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10 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
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33 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
35 /* This file is completely threadsafe - keep it that way! */
46 #include "gmx_fatal.h"
51 #include "gpp_atomtype.h"
54 static int round_check(real r,int limit,int ftype,const char *name)
63 if (r-i > 0.01 || r-i < -0.01)
64 gmx_fatal(FARGS,"A non-integer value (%f) was supplied for '%s' in %s",
65 r,name,interaction_function[ftype].longname);
68 gmx_fatal(FARGS,"Value of '%s' in %s is %d, which is smaller than the minimum of %d",
69 name,interaction_function[ftype].longname,i,limit);
74 static void set_ljparams(int comb,double reppow,real v,real w,
77 if (comb == eCOMB_ARITHMETIC || comb == eCOMB_GEOM_SIG_EPS) {
80 *c12 = 4*w*pow(v,reppow);
82 /* Interpret negative sigma as c6=0 and c12 with -sigma */
84 *c12 = 4*w*pow(-v,reppow);
92 static void assign_param(t_functype ftype,t_iparams *newparam,
93 real old[MAXFORCEPARAM],int comb,double reppow)
99 for(j=0; (j<MAXFORCEPARAM); j++)
101 newparam->generic.buf[j]=0.0;
105 /* Post processing of input data: store cosine iso angle itself */
106 newparam->harmonic.rA =cos(old[0]*DEG2RAD);
107 newparam->harmonic.krA=old[1];
108 newparam->harmonic.rB =cos(old[2]*DEG2RAD);
109 newparam->harmonic.krB=old[3];
112 /* Post processing of input data: store square of length itself */
113 newparam->harmonic.rA =sqr(old[0]);
114 newparam->harmonic.krA=old[1];
115 newparam->harmonic.rB =sqr(old[2]);
116 newparam->harmonic.krB=old[3];
119 newparam->fene.bm=old[0];
120 newparam->fene.kb=old[1];
123 newparam->restraint.lowA = old[0];
124 newparam->restraint.up1A = old[1];
125 newparam->restraint.up2A = old[2];
126 newparam->restraint.kA = old[3];
127 newparam->restraint.lowB = old[4];
128 newparam->restraint.up1B = old[5];
129 newparam->restraint.up2B = old[6];
130 newparam->restraint.kB = old[7];
136 newparam->tab.table = round_check(old[0],0,ftype,"table index");
137 newparam->tab.kA = old[1];
138 newparam->tab.kB = old[3];
140 case F_CROSS_BOND_BONDS:
141 newparam->cross_bb.r1e=old[0];
142 newparam->cross_bb.r2e=old[1];
143 newparam->cross_bb.krr=old[2];
145 case F_CROSS_BOND_ANGLES:
146 newparam->cross_ba.r1e=old[0];
147 newparam->cross_ba.r2e=old[1];
148 newparam->cross_ba.r3e=old[2];
149 newparam->cross_ba.krt=old[3];
152 newparam->u_b.theta=old[0];
153 newparam->u_b.ktheta=old[1];
154 newparam->u_b.r13=old[2];
155 newparam->u_b.kUB=old[3];
157 case F_QUARTIC_ANGLES:
158 newparam->qangle.theta=old[0];
160 newparam->qangle.c[i]=old[i+1];
162 case F_LINEAR_ANGLES:
163 newparam->linangle.aA = old[0];
164 newparam->linangle.klinA = old[1];
165 newparam->linangle.aB = old[2];
166 newparam->linangle.klinB = old[3];
172 newparam->harmonic.rA =old[0];
173 newparam->harmonic.krA=old[1];
174 newparam->harmonic.rB =old[2];
175 newparam->harmonic.krB=old[3];
178 newparam->morse.b0 =old[0];
179 newparam->morse.cb =old[1];
180 newparam->morse.beta =old[2];
183 newparam->cubic.b0 =old[0];
184 newparam->cubic.kb =old[1];
185 newparam->cubic.kcub =old[2];
190 newparam->polarize.alpha = old[0];
193 newparam->anharm_polarize.alpha = old[0];
194 newparam->anharm_polarize.drcut = old[1];
195 newparam->anharm_polarize.khyp = old[2];
198 newparam->wpol.al_x =old[0];
199 newparam->wpol.al_y =old[1];
200 newparam->wpol.al_z =old[2];
201 newparam->wpol.rOH =old[3];
202 newparam->wpol.rHH =old[4];
203 newparam->wpol.rOD =old[5];
206 newparam->thole.a = old[0];
207 newparam->thole.alpha1 = old[1];
208 newparam->thole.alpha2 = old[2];
209 if ((old[1] > 0) && (old[2] > 0))
210 newparam->thole.rfac = old[0]*pow(old[1]*old[2],-1.0/6.0);
212 newparam->thole.rfac = 1;
215 newparam->bham.a = old[0];
216 newparam->bham.b = old[1];
217 newparam->bham.c = old[2];
220 set_ljparams(comb,reppow,old[0],old[1],&newparam->lj14.c6A,&newparam->lj14.c12A);
221 set_ljparams(comb,reppow,old[2],old[3],&newparam->lj14.c6B,&newparam->lj14.c12B);
224 newparam->ljc14.fqq = old[0];
225 newparam->ljc14.qi = old[1];
226 newparam->ljc14.qj = old[2];
227 set_ljparams(comb,reppow,old[3],old[4],&newparam->ljc14.c6,&newparam->ljc14.c12);
230 newparam->ljcnb.qi = old[0];
231 newparam->ljcnb.qj = old[1];
232 set_ljparams(comb,reppow,old[2],old[3],&newparam->ljcnb.c6,&newparam->ljcnb.c12);
235 set_ljparams(comb,reppow,old[0],old[1],&newparam->lj.c6,&newparam->lj.c12);
241 newparam->pdihs.phiA = old[0];
242 newparam->pdihs.cpA = old[1];
244 /* Dont do any checks if all parameters are zero (such interactions will be removed).
245 * Change 20100720: Amber occasionally uses negative multiplicities (mathematically OK),
246 * so I have changed the lower limit to -99 /EL
248 * Second, if the force constant is zero in both A and B states, we set the phase
249 * and multiplicity to zero too so the interaction gets removed during clean-up.
251 newparam->pdihs.phiB = old[3];
252 newparam->pdihs.cpB = old[4];
254 if( fabs(newparam->pdihs.cpA) < GMX_REAL_MIN && fabs(newparam->pdihs.cpB) < GMX_REAL_MIN )
256 newparam->pdihs.phiA = 0.0;
257 newparam->pdihs.phiB = 0.0;
258 newparam->pdihs.mult = 0;
262 newparam->pdihs.mult = round_check(old[2],-99,ftype,"multiplicity");
267 newparam->posres.fcA[XX] = old[0];
268 newparam->posres.fcA[YY] = old[1];
269 newparam->posres.fcA[ZZ] = old[2];
270 newparam->posres.fcB[XX] = old[3];
271 newparam->posres.fcB[YY] = old[4];
272 newparam->posres.fcB[ZZ] = old[5];
273 newparam->posres.pos0A[XX] = old[6];
274 newparam->posres.pos0A[YY] = old[7];
275 newparam->posres.pos0A[ZZ] = old[8];
276 newparam->posres.pos0B[XX] = old[9];
277 newparam->posres.pos0B[YY] = old[10];
278 newparam->posres.pos0B[ZZ] = old[11];
281 newparam->disres.label = round_check(old[0],0,ftype,"label");
282 newparam->disres.type = round_check(old[1],1,ftype,"type'");
283 newparam->disres.low = old[2];
284 newparam->disres.up1 = old[3];
285 newparam->disres.up2 = old[4];
286 newparam->disres.kfac = old[5];
289 newparam->orires.ex = round_check(old[0],1,ftype,"experiment") - 1;
290 newparam->orires.label = round_check(old[1],1,ftype,"label");
291 newparam->orires.power = round_check(old[2],0,ftype,"power");
292 newparam->orires.c = old[3];
293 newparam->orires.obs = old[4];
294 newparam->orires.kfac = old[5];
297 newparam->dihres.label = round_check(old[0],0,ftype,"label");
298 newparam->dihres.phi = old[1];
299 newparam->dihres.dphi = old[2];
300 newparam->dihres.kfac = old[3];
301 newparam->dihres.power = round_check(old[4],0,ftype,"power");
304 for (i=0; (i<NR_RBDIHS); i++) {
305 newparam->rbdihs.rbcA[i]=old[i];
306 newparam->rbdihs.rbcB[i]=old[NR_RBDIHS+i];
310 /* Read the dihedral parameters to temporary arrays,
311 * and convert them to the computationally faster
312 * Ryckaert-Bellemans form.
314 /* Use conversion formula for OPLS to Ryckaert-Bellemans: */
315 newparam->rbdihs.rbcA[0]=old[1]+0.5*(old[0]+old[2]);
316 newparam->rbdihs.rbcA[1]=0.5*(3.0*old[2]-old[0]);
317 newparam->rbdihs.rbcA[2]=4.0*old[3]-old[1];
318 newparam->rbdihs.rbcA[3]=-2.0*old[2];
319 newparam->rbdihs.rbcA[4]=-4.0*old[3];
320 newparam->rbdihs.rbcA[5]=0.0;
322 newparam->rbdihs.rbcB[0]=old[NR_FOURDIHS+1]+0.5*(old[NR_FOURDIHS+0]+old[NR_FOURDIHS+2]);
323 newparam->rbdihs.rbcB[1]=0.5*(3.0*old[NR_FOURDIHS+2]-old[NR_FOURDIHS+0]);
324 newparam->rbdihs.rbcB[2]=4.0*old[NR_FOURDIHS+3]-old[NR_FOURDIHS+1];
325 newparam->rbdihs.rbcB[3]=-2.0*old[NR_FOURDIHS+2];
326 newparam->rbdihs.rbcB[4]=-4.0*old[NR_FOURDIHS+3];
327 newparam->rbdihs.rbcB[5]=0.0;
331 newparam->constr.dA = old[0];
332 newparam->constr.dB = old[1];
335 newparam->settle.doh=old[0];
336 newparam->settle.dhh=old[1];
344 newparam->vsite.a=old[0];
345 newparam->vsite.b=old[1];
346 newparam->vsite.c=old[2];
347 newparam->vsite.d=old[3];
348 newparam->vsite.e=old[4];
349 newparam->vsite.f=old[5];
352 newparam->vsite.a=old[1] * cos(DEG2RAD * old[0]);
353 newparam->vsite.b=old[1] * sin(DEG2RAD * old[0]);
354 newparam->vsite.c=old[2];
355 newparam->vsite.d=old[3];
356 newparam->vsite.e=old[4];
357 newparam->vsite.f=old[5];
360 newparam->vsiten.n = round_check(old[0],1,ftype,"number of atoms");
361 newparam->vsiten.a = old[1];
364 newparam->cmap.cmapA=old[0];
365 newparam->cmap.cmapB=old[1];
370 newparam->gb.sar = old[0];
371 newparam->gb.st = old[1];
372 newparam->gb.pi = old[2];
373 newparam->gb.gbr = old[3];
374 newparam->gb.bmlt = old[4];
377 gmx_fatal(FARGS,"unknown function type %d in %s line %d",
378 ftype,__FILE__,__LINE__);
382 static int enter_params(gmx_ffparams_t *ffparams, t_functype ftype,
383 real forceparams[MAXFORCEPARAM],int comb,real reppow,
384 int start,gmx_bool bAppend)
389 assign_param(ftype,&newparam,forceparams,comb,reppow);
391 for (type=start; (type<ffparams->ntypes); type++) {
392 if (ffparams->functype[type]==ftype) {
393 if (F_GB13 == ftype) {
394 /* Occasionally, the way the 1-3 reference distance is
395 * computed can lead to non-binary-identical results, but I
397 if ((gmx_within_tol(newparam.gb.sar, ffparams->iparams[type].gb.sar, 1e-6)) &&
398 (gmx_within_tol(newparam.gb.st, ffparams->iparams[type].gb.st, 1e-6)) &&
399 (gmx_within_tol(newparam.gb.pi, ffparams->iparams[type].gb.pi, 1e-6)) &&
400 (gmx_within_tol(newparam.gb.gbr, ffparams->iparams[type].gb.gbr, 1e-6)) &&
401 (gmx_within_tol(newparam.gb.bmlt, ffparams->iparams[type].gb.bmlt, 1e-6))) {
406 if (memcmp(&newparam,&ffparams->iparams[type],(size_t)sizeof(newparam)) == 0)
413 type = ffparams->ntypes;
416 fprintf(debug,"copying newparam to ffparams->iparams[%d] (ntypes=%d)\n",
417 type,ffparams->ntypes);
418 memcpy(&ffparams->iparams[type],&newparam,(size_t)sizeof(newparam));
421 ffparams->functype[type]=ftype;
426 static void append_interaction(t_ilist *ilist,
427 int type,int nral,atom_id a[MAXATOMLIST])
434 ilist->iatoms[where1++]=type;
435 for (i=0; (i<nral); i++)
436 ilist->iatoms[where1++]=a[i];
439 static void enter_function(t_params *p,t_functype ftype,int comb,real reppow,
440 gmx_ffparams_t *ffparams,t_ilist *il,
442 gmx_bool bNB,gmx_bool bAppend)
444 int k,type,nr,nral,delta,start;
446 start = ffparams->ntypes;
449 for (k=0; k<nr; k++) {
450 if (*maxtypes <= ffparams->ntypes) {
452 srenew(ffparams->functype,*maxtypes);
453 srenew(ffparams->iparams, *maxtypes);
455 fprintf(debug,"%s, line %d: srenewed idef->functype and idef->iparams to %d\n",
456 __FILE__,__LINE__,*maxtypes);
458 type = enter_params(ffparams,ftype,p->param[k].c,comb,reppow,start,bAppend);
462 srenew(il->iatoms,il->nr+delta);
463 append_interaction(il,type,nral,p->param[k].a);
468 static void new_interaction_list(t_ilist *ilist)
476 void convert_params(int atnr,t_params nbtypes[],
477 t_molinfo *mi,int comb,double reppow,real fudgeQQ,
488 ffp = &mtop->ffparams;
491 ffp->functype = NULL;
493 ffp->reppow = reppow;
495 enter_function(&(nbtypes[F_LJ]), (t_functype)F_LJ, comb,reppow,ffp,NULL,
496 &maxtypes,TRUE,TRUE);
497 enter_function(&(nbtypes[F_BHAM]),(t_functype)F_BHAM, comb,reppow,ffp,NULL,
498 &maxtypes,TRUE,TRUE);
500 for(mt=0; mt<mtop->nmoltype; mt++) {
501 molt = &mtop->moltype[mt];
502 for(i=0; (i<F_NRE); i++) {
503 molt->ilist[i].nr = 0;
504 molt->ilist[i].iatoms = NULL;
506 plist = mi[mt].plist;
508 flags = interaction_function[i].flags;
509 if ((i != F_LJ) && (i != F_BHAM) && ((flags & IF_BOND) ||
510 (flags & IF_VSITE) ||
511 (flags & IF_CONSTRAINT))) {
512 enter_function(&(plist[i]),(t_functype)i,comb,reppow,
514 &maxtypes,FALSE,(i == F_POSRES));
519 fprintf(debug,"%s, line %d: There are %d functypes in idef\n",
520 __FILE__,__LINE__,ffp->ntypes);
523 ffp->fudgeQQ = fudgeQQ;