(comb, reppow, old[3], old[4], &newparam->ljc14.c6, &newparam->ljc14.c12);
285 newparam->ljcnb.qi = old[0];
286 newparam->ljcnb.qj = old[1];
287 set_ljparams(comb, reppow, old[2], old[3], &newparam->ljcnb.c6, &newparam->ljcnb.c12);
290 set_ljparams(comb, reppow, old[0], old[1], &newparam->lj.c6, &newparam->lj.c12);
296 newparam->pdihs.phiA = old[0];
297 newparam->pdihs.cpA = old[1];
299 /* Change 20100720: Amber occasionally uses negative multiplicities (mathematically OK),
300 * so I have changed the lower limit to -99 /EL
302 newparam->pdihs.phiB = old[3];
303 newparam->pdihs.cpB = old[4];
304 /* If both force constants are zero there is no interaction. Return -1 to signal
305 * this entry should NOT be added.
307 if (fabs(newparam->pdihs.cpA) < GMX_REAL_MIN && fabs(newparam->pdihs.cpB) < GMX_REAL_MIN)
312 newparam->pdihs.mult = round_check(old[2], -99, ftype, "multiplicity");
316 newparam->pdihs.phiA = old[0];
317 newparam->pdihs.cpA = old[1];
320 newparam->posres.fcA[XX] = old[0];
321 newparam->posres.fcA[YY] = old[1];
322 newparam->posres.fcA[ZZ] = old[2];
323 newparam->posres.fcB[XX] = old[3];
324 newparam->posres.fcB[YY] = old[4];
325 newparam->posres.fcB[ZZ] = old[5];
326 newparam->posres.pos0A[XX] = old[6];
327 newparam->posres.pos0A[YY] = old[7];
328 newparam->posres.pos0A[ZZ] = old[8];
329 newparam->posres.pos0B[XX] = old[9];
330 newparam->posres.pos0B[YY] = old[10];
331 newparam->posres.pos0B[ZZ] = old[11];
334 newparam->fbposres.geom = round_check(old[0], 0, ftype, "geometry");
335 if (!(newparam->fbposres.geom > efbposresZERO && newparam->fbposres.geom < efbposresNR))
337 gmx_fatal(FARGS, "Invalid geometry for flat-bottomed position restraint.\n"
338 "Expected number between 1 and %d. Found %d\n", efbposresNR-1,
339 newparam->fbposres.geom);
341 newparam->fbposres.r = old[1];
342 newparam->fbposres.k = old[2];
343 newparam->fbposres.pos0[XX] = old[3];
344 newparam->fbposres.pos0[YY] = old[4];
345 newparam->fbposres.pos0[ZZ] = old[5];
348 newparam->disres.label = round_check(old[0], 0, ftype, "label");
349 newparam->disres.type = round_check(old[1], 1, ftype, "type'");
350 newparam->disres.low = old[2];
351 newparam->disres.up1 = old[3];
352 newparam->disres.up2 = old[4];
353 newparam->disres.kfac = old[5];
356 newparam->orires.ex = round_check(old[0], 1, ftype, "experiment") - 1;
357 newparam->orires.label = round_check(old[1], 1, ftype, "label");
358 newparam->orires.power = round_check(old[2], 0, ftype, "power");
359 newparam->orires.c = old[3];
360 newparam->orires.obs = old[4];
361 newparam->orires.kfac = old[5];
364 newparam->dihres.phiA = old[0];
365 newparam->dihres.dphiA = old[1];
366 newparam->dihres.kfacA = old[2];
367 newparam->dihres.phiB = old[3];
368 newparam->dihres.dphiB = old[4];
369 newparam->dihres.kfacB = old[5];
372 for (i = 0; (i < NR_RBDIHS); i++)
374 newparam->rbdihs.rbcA[i] = old[i];
375 newparam->rbdihs.rbcB[i] = old[NR_RBDIHS+i];
379 for (i = 0; (i < NR_CBTDIHS); i++)
381 newparam->cbtdihs.cbtcA[i] = old[i];
385 /* Read the dihedral parameters to temporary arrays,
386 * and convert them to the computationally faster
387 * Ryckaert-Bellemans form.
389 /* Use conversion formula for OPLS to Ryckaert-Bellemans: */
390 newparam->rbdihs.rbcA[0] = old[1]+0.5*(old[0]+old[2]);
391 newparam->rbdihs.rbcA[1] = 0.5*(3.0*old[2]-old[0]);
392 newparam->rbdihs.rbcA[2] = 4.0*old[3]-old[1];
393 newparam->rbdihs.rbcA[3] = -2.0*old[2];
394 newparam->rbdihs.rbcA[4] = -4.0*old[3];
395 newparam->rbdihs.rbcA[5] = 0.0;
397 newparam->rbdihs.rbcB[0] = old[NR_FOURDIHS+1]+0.5*(old[NR_FOURDIHS+0]+old[NR_FOURDIHS+2]);
398 newparam->rbdihs.rbcB[1] = 0.5*(3.0*old[NR_FOURDIHS+2]-old[NR_FOURDIHS+0]);
399 newparam->rbdihs.rbcB[2] = 4.0*old[NR_FOURDIHS+3]-old[NR_FOURDIHS+1];
400 newparam->rbdihs.rbcB[3] = -2.0*old[NR_FOURDIHS+2];
401 newparam->rbdihs.rbcB[4] = -4.0*old[NR_FOURDIHS+3];
402 newparam->rbdihs.rbcB[5] = 0.0;
406 newparam->constr.dA = old[0];
407 newparam->constr.dB = old[1];
410 newparam->settle.doh = old[0];
411 newparam->settle.dhh = old[1];
419 newparam->vsite.a = old[0];
420 newparam->vsite.b = old[1];
421 newparam->vsite.c = old[2];
422 newparam->vsite.d = old[3];
423 newparam->vsite.e = old[4];
424 newparam->vsite.f = old[5];
427 newparam->vsite.a = old[1] * cos(DEG2RAD * old[0]);
428 newparam->vsite.b = old[1] * sin(DEG2RAD * old[0]);
429 newparam->vsite.c = old[2];
430 newparam->vsite.d = old[3];
431 newparam->vsite.e = old[4];
432 newparam->vsite.f = old[5];
435 newparam->vsiten.n = round_check(old[0], 1, ftype, "number of atoms");
436 newparam->vsiten.a = old[1];
439 newparam->cmap.cmapA = old[0];
440 newparam->cmap.cmapB = old[1];
445 newparam->gb.sar = old[0];
446 newparam->gb.st = old[1];
447 newparam->gb.pi = old[2];
448 newparam->gb.gbr = old[3];
449 newparam->gb.bmlt = old[4];
452 gmx_fatal(FARGS, "unknown function type %d in %s line %d",
453 ftype, __FILE__, __LINE__);
458 static int enter_params(gmx_ffparams_t *ffparams, t_functype ftype,
459 real forceparams[MAXFORCEPARAM], int comb, real reppow,
460 int start, gmx_bool bAppend)
466 if ( (rc = assign_param(ftype, &newparam, forceparams, comb, reppow)) < 0)
468 /* -1 means this interaction is all-zero and should not be added */
474 for (type = start; (type < ffparams->ntypes); type++)
476 if (ffparams->functype[type] == ftype)
480 /* Occasionally, the way the 1-3 reference distance is
481 * computed can lead to non-binary-identical results, but I
483 if ((gmx_within_tol(newparam.gb.sar, ffparams->iparams[type].gb.sar, 1e-6)) &&
484 (gmx_within_tol(newparam.gb.st, ffparams->iparams[type].gb.st, 1e-6)) &&
485 (gmx_within_tol(newparam.gb.pi, ffparams->iparams[type].gb.pi, 1e-6)) &&
486 (gmx_within_tol(newparam.gb.gbr, ffparams->iparams[type].gb.gbr, 1e-6)) &&
487 (gmx_within_tol(newparam.gb.bmlt, ffparams->iparams[type].gb.bmlt, 1e-6)))
494 if (memcmp(&newparam, &ffparams->iparams[type], (size_t)sizeof(newparam)) == 0)
504 type = ffparams->ntypes;
508 fprintf(debug, "copying newparam to ffparams->iparams[%d] (ntypes=%d)\n",
509 type, ffparams->ntypes);
511 memcpy(&ffparams->iparams[type], &newparam, (size_t)sizeof(newparam));
514 ffparams->functype[type] = ftype;
519 static void append_interaction(t_ilist *ilist,
520 int type, int nral, atom_id a[MAXATOMLIST])
527 ilist->iatoms[where1++] = type;
528 for (i = 0; (i < nral); i++)
530 ilist->iatoms[where1++] = a[i];
534 static void enter_function(t_params *p, t_functype ftype, int comb, real reppow,
535 gmx_ffparams_t *ffparams, t_ilist *il,
537 gmx_bool bNB, gmx_bool bAppend)
539 int k, type, nr, nral, delta, start;
541 start = ffparams->ntypes;
544 for (k = 0; k < nr; k++)
546 if (*maxtypes <= ffparams->ntypes)
549 srenew(ffparams->functype, *maxtypes);
550 srenew(ffparams->iparams, *maxtypes);
553 fprintf(debug, "%s, line %d: srenewed idef->functype and idef->iparams to %d\n",
554 __FILE__, __LINE__, *maxtypes);
557 type = enter_params(ffparams, ftype, p->param[k].c, comb, reppow, start, bAppend);
558 /* Type==-1 is used as a signal that this interaction is all-zero and should not be added. */
559 if (!bNB && type >= 0)
563 srenew(il->iatoms, il->nr+delta);
564 append_interaction(il, type, nral, p->param[k].a);
569 void convert_params(int atnr, t_params nbtypes[],
570 t_molinfo *mi, int comb, double reppow, real fudgeQQ,
573 int i, j, maxtypes, mt;
581 ffp = &mtop->ffparams;
584 ffp->functype = NULL;
586 ffp->reppow = reppow;
588 enter_function(&(nbtypes[F_LJ]), (t_functype)F_LJ, comb, reppow, ffp, NULL,
589 &maxtypes, TRUE, TRUE);
590 enter_function(&(nbtypes[F_BHAM]), (t_functype)F_BHAM, comb, reppow, ffp, NULL,
591 &maxtypes, TRUE, TRUE);
593 for (mt = 0; mt < mtop->nmoltype; mt++)
595 molt = &mtop->moltype[mt];
596 for (i = 0; (i < F_NRE); i++)
598 molt->ilist[i].nr = 0;
599 molt->ilist[i].iatoms = NULL;
601 plist = mi[mt].plist;
603 flags = interaction_function[i].flags;
604 if ((i != F_LJ) && (i != F_BHAM) && ((flags & IF_BOND) ||
605 (flags & IF_VSITE) ||
606 (flags & IF_CONSTRAINT)))
608 enter_function(&(plist[i]), (t_functype)i, comb, reppow,
609 ffp, &molt->ilist[i],
610 &maxtypes, FALSE, (i == F_POSRES || i == F_FBPOSRES));
616 fprintf(debug, "%s, line %d: There are %d functypes in idef\n",
617 __FILE__, __LINE__, ffp->ntypes);
620 ffp->fudgeQQ = fudgeQQ;