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57 const char *eoNames[eoNR] = {
58 "Pres", "Epot", "Vir", "Dist", "Mu", "Force", "Fx", "Fy", "Fz",
60 "Polarizability", "Dipole", "Memory", "UseEinter", "UseVirial",
64 static int Name2eo(char *s)
70 for(i=0; (i<eoNR); i++)
71 if (gmx_strcasecmp(s,eoNames[i]) == 0) {
73 fprintf(stderr,"Coupling to observable %d (%s)\n",res,eoNames[res]);
80 #define block_bc(cr, d) gmx_bcast( sizeof(d), &(d),(cr))
81 #define nblock_bc(cr,nr,d) gmx_bcast((nr)*sizeof((d)[0]), (d),(cr))
82 #define snew_bc(cr,d,nr) { if (!MASTER(cr)) snew((d),(nr)); }
84 static void low_comm_tcr(t_commrec *cr,t_coupl_rec *tcr)
86 nblock_bc(cr,eoObsNR,tcr->ref_value);
88 block_bc(cr,tcr->nLJ);
89 snew_bc(cr,tcr->tcLJ,tcr->nLJ);
90 nblock_bc(cr,tcr->nLJ,tcr->tcLJ);
92 block_bc(cr,tcr->nBU);
93 snew_bc(cr,tcr->tcBU,tcr->nBU);
94 nblock_bc(cr,tcr->nBU,tcr->tcBU);
97 snew_bc(cr,tcr->tcQ,tcr->nQ);
98 nblock_bc(cr,tcr->nQ,tcr->tcQ);
100 block_bc(cr,tcr->nmemory);
101 block_bc(cr,tcr->bInter);
102 block_bc(cr,tcr->bVirial);
103 block_bc(cr,tcr->combrule);
106 void comm_tcr(FILE *log,t_commrec *cr,t_coupl_rec **tcr)
111 low_comm_tcr(cr,*tcr);
114 static void clear_lj(t_coupl_LJ *tc)
126 static void clear_bu(t_coupl_BU *tc)
140 static void clear_q(t_coupl_Q *tc)
149 void copy_ff(t_coupl_rec *tcr,t_forcerec *fr,t_mdatoms *md,t_idef *idef)
151 int i,j,ati,atj,type;
156 /* Save values for printing */
157 for(i=0; (i<tcr->nLJ); i++) {
158 tclj = &(tcr->tcLJ[i]);
164 /* nbfp now includes the 6.0/12.0 derivative prefactors */
165 tclj->c6 = C6(fr->nbfp,fr->ntype,ati,atj)/6.0;
166 tclj->c12 = C12(fr->nbfp,fr->ntype,ati,atj)/12.0;
169 for(i=0; (i<tcr->nBU); i++) {
170 tcbu = &(tcr->tcBU[i]);
176 /* nbfp now includes the 6.0 derivative prefactor */
177 tcbu->a = BHAMA(fr->nbfp,fr->ntype,ati,atj);
178 tcbu->b = BHAMB(fr->nbfp,fr->ntype,ati,atj);
179 tcbu->c = BHAMC(fr->nbfp,fr->ntype,ati,atj)/6.0;
182 for(i=0; (i<tcr->nQ); i++) {
183 tcq = &(tcr->tcQ[i]);
184 for(j=0; (j<md->nr); j++) {
185 if (md->typeA[j] == tcq->at_i) {
186 tcr->tcQ[i].Q = md->chargeA[j];
191 for(i=0; (i<tcr->nIP); i++) {
192 /* Let's just copy the whole struct !*/
193 type = tcr->tIP[i].type;
194 tcr->tIP[i].iprint=idef->iparams[type];
198 void write_gct(const char *fn,t_coupl_rec *tcr,t_idef *idef)
203 fp=gmx_fio_fopen(fn,"w");
205 fprintf(fp,"%-15s = %12g ; Reference pressure for coupling\n",
206 eoNames[eoPres],tcr->ref_value[eoPres]);
207 fprintf(fp,"%-15s = %12g ; Reference potential energy\n",
208 eoNames[eoEpot],tcr->ref_value[eoEpot]);
209 fprintf(fp,"%-15s = %12g ; Reference distance\n",
210 eoNames[eoDist],tcr->ref_value[eoDist]);
211 fprintf(fp,"%-15s = %12g ; Reference dipole\n",
212 eoNames[eoMu],tcr->ref_value[eoMu]);
213 fprintf(fp,"%-15s = %12g ; Reference force\n",
214 eoNames[eoForce],tcr->ref_value[eoForce]);
215 fprintf(fp,"%-15s = %12g ; Reference force in X dir\n",
216 eoNames[eoFx],tcr->ref_value[eoFx]);
217 fprintf(fp,"%-15s = %12g ; Reference force in Y dir\n",
218 eoNames[eoFy],tcr->ref_value[eoFy]);
219 fprintf(fp,"%-15s = %12g ; Reference force in Z dir\n",
220 eoNames[eoFz],tcr->ref_value[eoFz]);
221 fprintf(fp,"%-15s = %12g ; Reference pres in X dir\n",
222 eoNames[eoPx],tcr->ref_value[eoPx]);
223 fprintf(fp,"%-15s = %12g ; Reference pres in Y dir\n",
224 eoNames[eoPy],tcr->ref_value[eoPy]);
225 fprintf(fp,"%-15s = %12g ; Reference pres in Z dir\n",
226 eoNames[eoPz],tcr->ref_value[eoPz]);
227 fprintf(fp,"%-15s = %12g ; Polarizability used for the Epot correction\n",
228 eoNames[eoPolarizability],tcr->ref_value[eoPolarizability]);
229 fprintf(fp,"%-15s = %12g ; Gas phase dipole moment used for Epot correction\n",
230 eoNames[eoDipole],tcr->ref_value[eoDipole]);
231 fprintf(fp,"%-15s = %12d ; Memory for coupling. Makes it converge faster.\n",
232 eoNames[eoMemory],tcr->nmemory);
233 fprintf(fp,"%-15s = %12s ; Use intermolecular Epot only (LJ+Coul)\n",
234 eoNames[eoInter],yesno_names[tcr->bInter]);
235 fprintf(fp,"%-15s = %12s ; Use virial iso pressure\n",
236 eoNames[eoUseVirial],yesno_names[tcr->bVirial]);
237 fprintf(fp,"%-15s = %12d ; Combination rule, same coding as in grompp.\n",
238 eoNames[eoCombRule],tcr->combrule);
240 fprintf(fp,"\n; Q-Coupling %6s %12s\n","type","xi");
241 for(i=0; (i<tcr->nQ); i++) {
242 fprintf(fp,"%-8s = %8s %6d %12g\n",
243 "Q",eoNames[tcr->tcQ[i].eObs],tcr->tcQ[i].at_i,tcr->tcQ[i].xi_Q);
246 fprintf(fp,"\n; %8s %8s %6s %6s %12s %12s\n","Couple","To",
247 "i-type","j-type","xi-c6","xi-c12");
248 fprintf(fp,"; j-type == -1 means mixing rules will be applied!\n");
249 for(i=0; (i<tcr->nLJ); i++) {
250 fprintf(fp,"%-8s = %8s %6d %6d %12g %12g\n",
251 "LJ",eoNames[tcr->tcLJ[i].eObs],
252 tcr->tcLJ[i].at_i,tcr->tcLJ[i].at_j,
253 tcr->tcLJ[i].xi_6,tcr->tcLJ[i].xi_12);
256 fprintf(fp,"\n; %8s %8s %6s %6s %12s %12s %12s\n","Couple","To",
257 "i-type","j-type","xi-A","xi-B","xi-C");
258 fprintf(fp,"; j-type == -1 means mixing rules will be applied!\n");
259 for(i=0; (i<tcr->nBU); i++) {
260 fprintf(fp,"%-8s = %8s %6d %6d %12g %12g %12g\n",
261 "BU",eoNames[tcr->tcBU[i].eObs],
262 tcr->tcBU[i].at_i,tcr->tcBU[i].at_j,
263 tcr->tcBU[i].xi_a,tcr->tcBU[i].xi_b,tcr->tcBU[i].xi_c);
266 fprintf(fp,"\n; More Coupling\n");
267 for(i=0; (i<tcr->nIP); i++) {
268 ftype=idef->functype[tcr->tIP[i].type];
271 fprintf(fp,"%-15s = %-8s %4d %12g %12g\n",
272 "Bonds",eoNames[tcr->tIP[i].eObs],tcr->tIP[i].type,
273 tcr->tIP[i].xi.harmonic.krA,
274 tcr->tIP[i].xi.harmonic.rA);
277 fprintf(stderr,"ftype %s not supported (yet)\n",
278 interaction_function[ftype].longname);
284 static gmx_bool add_lj(int *nLJ,t_coupl_LJ **tcLJ,char *s,gmx_bool bObsUsed[])
290 if (sscanf(s,"%s%d%d%lf%lf",buf,&ati,&atj,&xi6,&xi12) != 5)
292 if ((eo=Name2eo(buf)) == -1)
293 gmx_fatal(FARGS,"Invalid observable for LJ coupling: %s",buf);
295 for(j=0; (j<*nLJ); j++) {
296 if ((((*tcLJ)[j].at_i == ati) && ((*tcLJ)[j].at_j == atj)) &&
297 ((*tcLJ)[j].xi_6 || (*tcLJ)[j].xi_12) &&
298 ((*tcLJ)[j].eObs == eo))
303 srenew((*tcLJ),*nLJ);
306 fprintf(stderr,"\n*** WARNING: overwriting entry for LJ coupling '%s'\n",s);
308 clear_lj(&((*tcLJ)[j]));
309 if (((*tcLJ)[j].eObs = eo) == -1) {
310 gmx_fatal(FARGS,"Invalid observable for LJ coupling: %s",buf);
312 (*tcLJ)[j].at_i = ati;
313 (*tcLJ)[j].at_j = atj;
314 (*tcLJ)[j].xi_6 = xi6;
315 (*tcLJ)[j].xi_12 = xi12;
321 static gmx_bool add_bu(int *nBU,t_coupl_BU **tcBU,char *s,gmx_bool bObsUsed[])
327 if (sscanf(s,"%s%d%d%lf%lf%lf",buf,&ati,&atj,&xia,&xib,&xic) != 6)
329 if ((eo=Name2eo(buf)) == -1)
330 gmx_fatal(FARGS,"Invalid observable for BU coupling: %s",buf);
332 for(j=0; (j<*nBU); j++) {
333 if ((((*tcBU)[j].at_i == ati) && ((*tcBU)[j].at_j == atj)) &&
334 ((*tcBU)[j].xi_a || (*tcBU)[j].xi_b || (*tcBU)[j].xi_c ) &&
335 ((*tcBU)[j].eObs == eo))
340 srenew((*tcBU),*nBU);
343 fprintf(stderr,"\n*** WARNING: overwriting entry for BU coupling '%s'\n",s);
345 clear_bu(&((*tcBU)[j]));
346 if (((*tcBU)[j].eObs = eo) == -1) {
347 gmx_fatal(FARGS,"Invalid observable for BU coupling: %s",buf);
349 (*tcBU)[j].at_i = ati;
350 (*tcBU)[j].at_j = atj;
351 (*tcBU)[j].xi_a = xia;
352 (*tcBU)[j].xi_b = xib;
353 (*tcBU)[j].xi_c = xic;
359 static gmx_bool add_ip(int *nIP,t_coupl_iparams **tIP,char *s,int ftype,gmx_bool bObsUsed[])
367 /* Pick out the type */
368 if (sscanf(s,"%s%d",buf,&type) != 2)
370 if ((eo=Name2eo(buf)) == -1)
371 gmx_fatal(FARGS,"Invalid observable for IP coupling: %s",buf);
373 /* Check whether this entry is there already */
374 for(i=0; (i<*nIP); i++) {
375 if ((*tIP)[i].type == type)
379 fprintf(stderr,"*** WARNING: overwriting entry for type %d\n",type);
386 if (sscanf(s,"%s%d%lf%lf",buf,&type,&kb,&b0) != 4)
390 (*tIP)[i].xi.harmonic.krA = kb;
391 (*tIP)[i].xi.harmonic.rA = b0;
395 fprintf(stderr,"ftype %s not supported (yet)\n",
396 interaction_function[ftype].longname);
402 static gmx_bool add_q(int *nQ,t_coupl_Q **tcQ,char *s,gmx_bool bObsUsed[])
408 if (sscanf(s,"%s%d%lf",buf,&ati,&xiQ) != 3)
411 for(j=0; (j<*nQ); j++) {
412 if ((*tcQ)[j].at_i == ati)
420 fprintf(stderr,"\n*** WARNING: overwriting entry for Q coupling '%s'\n",s);
422 clear_q(&((*tcQ)[j]));
423 eo = (*tcQ)[j].eObs = Name2eo(buf);
424 if ((*tcQ)[j].eObs == -1) {
425 gmx_fatal(FARGS,"Invalid observable for Q coupling: %s",buf);
427 (*tcQ)[j].at_i = ati;
428 (*tcQ)[j].xi_Q = xiQ;
434 void read_gct(const char *fn,t_coupl_rec *tcr)
438 int i,j,ninp,nQ,nLJ,nBU,nIP;
441 wi = init_warning(FALSE,0);
443 inp=read_inpfile(fn,&ninp,NULL,wi);
445 for(i=0; (i<eoObsNR); i++) {
446 tcr->bObsUsed[i] = FALSE;
447 RTYPE (eoNames[i], tcr->ref_value[i], 0.0);
449 ITYPE (eoNames[eoMemory], tcr->nmemory, 1);
450 ETYPE (eoNames[eoInter], tcr->bInter, yesno_names);
451 ETYPE (eoNames[eoUseVirial], tcr->bVirial, yesno_names);
452 ITYPE (eoNames[eoCombRule], tcr->combrule, 1);
459 for(i=0; (i<ninp); i++) {
461 if (gmx_strcasecmp(inp[i].name,"LJ") == 0)
462 bWrong=add_lj(&nLJ,&(tcr->tcLJ),inp[i].value,tcr->bObsUsed);
463 else if (gmx_strcasecmp(inp[i].name,"BU") == 0)
464 bWrong=add_bu(&nBU,&(tcr->tcBU),inp[i].value,tcr->bObsUsed);
465 else if (gmx_strcasecmp(inp[i].name,"Q") == 0)
466 bWrong=add_q(&nQ,&(tcr->tcQ),inp[i].value,tcr->bObsUsed);
467 else if (gmx_strcasecmp(inp[i].name,"Bonds") == 0)
468 bWrong=add_ip(&nIP,&(tcr->tIP),inp[i].value,F_BONDS,tcr->bObsUsed);
471 fprintf(stderr,"Wrong line in %s: '%s = %s'\n",
472 fn,inp[i].name,inp[i].value);
473 /*sfree(inp[i].name);
474 sfree(inp[i].value);*/
476 /* Check which ones have to be printed */
477 for(i=1; (i<nQ); i++)
478 for(j=0; (j<i); j++) {
479 if (tcr->tcQ[i].at_i == tcr->tcQ[j].at_i)
480 tcr->tcQ[j].bPrint=FALSE;
482 for(i=1; (i<nLJ); i++)
483 for(j=0; (j<i); j++) {
484 if (((tcr->tcLJ[i].at_i == tcr->tcLJ[j].at_i) &&
485 (tcr->tcLJ[i].at_j == tcr->tcLJ[j].at_j)) ||
486 ((tcr->tcLJ[i].at_i == tcr->tcLJ[j].at_j) &&
487 (tcr->tcLJ[i].at_j == tcr->tcLJ[j].at_i)))
488 tcr->tcLJ[j].bPrint=FALSE;
491 for(i=1; (i<nBU); i++)
492 for(j=0; (j<i); j++) {
493 if (((tcr->tcBU[i].at_i == tcr->tcBU[j].at_i) &&
494 (tcr->tcBU[i].at_j == tcr->tcBU[j].at_j)) ||
495 ((tcr->tcBU[i].at_i == tcr->tcBU[j].at_j) &&
496 (tcr->tcBU[i].at_j == tcr->tcBU[j].at_i)))
497 tcr->tcBU[j].bPrint=FALSE;
507 done_warning(wi,FARGS);