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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 /* A return value of 0 means parameters were assigned successfully,
93 * returning -1 means this is an all-zero interaction that should not be added.
96 assign_param(t_functype ftype,t_iparams *newparam,
97 real old[MAXFORCEPARAM],int comb,double reppow)
101 gmx_bool all_param_zero=TRUE;
104 for(j=0; (j<MAXFORCEPARAM); j++)
106 newparam->generic.buf[j]=0.0;
107 /* If all parameters are zero we might not add some interaction types (selected below).
108 * We cannot apply this to ALL interactions, since many have valid reasons for having
109 * zero parameters (e.g. an index to a Cmap interaction, or LJ parameters), but
110 * we use it for angles and torsions that are typically generated automatically.
112 all_param_zero = (all_param_zero==TRUE) && fabs(old[j])<GMX_REAL_MIN;
115 if(all_param_zero==TRUE)
117 if(IS_ANGLE(ftype) || IS_RESTRAINT_TYPE(ftype) || ftype==F_IDIHS ||
118 ftype==F_PDIHS || ftype==F_PIDIHS || ftype==F_RBDIHS || ftype==F_FOURDIHS)
126 /* Post processing of input data: store cosine iso angle itself */
127 newparam->harmonic.rA =cos(old[0]*DEG2RAD);
128 newparam->harmonic.krA=old[1];
129 newparam->harmonic.rB =cos(old[2]*DEG2RAD);
130 newparam->harmonic.krB=old[3];
133 /* Post processing of input data: store square of length itself */
134 newparam->harmonic.rA =sqr(old[0]);
135 newparam->harmonic.krA=old[1];
136 newparam->harmonic.rB =sqr(old[2]);
137 newparam->harmonic.krB=old[3];
140 newparam->fene.bm=old[0];
141 newparam->fene.kb=old[1];
144 newparam->restraint.lowA = old[0];
145 newparam->restraint.up1A = old[1];
146 newparam->restraint.up2A = old[2];
147 newparam->restraint.kA = old[3];
148 newparam->restraint.lowB = old[4];
149 newparam->restraint.up1B = old[5];
150 newparam->restraint.up2B = old[6];
151 newparam->restraint.kB = old[7];
157 newparam->tab.table = round_check(old[0],0,ftype,"table index");
158 newparam->tab.kA = old[1];
159 newparam->tab.kB = old[3];
161 case F_CROSS_BOND_BONDS:
162 newparam->cross_bb.r1e=old[0];
163 newparam->cross_bb.r2e=old[1];
164 newparam->cross_bb.krr=old[2];
166 case F_CROSS_BOND_ANGLES:
167 newparam->cross_ba.r1e=old[0];
168 newparam->cross_ba.r2e=old[1];
169 newparam->cross_ba.r3e=old[2];
170 newparam->cross_ba.krt=old[3];
173 newparam->u_b.thetaA=old[0];
174 newparam->u_b.kthetaA=old[1];
175 newparam->u_b.r13A=old[2];
176 newparam->u_b.kUBA=old[3];
177 newparam->u_b.thetaB=old[4];
178 newparam->u_b.kthetaB=old[5];
179 newparam->u_b.r13B=old[6];
180 newparam->u_b.kUBB=old[7];
182 case F_QUARTIC_ANGLES:
183 newparam->qangle.theta=old[0];
185 newparam->qangle.c[i]=old[i+1];
187 case F_LINEAR_ANGLES:
188 newparam->linangle.aA = old[0];
189 newparam->linangle.klinA = old[1];
190 newparam->linangle.aB = old[2];
191 newparam->linangle.klinB = old[3];
197 newparam->harmonic.rA =old[0];
198 newparam->harmonic.krA=old[1];
199 newparam->harmonic.rB =old[2];
200 newparam->harmonic.krB=old[3];
203 newparam->morse.b0A =old[0];
204 newparam->morse.cbA =old[1];
205 newparam->morse.betaA =old[2];
206 newparam->morse.b0B =old[3];
207 newparam->morse.cbB =old[4];
208 newparam->morse.betaB =old[5];
211 newparam->cubic.b0 =old[0];
212 newparam->cubic.kb =old[1];
213 newparam->cubic.kcub =old[2];
218 newparam->polarize.alpha = old[0];
221 newparam->anharm_polarize.alpha = old[0];
222 newparam->anharm_polarize.drcut = old[1];
223 newparam->anharm_polarize.khyp = old[2];
226 newparam->wpol.al_x =old[0];
227 newparam->wpol.al_y =old[1];
228 newparam->wpol.al_z =old[2];
229 newparam->wpol.rOH =old[3];
230 newparam->wpol.rHH =old[4];
231 newparam->wpol.rOD =old[5];
234 newparam->thole.a = old[0];
235 newparam->thole.alpha1 = old[1];
236 newparam->thole.alpha2 = old[2];
237 if ((old[1] > 0) && (old[2] > 0))
238 newparam->thole.rfac = old[0]*pow(old[1]*old[2],-1.0/6.0);
240 newparam->thole.rfac = 1;
243 newparam->bham.a = old[0];
244 newparam->bham.b = old[1];
245 newparam->bham.c = old[2];
248 set_ljparams(comb,reppow,old[0],old[1],&newparam->lj14.c6A,&newparam->lj14.c12A);
249 set_ljparams(comb,reppow,old[2],old[3],&newparam->lj14.c6B,&newparam->lj14.c12B);
252 newparam->ljc14.fqq = old[0];
253 newparam->ljc14.qi = old[1];
254 newparam->ljc14.qj = old[2];
255 set_ljparams(comb,reppow,old[3],old[4],&newparam->ljc14.c6,&newparam->ljc14.c12);
258 newparam->ljcnb.qi = old[0];
259 newparam->ljcnb.qj = old[1];
260 set_ljparams(comb,reppow,old[2],old[3],&newparam->ljcnb.c6,&newparam->ljcnb.c12);
263 set_ljparams(comb,reppow,old[0],old[1],&newparam->lj.c6,&newparam->lj.c12);
269 newparam->pdihs.phiA = old[0];
270 newparam->pdihs.cpA = old[1];
272 /* Change 20100720: Amber occasionally uses negative multiplicities (mathematically OK),
273 * so I have changed the lower limit to -99 /EL
275 newparam->pdihs.phiB = old[3];
276 newparam->pdihs.cpB = old[4];
277 /* If both force constants are zero there is no interaction. Return -1 to signal
278 * this entry should NOT be added.
280 if( fabs(newparam->pdihs.cpA) < GMX_REAL_MIN && fabs(newparam->pdihs.cpB) < GMX_REAL_MIN )
285 newparam->pdihs.mult = round_check(old[2],-99,ftype,"multiplicity");
289 newparam->posres.fcA[XX] = old[0];
290 newparam->posres.fcA[YY] = old[1];
291 newparam->posres.fcA[ZZ] = old[2];
292 newparam->posres.fcB[XX] = old[3];
293 newparam->posres.fcB[YY] = old[4];
294 newparam->posres.fcB[ZZ] = old[5];
295 newparam->posres.pos0A[XX] = old[6];
296 newparam->posres.pos0A[YY] = old[7];
297 newparam->posres.pos0A[ZZ] = old[8];
298 newparam->posres.pos0B[XX] = old[9];
299 newparam->posres.pos0B[YY] = old[10];
300 newparam->posres.pos0B[ZZ] = old[11];
303 newparam->fbposres.geom = round_check(old[0],0,ftype,"geometry");
304 if ( ! (newparam->fbposres.geom > efbposresZERO && newparam->fbposres.geom < efbposresNR))
306 gmx_fatal(FARGS,"Invalid geometry for flat-bottomed position restraint.\n"
307 "Expected number between 1 and %d. Found %d\n", efbposresNR-1,
308 newparam->fbposres.geom);
310 newparam->fbposres.r = old[1];
311 newparam->fbposres.k = old[2];
312 newparam->fbposres.pos0[XX] = old[3];
313 newparam->fbposres.pos0[YY] = old[4];
314 newparam->fbposres.pos0[ZZ] = old[5];
317 newparam->disres.label = round_check(old[0],0,ftype,"label");
318 newparam->disres.type = round_check(old[1],1,ftype,"type'");
319 newparam->disres.low = old[2];
320 newparam->disres.up1 = old[3];
321 newparam->disres.up2 = old[4];
322 newparam->disres.kfac = old[5];
325 newparam->orires.ex = round_check(old[0],1,ftype,"experiment") - 1;
326 newparam->orires.label = round_check(old[1],1,ftype,"label");
327 newparam->orires.power = round_check(old[2],0,ftype,"power");
328 newparam->orires.c = old[3];
329 newparam->orires.obs = old[4];
330 newparam->orires.kfac = old[5];
333 newparam->dihres.phiA = old[0];
334 newparam->dihres.dphiA = old[1];
335 newparam->dihres.kfacA = old[2];
336 newparam->dihres.phiB = old[3];
337 newparam->dihres.dphiB = old[4];
338 newparam->dihres.kfacB = old[5];
341 for (i=0; (i<NR_RBDIHS); i++) {
342 newparam->rbdihs.rbcA[i]=old[i];
343 newparam->rbdihs.rbcB[i]=old[NR_RBDIHS+i];
347 /* Read the dihedral parameters to temporary arrays,
348 * and convert them to the computationally faster
349 * Ryckaert-Bellemans form.
351 /* Use conversion formula for OPLS to Ryckaert-Bellemans: */
352 newparam->rbdihs.rbcA[0]=old[1]+0.5*(old[0]+old[2]);
353 newparam->rbdihs.rbcA[1]=0.5*(3.0*old[2]-old[0]);
354 newparam->rbdihs.rbcA[2]=4.0*old[3]-old[1];
355 newparam->rbdihs.rbcA[3]=-2.0*old[2];
356 newparam->rbdihs.rbcA[4]=-4.0*old[3];
357 newparam->rbdihs.rbcA[5]=0.0;
359 newparam->rbdihs.rbcB[0]=old[NR_FOURDIHS+1]+0.5*(old[NR_FOURDIHS+0]+old[NR_FOURDIHS+2]);
360 newparam->rbdihs.rbcB[1]=0.5*(3.0*old[NR_FOURDIHS+2]-old[NR_FOURDIHS+0]);
361 newparam->rbdihs.rbcB[2]=4.0*old[NR_FOURDIHS+3]-old[NR_FOURDIHS+1];
362 newparam->rbdihs.rbcB[3]=-2.0*old[NR_FOURDIHS+2];
363 newparam->rbdihs.rbcB[4]=-4.0*old[NR_FOURDIHS+3];
364 newparam->rbdihs.rbcB[5]=0.0;
368 newparam->constr.dA = old[0];
369 newparam->constr.dB = old[1];
372 newparam->settle.doh=old[0];
373 newparam->settle.dhh=old[1];
381 newparam->vsite.a=old[0];
382 newparam->vsite.b=old[1];
383 newparam->vsite.c=old[2];
384 newparam->vsite.d=old[3];
385 newparam->vsite.e=old[4];
386 newparam->vsite.f=old[5];
389 newparam->vsite.a=old[1] * cos(DEG2RAD * old[0]);
390 newparam->vsite.b=old[1] * sin(DEG2RAD * old[0]);
391 newparam->vsite.c=old[2];
392 newparam->vsite.d=old[3];
393 newparam->vsite.e=old[4];
394 newparam->vsite.f=old[5];
397 newparam->vsiten.n = round_check(old[0],1,ftype,"number of atoms");
398 newparam->vsiten.a = old[1];
401 newparam->cmap.cmapA=old[0];
402 newparam->cmap.cmapB=old[1];
407 newparam->gb.sar = old[0];
408 newparam->gb.st = old[1];
409 newparam->gb.pi = old[2];
410 newparam->gb.gbr = old[3];
411 newparam->gb.bmlt = old[4];
414 gmx_fatal(FARGS,"unknown function type %d in %s line %d",
415 ftype,__FILE__,__LINE__);
420 static int enter_params(gmx_ffparams_t *ffparams, t_functype ftype,
421 real forceparams[MAXFORCEPARAM],int comb,real reppow,
422 int start,gmx_bool bAppend)
428 if( (rc=assign_param(ftype,&newparam,forceparams,comb,reppow))<0 )
430 /* -1 means this interaction is all-zero and should not be added */
435 for (type=start; (type<ffparams->ntypes); type++) {
436 if (ffparams->functype[type]==ftype) {
437 if (F_GB13 == ftype) {
438 /* Occasionally, the way the 1-3 reference distance is
439 * computed can lead to non-binary-identical results, but I
441 if ((gmx_within_tol(newparam.gb.sar, ffparams->iparams[type].gb.sar, 1e-6)) &&
442 (gmx_within_tol(newparam.gb.st, ffparams->iparams[type].gb.st, 1e-6)) &&
443 (gmx_within_tol(newparam.gb.pi, ffparams->iparams[type].gb.pi, 1e-6)) &&
444 (gmx_within_tol(newparam.gb.gbr, ffparams->iparams[type].gb.gbr, 1e-6)) &&
445 (gmx_within_tol(newparam.gb.bmlt, ffparams->iparams[type].gb.bmlt, 1e-6))) {
450 if (memcmp(&newparam,&ffparams->iparams[type],(size_t)sizeof(newparam)) == 0)
457 type = ffparams->ntypes;
460 fprintf(debug,"copying newparam to ffparams->iparams[%d] (ntypes=%d)\n",
461 type,ffparams->ntypes);
462 memcpy(&ffparams->iparams[type],&newparam,(size_t)sizeof(newparam));
465 ffparams->functype[type]=ftype;
470 static void append_interaction(t_ilist *ilist,
471 int type,int nral,atom_id a[MAXATOMLIST])
478 ilist->iatoms[where1++]=type;
479 for (i=0; (i<nral); i++)
480 ilist->iatoms[where1++]=a[i];
483 static void enter_function(t_params *p,t_functype ftype,int comb,real reppow,
484 gmx_ffparams_t *ffparams,t_ilist *il,
486 gmx_bool bNB,gmx_bool bAppend)
488 int k,type,nr,nral,delta,start;
490 start = ffparams->ntypes;
493 for (k=0; k<nr; k++) {
494 if (*maxtypes <= ffparams->ntypes) {
496 srenew(ffparams->functype,*maxtypes);
497 srenew(ffparams->iparams, *maxtypes);
499 fprintf(debug,"%s, line %d: srenewed idef->functype and idef->iparams to %d\n",
500 __FILE__,__LINE__,*maxtypes);
502 type = enter_params(ffparams,ftype,p->param[k].c,comb,reppow,start,bAppend);
503 /* Type==-1 is used as a signal that this interaction is all-zero and should not be added. */
504 if (!bNB && type>=0) {
507 srenew(il->iatoms,il->nr+delta);
508 append_interaction(il,type,nral,p->param[k].a);
513 void convert_params(int atnr,t_params nbtypes[],
514 t_molinfo *mi,int comb,double reppow,real fudgeQQ,
525 ffp = &mtop->ffparams;
528 ffp->functype = NULL;
530 ffp->reppow = reppow;
532 enter_function(&(nbtypes[F_LJ]), (t_functype)F_LJ, comb,reppow,ffp,NULL,
533 &maxtypes,TRUE,TRUE);
534 enter_function(&(nbtypes[F_BHAM]),(t_functype)F_BHAM, comb,reppow,ffp,NULL,
535 &maxtypes,TRUE,TRUE);
537 for(mt=0; mt<mtop->nmoltype; mt++) {
538 molt = &mtop->moltype[mt];
539 for(i=0; (i<F_NRE); i++) {
540 molt->ilist[i].nr = 0;
541 molt->ilist[i].iatoms = NULL;
543 plist = mi[mt].plist;
545 flags = interaction_function[i].flags;
546 if ((i != F_LJ) && (i != F_BHAM) && ((flags & IF_BOND) ||
547 (flags & IF_VSITE) ||
548 (flags & IF_CONSTRAINT))) {
549 enter_function(&(plist[i]),(t_functype)i,comb,reppow,
551 &maxtypes,FALSE,(i == F_POSRES || i == F_FBPOSRES));
556 fprintf(debug,"%s, line %d: There are %d functypes in idef\n",
557 __FILE__,__LINE__,ffp->ntypes);
560 ffp->fudgeQQ = fudgeQQ;