1 /* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
11 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
12 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
13 * Copyright (c) 2001-2004, The GROMACS development team,
14 * check out http://www.gromacs.org for more information.
16 * This program is free software; you can redistribute it and/or
17 * modify it under the terms of the GNU General Public License
18 * as published by the Free Software Foundation; either version 2
19 * of the License, or (at your option) any later version.
21 * If you want to redistribute modifications, please consider that
22 * scientific software is very special. Version control is crucial -
23 * bugs must be traceable. We will be happy to consider code for
24 * inclusion in the official distribution, but derived work must not
25 * be called official GROMACS. Details are found in the README & COPYING
26 * files - if they are missing, get the official version at www.gromacs.org.
28 * To help us fund GROMACS development, we humbly ask that you cite
29 * the papers on the package - you can find them in the top README file.
31 * For more info, check our website at http://www.gromacs.org
34 * GROwing Monsters And Cloning Shrimps
56 #include "mtop_util.h"
60 typedef struct gmx_constr {
61 int ncon_tot; /* The total number of constraints */
62 int nflexcon; /* The number of flexible constraints */
63 int n_at2con_mt; /* The size of at2con = #moltypes */
64 t_blocka *at2con_mt; /* A list of atoms to constraints */
65 gmx_lincsdata_t lincsd; /* LINCS data */
66 gmx_shakedata_t shaked; /* SHAKE data */
67 gmx_settledata_t settled; /* SETTLE data */
68 int nblocks; /* The number of SHAKE blocks */
69 int *sblock; /* The SHAKE blocks */
70 int sblock_nalloc;/* The allocation size of sblock */
71 real *lagr; /* Lagrange multipliers for SHAKE */
72 int lagr_nalloc; /* The allocation size of lagr */
73 int maxwarn; /* The maximum number of warnings */
76 gmx_edsam_t ed; /* The essential dynamics data */
78 gmx_mtop_t *warn_mtop; /* Only used for printing warnings */
86 static void *init_vetavars(t_vetavars *vars,
87 gmx_bool constr_deriv,
88 real veta,real vetanew, t_inputrec *ir, gmx_ekindata_t *ekind, gmx_bool bPscal)
93 /* first, set the alpha integrator variable */
94 if ((ir->opts.nrdf[0] > 0) && bPscal)
96 vars->alpha = 1.0 + DIM/((double)ir->opts.nrdf[0]);
100 g = 0.5*veta*ir->delta_t;
101 vars->rscale = exp(g)*series_sinhx(g);
102 g = -0.25*vars->alpha*veta*ir->delta_t;
103 vars->vscale = exp(g)*series_sinhx(g);
104 vars->rvscale = vars->vscale*vars->rscale;
105 vars->veta = vetanew;
109 snew(vars->vscale_nhc,ir->opts.ngtc);
110 if ((ekind==NULL) || (!bPscal))
112 for (i=0;i<ir->opts.ngtc;i++)
114 vars->vscale_nhc[i] = 1;
119 for (i=0;i<ir->opts.ngtc;i++)
121 vars->vscale_nhc[i] = ekind->tcstat[i].vscale_nhc;
127 vars->vscale_nhc = NULL;
133 static void free_vetavars(t_vetavars *vars)
135 if (vars->vscale_nhc != NULL)
137 sfree(vars->vscale_nhc);
141 static int pcomp(const void *p1, const void *p2)
144 atom_id min1,min2,max1,max2;
145 t_sortblock *a1=(t_sortblock *)p1;
146 t_sortblock *a2=(t_sortblock *)p2;
148 db=a1->blocknr-a2->blocknr;
153 min1=min(a1->iatom[1],a1->iatom[2]);
154 max1=max(a1->iatom[1],a1->iatom[2]);
155 min2=min(a2->iatom[1],a2->iatom[2]);
156 max2=max(a2->iatom[1],a2->iatom[2]);
164 static int icomp(const void *p1, const void *p2)
166 atom_id *a1=(atom_id *)p1;
167 atom_id *a2=(atom_id *)p2;
172 int n_flexible_constraints(struct gmx_constr *constr)
177 nflexcon = constr->nflexcon;
184 void too_many_constraint_warnings(int eConstrAlg,int warncount)
186 const char *abort="- aborting to avoid logfile runaway.\n"
187 "This normally happens when your system is not sufficiently equilibrated,"
188 "or if you are changing lambda too fast in free energy simulations.\n";
191 "Too many %s warnings (%d)\n"
192 "If you know what you are doing you can %s"
193 "set the environment variable GMX_MAXCONSTRWARN to -1,\n"
194 "but normally it is better to fix the problem",
195 (eConstrAlg == econtLINCS) ? "LINCS" : "SETTLE",warncount,
196 (eConstrAlg == econtLINCS) ?
197 "adjust the lincs warning threshold in your mdp file\nor " : "\n");
200 static void write_constr_pdb(const char *fn,const char *title,
202 int start,int homenr,t_commrec *cr,
205 char fname[STRLEN],format[STRLEN];
207 int dd_ac0=0,dd_ac1=0,i,ii,resnr;
214 sprintf(fname,"%s_n%d.pdb",fn,cr->sim_nodeid);
215 if (DOMAINDECOMP(cr))
218 dd_get_constraint_range(dd,&dd_ac0,&dd_ac1);
225 sprintf(fname,"%s.pdb",fn);
227 sprintf(format,"%s\n",get_pdbformat());
229 out = gmx_fio_fopen(fname,"w");
231 fprintf(out,"TITLE %s\n",title);
232 gmx_write_pdb_box(out,-1,box);
233 for(i=start; i<start+homenr; i++)
237 if (i >= dd->nat_home && i < dd_ac0)
241 ii = dd->gatindex[i];
247 gmx_mtop_atominfo_global(mtop,ii,&anm,&resnr,&resnm);
248 fprintf(out,format,"ATOM",(ii+1)%100000,
249 anm,resnm,' ',resnr%10000,' ',
250 10*x[i][XX],10*x[i][YY],10*x[i][ZZ]);
252 fprintf(out,"TER\n");
257 static void dump_confs(FILE *fplog,gmx_large_int_t step,gmx_mtop_t *mtop,
258 int start,int homenr,t_commrec *cr,
259 rvec x[],rvec xprime[],matrix box)
261 char buf[256],buf2[22];
263 char *env=getenv("GMX_SUPPRESS_DUMP");
267 sprintf(buf,"step%sb",gmx_step_str(step,buf2));
268 write_constr_pdb(buf,"initial coordinates",
269 mtop,start,homenr,cr,x,box);
270 sprintf(buf,"step%sc",gmx_step_str(step,buf2));
271 write_constr_pdb(buf,"coordinates after constraining",
272 mtop,start,homenr,cr,xprime,box);
275 fprintf(fplog,"Wrote pdb files with previous and current coordinates\n");
277 fprintf(stderr,"Wrote pdb files with previous and current coordinates\n");
280 static void pr_sortblock(FILE *fp,const char *title,int nsb,t_sortblock sb[])
284 fprintf(fp,"%s\n",title);
285 for(i=0; (i<nsb); i++)
286 fprintf(fp,"i: %5d, iatom: (%5d %5d %5d), blocknr: %5d\n",
287 i,sb[i].iatom[0],sb[i].iatom[1],sb[i].iatom[2],
291 gmx_bool constrain(FILE *fplog,gmx_bool bLog,gmx_bool bEner,
292 struct gmx_constr *constr,
293 t_idef *idef,t_inputrec *ir,gmx_ekindata_t *ekind,
295 gmx_large_int_t step,int delta_step,
297 rvec *x,rvec *xprime,rvec *min_proj,matrix box,
298 real lambda,real *dvdlambda,
300 t_nrnb *nrnb,int econq,gmx_bool bPscal,real veta, real vetanew)
303 int start,homenr,nrend;
308 real invdt,vir_fac,t;
315 if (econq == econqForceDispl && !EI_ENERGY_MINIMIZATION(ir->eI))
317 gmx_incons("constrain called for forces displacements while not doing energy minimization, can not do this while the LINCS and SETTLE constraint connection matrices are mass weighted");
325 nrend = start+homenr;
327 /* set constants for pressure control integration */
328 init_vetavars(&vetavar,econq!=econqCoord,
329 veta,vetanew,ir,ekind,bPscal);
331 if (ir->delta_t == 0)
337 invdt = 1/ir->delta_t;
340 if (ir->efep != efepNO && EI_DYNAMICS(ir->eI))
342 /* Set the constraint lengths for the step at which this configuration
343 * is meant to be. The invmasses should not be changed.
345 lambda += delta_step*ir->fepvals->delta_lambda;
356 bOK = constrain_lincs(fplog,bLog,bEner,ir,step,constr->lincsd,md,cr,
357 x,xprime,min_proj,box,lambda,dvdlambda,
358 invdt,v,vir!=NULL,rmdr,
360 constr->maxwarn,&constr->warncount_lincs);
361 if (!bOK && constr->maxwarn >= 0)
365 fprintf(fplog,"Constraint error in algorithm %s at step %s\n",
366 econstr_names[econtLINCS],gmx_step_str(step,buf));
372 if (constr->nblocks > 0)
376 bOK = bshakef(fplog,constr->shaked,
377 homenr,md->invmass,constr->nblocks,constr->sblock,
378 idef,ir,box,x,xprime,nrnb,
379 constr->lagr,lambda,dvdlambda,
380 invdt,v,vir!=NULL,rmdr,constr->maxwarn>=0,econq,
384 bOK = bshakef(fplog,constr->shaked,
385 homenr,md->invmass,constr->nblocks,constr->sblock,
386 idef,ir,box,x,min_proj,nrnb,
387 constr->lagr,lambda,dvdlambda,
388 invdt,NULL,vir!=NULL,rmdr,constr->maxwarn>=0,econq,
392 gmx_fatal(FARGS,"Internal error, SHAKE called for constraining something else than coordinates");
396 if (!bOK && constr->maxwarn >= 0)
400 fprintf(fplog,"Constraint error in algorithm %s at step %s\n",
401 econstr_names[econtSHAKE],gmx_step_str(step,buf));
407 settle = &idef->il[F_SETTLE];
410 nsettle = settle->nr/4;
415 csettle(constr->settled,
416 nsettle,settle->iatoms,x[0],xprime[0],
417 invdt,v[0],vir!=NULL,rmdr,&error,&vetavar);
418 inc_nrnb(nrnb,eNR_SETTLE,nsettle);
421 inc_nrnb(nrnb,eNR_CONSTR_V,nsettle*3);
425 inc_nrnb(nrnb,eNR_CONSTR_VIR,nsettle*3);
429 if (!bOK && constr->maxwarn >= 0)
433 "\nstep " gmx_large_int_pfmt ": Water molecule starting at atom %d can not be "
434 "settled.\nCheck for bad contacts and/or reduce the timestep if appropriate.\n",
435 step,ddglatnr(cr->dd,settle->iatoms[error*4+1]));
438 fprintf(fplog,"%s",buf);
440 fprintf(stderr,"%s",buf);
441 constr->warncount_settle++;
442 if (constr->warncount_settle > constr->maxwarn)
444 too_many_constraint_warnings(-1,constr->warncount_settle);
451 case econqForceDispl:
452 settle_proj(fplog,constr->settled,econq,
453 nsettle,settle->iatoms,x,
454 xprime,min_proj,vir!=NULL,rmdr,&vetavar);
455 /* This is an overestimate */
456 inc_nrnb(nrnb,eNR_SETTLE,nsettle);
458 case econqDeriv_FlexCon:
459 /* Nothing to do, since the are no flexible constraints in settles */
462 gmx_incons("Unknown constraint quantity for settle");
467 free_vetavars(&vetavar);
474 vir_fac = 0.5/(ir->delta_t*ir->delta_t);
477 vir_fac = 0.5/ir->delta_t;
480 case econqForceDispl:
485 gmx_incons("Unsupported constraint quantity for virial");
490 vir_fac *= 2; /* only constraining over half the distance here */
496 (*vir)[i][j] = vir_fac*rmdr[i][j];
503 dump_confs(fplog,step,constr->warn_mtop,start,homenr,cr,x,xprime,box);
506 if (econq == econqCoord)
508 if (ir->ePull == epullCONSTRAINT)
510 if (EI_DYNAMICS(ir->eI))
512 t = ir->init_t + (step + delta_step)*ir->delta_t;
518 set_pbc(&pbc,ir->ePBC,box);
519 pull_constraint(ir->pull,md,&pbc,cr,ir->delta_t,t,x,xprime,v,*vir);
521 if (constr->ed && delta_step > 0)
523 /* apply the essential dynamcs constraints here */
524 do_edsam(ir,step,md,cr,xprime,v,box,constr->ed);
531 real *constr_rmsd_data(struct gmx_constr *constr)
534 return lincs_rmsd_data(constr->lincsd);
539 real constr_rmsd(struct gmx_constr *constr,gmx_bool bSD2)
542 return lincs_rmsd(constr->lincsd,bSD2);
547 static void make_shake_sblock_pd(struct gmx_constr *constr,
548 t_idef *idef,t_mdatoms *md)
557 /* Since we are processing the local topology,
558 * the F_CONSTRNC ilist has been concatenated to the F_CONSTR ilist.
560 ncons = idef->il[F_CONSTR].nr/3;
562 init_blocka(&sblocks);
563 gen_sblocks(NULL,md->start,md->start+md->homenr,idef,&sblocks,FALSE);
566 bstart=(idef->nodeid > 0) ? blocks->multinr[idef->nodeid-1] : 0;
567 nblocks=blocks->multinr[idef->nodeid] - bstart;
570 constr->nblocks = sblocks.nr;
572 fprintf(debug,"ncons: %d, bstart: %d, nblocks: %d\n",
573 ncons,bstart,constr->nblocks);
575 /* Calculate block number for each atom */
576 inv_sblock = make_invblocka(&sblocks,md->nr);
578 done_blocka(&sblocks);
580 /* Store the block number in temp array and
581 * sort the constraints in order of the sblock number
582 * and the atom numbers, really sorting a segment of the array!
585 pr_idef(fplog,0,"Before Sort",idef);
587 iatom=idef->il[F_CONSTR].iatoms;
589 for(i=0; (i<ncons); i++,iatom+=3) {
591 sb[i].iatom[m] = iatom[m];
592 sb[i].blocknr = inv_sblock[iatom[1]];
595 /* Now sort the blocks */
597 pr_sortblock(debug,"Before sorting",ncons,sb);
598 fprintf(debug,"Going to sort constraints\n");
601 qsort(sb,ncons,(size_t)sizeof(*sb),pcomp);
604 pr_sortblock(debug,"After sorting",ncons,sb);
607 iatom=idef->il[F_CONSTR].iatoms;
608 for(i=0; (i<ncons); i++,iatom+=3)
610 iatom[m]=sb[i].iatom[m];
612 pr_idef(fplog,0,"After Sort",idef);
616 snew(constr->sblock,constr->nblocks+1);
618 for(i=0; (i<ncons); i++) {
619 if (sb[i].blocknr != bnr) {
621 constr->sblock[j++]=3*i;
625 constr->sblock[j++] = 3*ncons;
627 if (j != (constr->nblocks+1)) {
628 fprintf(stderr,"bstart: %d\n",bstart);
629 fprintf(stderr,"j: %d, nblocks: %d, ncons: %d\n",
630 j,constr->nblocks,ncons);
631 for(i=0; (i<ncons); i++)
632 fprintf(stderr,"i: %5d sb[i].blocknr: %5u\n",i,sb[i].blocknr);
633 for(j=0; (j<=constr->nblocks); j++)
634 fprintf(stderr,"sblock[%3d]=%5d\n",j,(int)constr->sblock[j]);
635 gmx_fatal(FARGS,"DEATH HORROR: "
636 "sblocks does not match idef->il[F_CONSTR]");
642 static void make_shake_sblock_dd(struct gmx_constr *constr,
643 t_ilist *ilcon,t_block *cgs,
649 if (dd->ncg_home+1 > constr->sblock_nalloc) {
650 constr->sblock_nalloc = over_alloc_dd(dd->ncg_home+1);
651 srenew(constr->sblock,constr->sblock_nalloc);
655 iatom = ilcon->iatoms;
658 for(c=0; c<ncons; c++) {
659 if (c == 0 || iatom[1] >= cgs->index[cg+1]) {
660 constr->sblock[constr->nblocks++] = 3*c;
661 while (iatom[1] >= cgs->index[cg+1])
666 constr->sblock[constr->nblocks] = 3*ncons;
669 t_blocka make_at2con(int start,int natoms,
670 t_ilist *ilist,t_iparams *iparams,
671 gmx_bool bDynamics,int *nflexiblecons)
673 int *count,ncon,con,con_tot,nflexcon,ftype,i,a;
680 for(ftype=F_CONSTR; ftype<=F_CONSTRNC; ftype++) {
681 ncon = ilist[ftype].nr/3;
682 ia = ilist[ftype].iatoms;
683 for(con=0; con<ncon; con++) {
684 bFlexCon = (iparams[ia[0]].constr.dA == 0 &&
685 iparams[ia[0]].constr.dB == 0);
688 if (bDynamics || !bFlexCon) {
697 *nflexiblecons = nflexcon;
700 at2con.nalloc_index = at2con.nr+1;
701 snew(at2con.index,at2con.nalloc_index);
703 for(a=0; a<natoms; a++) {
704 at2con.index[a+1] = at2con.index[a] + count[a];
707 at2con.nra = at2con.index[natoms];
708 at2con.nalloc_a = at2con.nra;
709 snew(at2con.a,at2con.nalloc_a);
711 /* The F_CONSTRNC constraints have constraint numbers
712 * that continue after the last F_CONSTR constraint.
715 for(ftype=F_CONSTR; ftype<=F_CONSTRNC; ftype++) {
716 ncon = ilist[ftype].nr/3;
717 ia = ilist[ftype].iatoms;
718 for(con=0; con<ncon; con++) {
719 bFlexCon = (iparams[ia[0]].constr.dA == 0 &&
720 iparams[ia[0]].constr.dB == 0);
721 if (bDynamics || !bFlexCon) {
724 at2con.a[at2con.index[a]+count[a]++] = con_tot;
737 void set_constraints(struct gmx_constr *constr,
738 gmx_localtop_t *top,t_inputrec *ir,
739 t_mdatoms *md,t_commrec *cr)
748 if (constr->ncon_tot > 0)
750 /* We are using the local topology,
751 * so there are only F_CONSTR constraints.
753 ncons = idef->il[F_CONSTR].nr/3;
755 /* With DD we might also need to call LINCS with ncons=0 for
756 * communicating coordinates to other nodes that do have constraints.
758 if (ir->eConstrAlg == econtLINCS)
760 set_lincs(idef,md,EI_DYNAMICS(ir->eI),cr,constr->lincsd);
762 if (ir->eConstrAlg == econtSHAKE)
766 make_shake_sblock_dd(constr,&idef->il[F_CONSTR],&top->cgs,cr->dd);
770 make_shake_sblock_pd(constr,idef,md);
772 if (ncons > constr->lagr_nalloc)
774 constr->lagr_nalloc = over_alloc_dd(ncons);
775 srenew(constr->lagr,constr->lagr_nalloc);
780 if (idef->il[F_SETTLE].nr > 0 && constr->settled == NULL)
782 settle = &idef->il[F_SETTLE];
783 iO = settle->iatoms[1];
784 iH = settle->iatoms[2];
786 settle_init(md->massT[iO],md->massT[iH],
787 md->invmass[iO],md->invmass[iH],
788 idef->iparams[settle->iatoms[0]].settle.doh,
789 idef->iparams[settle->iatoms[0]].settle.dhh);
792 /* Make a selection of the local atoms for essential dynamics */
793 if (constr->ed && cr->dd)
795 dd_make_local_ed_indices(cr->dd,constr->ed);
799 static void constr_recur(t_blocka *at2con,
800 t_ilist *ilist,t_iparams *iparams,gmx_bool bTopB,
801 int at,int depth,int nc,int *path,
802 real r0,real r1,real *r2max,
814 ncon1 = ilist[F_CONSTR].nr/3;
815 ia1 = ilist[F_CONSTR].iatoms;
816 ia2 = ilist[F_CONSTRNC].iatoms;
818 /* Loop over all constraints connected to this atom */
819 for(c=at2con->index[at]; c<at2con->index[at+1]; c++) {
821 /* Do not walk over already used constraints */
823 for(a1=0; a1<depth; a1++) {
828 ia = constr_iatomptr(ncon1,ia1,ia2,con);
829 /* Flexible constraints currently have length 0, which is incorrect */
831 len = iparams[ia[0]].constr.dA;
833 len = iparams[ia[0]].constr.dB;
834 /* In the worst case the bond directions alternate */
842 /* Assume angles of 120 degrees between all bonds */
843 if (rn0*rn0 + rn1*rn1 + rn0*rn1 > *r2max) {
844 *r2max = rn0*rn0 + rn1*rn1 + r0*rn1;
846 fprintf(debug,"Found longer constraint distance: r0 %5.3f r1 %5.3f rmax %5.3f\n", rn0,rn1,sqrt(*r2max));
847 for(a1=0; a1<depth; a1++)
848 fprintf(debug," %d %5.3f",
850 iparams[constr_iatomptr(ncon1,ia1,ia2,con)[0]].constr.dA);
851 fprintf(debug," %d %5.3f\n",con,len);
854 /* Limit the number of recursions to 1000*nc,
855 * so a call does not take more than a second,
856 * even for highly connected systems.
858 if (depth + 1 < nc && *count < 1000*nc) {
865 constr_recur(at2con,ilist,iparams,
866 bTopB,a1,depth+1,nc,path,rn0,rn1,r2max,count);
873 static real constr_r_max_moltype(FILE *fplog,
874 gmx_moltype_t *molt,t_iparams *iparams,
877 int natoms,nflexcon,*path,at,count;
880 real r0,r1,r2maxA,r2maxB,rmax,lam0,lam1;
882 if (molt->ilist[F_CONSTR].nr == 0 &&
883 molt->ilist[F_CONSTRNC].nr == 0) {
887 natoms = molt->atoms.nr;
889 at2con = make_at2con(0,natoms,molt->ilist,iparams,
890 EI_DYNAMICS(ir->eI),&nflexcon);
891 snew(path,1+ir->nProjOrder);
892 for(at=0; at<1+ir->nProjOrder; at++)
896 for(at=0; at<natoms; at++) {
901 constr_recur(&at2con,molt->ilist,iparams,
902 FALSE,at,0,1+ir->nProjOrder,path,r0,r1,&r2maxA,&count);
904 if (ir->efep == efepNO) {
908 for(at=0; at<natoms; at++) {
912 constr_recur(&at2con,molt->ilist,iparams,
913 TRUE,at,0,1+ir->nProjOrder,path,r0,r1,&r2maxB,&count);
915 lam0 = ir->fepvals->init_lambda;
916 if (EI_DYNAMICS(ir->eI))
917 lam0 += ir->init_step*ir->fepvals->delta_lambda;
918 rmax = (1 - lam0)*sqrt(r2maxA) + lam0*sqrt(r2maxB);
919 if (EI_DYNAMICS(ir->eI)) {
920 lam1 = ir->fepvals->init_lambda + (ir->init_step + ir->nsteps)*ir->fepvals->delta_lambda;
921 rmax = max(rmax,(1 - lam1)*sqrt(r2maxA) + lam1*sqrt(r2maxB));
925 done_blocka(&at2con);
931 real constr_r_max(FILE *fplog,gmx_mtop_t *mtop,t_inputrec *ir)
937 for(mt=0; mt<mtop->nmoltype; mt++) {
939 constr_r_max_moltype(fplog,&mtop->moltype[mt],
940 mtop->ffparams.iparams,ir));
944 fprintf(fplog,"Maximum distance for %d constraints, at 120 deg. angles, all-trans: %.3f nm\n",1+ir->nProjOrder,rmax);
949 gmx_constr_t init_constraints(FILE *fplog,
950 gmx_mtop_t *mtop,t_inputrec *ir,
951 gmx_edsam_t ed,t_state *state,
954 int ncon,nset,nmol,settle_type,i,natoms,mt,nflexcon;
955 struct gmx_constr *constr;
958 gmx_mtop_ilistloop_t iloop;
961 gmx_mtop_ftype_count(mtop,F_CONSTR) +
962 gmx_mtop_ftype_count(mtop,F_CONSTRNC);
963 nset = gmx_mtop_ftype_count(mtop,F_SETTLE);
965 if (ncon+nset == 0 && ir->ePull != epullCONSTRAINT && ed == NULL)
972 constr->ncon_tot = ncon;
973 constr->nflexcon = 0;
976 constr->n_at2con_mt = mtop->nmoltype;
977 snew(constr->at2con_mt,constr->n_at2con_mt);
978 for(mt=0; mt<mtop->nmoltype; mt++)
980 constr->at2con_mt[mt] = make_at2con(0,mtop->moltype[mt].atoms.nr,
981 mtop->moltype[mt].ilist,
982 mtop->ffparams.iparams,
983 EI_DYNAMICS(ir->eI),&nflexcon);
984 for(i=0; i<mtop->nmolblock; i++)
986 if (mtop->molblock[i].type == mt)
988 constr->nflexcon += mtop->molblock[i].nmol*nflexcon;
993 if (constr->nflexcon > 0)
997 fprintf(fplog,"There are %d flexible constraints\n",
999 if (ir->fc_stepsize == 0)
1002 "WARNING: step size for flexible constraining = 0\n"
1003 " All flexible constraints will be rigid.\n"
1004 " Will try to keep all flexible constraints at their original length,\n"
1005 " but the lengths may exhibit some drift.\n\n");
1006 constr->nflexcon = 0;
1009 if (constr->nflexcon > 0)
1011 please_cite(fplog,"Hess2002");
1015 if (ir->eConstrAlg == econtLINCS)
1017 constr->lincsd = init_lincs(fplog,mtop,
1018 constr->nflexcon,constr->at2con_mt,
1019 DOMAINDECOMP(cr) && cr->dd->bInterCGcons,
1020 ir->nLincsIter,ir->nProjOrder);
1023 if (ir->eConstrAlg == econtSHAKE) {
1024 if (DOMAINDECOMP(cr) && cr->dd->bInterCGcons)
1026 gmx_fatal(FARGS,"SHAKE is not supported with domain decomposition and constraint that cross charge group boundaries, use LINCS");
1028 if (constr->nflexcon)
1030 gmx_fatal(FARGS,"For this system also velocities and/or forces need to be constrained, this can not be done with SHAKE, you should select LINCS");
1032 please_cite(fplog,"Ryckaert77a");
1035 please_cite(fplog,"Barth95a");
1038 constr->shaked = shake_init();
1043 please_cite(fplog,"Miyamoto92a");
1045 /* Check that we have only one settle type */
1047 iloop = gmx_mtop_ilistloop_init(mtop);
1048 while (gmx_mtop_ilistloop_next(iloop,&ilist,&nmol))
1050 for (i=0; i<ilist[F_SETTLE].nr; i+=4)
1052 if (settle_type == -1)
1054 settle_type = ilist[F_SETTLE].iatoms[i];
1056 else if (ilist[F_SETTLE].iatoms[i] != settle_type)
1059 "The [molecules] section of your topology specifies more than one block of\n"
1060 "a [moleculetype] with a [settles] block. Only one such is allowed. If you\n"
1061 "are trying to partition your solvent into different *groups* (e.g. for\n"
1062 "freezing, T-coupling, etc.) then you are using the wrong approach. Index\n"
1063 "files specify groups. Otherwise, you may wish to change the least-used\n"
1064 "block of molecules with SETTLE constraints into 3 normal constraints.");
1070 constr->maxwarn = 999;
1071 env = getenv("GMX_MAXCONSTRWARN");
1074 constr->maxwarn = 0;
1075 sscanf(env,"%d",&constr->maxwarn);
1079 "Setting the maximum number of constraint warnings to %d\n",
1085 "Setting the maximum number of constraint warnings to %d\n",
1089 if (constr->maxwarn < 0 && fplog)
1091 fprintf(fplog,"maxwarn < 0, will not stop on constraint errors\n");
1093 constr->warncount_lincs = 0;
1094 constr->warncount_settle = 0;
1096 /* Initialize the essential dynamics sampling.
1097 * Put the pointer to the ED struct in constr */
1101 init_edsam(mtop,ir,cr,ed,state->x,state->box);
1104 constr->warn_mtop = mtop;
1109 t_blocka *atom2constraints_moltype(gmx_constr_t constr)
1111 return constr->at2con_mt;
1115 gmx_bool inter_charge_group_constraints(gmx_mtop_t *mtop)
1117 const gmx_moltype_t *molt;
1121 int nat,*at2cg,cg,a,ftype,i;
1125 for(mb=0; mb<mtop->nmolblock && !bInterCG; mb++) {
1126 molt = &mtop->moltype[mtop->molblock[mb].type];
1128 if (molt->ilist[F_CONSTR].nr > 0 ||
1129 molt->ilist[F_CONSTRNC].nr > 0) {
1131 snew(at2cg,molt->atoms.nr);
1132 for(cg=0; cg<cgs->nr; cg++) {
1133 for(a=cgs->index[cg]; a<cgs->index[cg+1]; a++)
1137 for(ftype=F_CONSTR; ftype<=F_CONSTRNC; ftype++) {
1138 il = &molt->ilist[ftype];
1139 for(i=0; i<il->nr && !bInterCG; i+=3) {
1140 if (at2cg[il->iatoms[i+1]] != at2cg[il->iatoms[i+2]])
1151 /* helper functions for andersen temperature control, because the
1152 * gmx_constr construct is only defined in constr.c. Return the list
1153 * of blocks (get_sblock) and the number of blocks (get_nblocks). */
1155 extern int *get_sblock(struct gmx_constr *constr)
1157 return constr->sblock;
1160 extern int get_nblocks(struct gmx_constr *constr)
1162 return constr->nblocks;