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56 #include "mtop_util.h"
59 typedef struct gmx_constr {
60 int ncon_tot; /* The total number of constraints */
61 int nflexcon; /* The number of flexible constraints */
62 int n_at2con_mt; /* The size of at2con = #moltypes */
63 t_blocka *at2con_mt; /* A list of atoms to constraints */
64 gmx_lincsdata_t lincsd; /* LINCS data */
65 gmx_shakedata_t shaked; /* SHAKE data */
66 gmx_settledata_t settled; /* SETTLE data */
67 int nblocks; /* The number of SHAKE blocks */
68 int *sblock; /* The SHAKE blocks */
69 int sblock_nalloc;/* The allocation size of sblock */
70 real *lagr; /* Lagrange multipliers for SHAKE */
71 int lagr_nalloc; /* The allocation size of lagr */
72 int maxwarn; /* The maximum number of warnings */
75 gmx_edsam_t ed; /* The essential dynamics data */
77 gmx_mtop_t *warn_mtop; /* Only used for printing warnings */
85 static t_vetavars *init_vetavars(real veta,real vetanew, t_inputrec *ir, gmx_ekindata_t *ekind, gmx_bool bPscal)
92 snew(vars->vscale_nhc,ir->opts.ngtc);
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;
106 if ((ekind==NULL) || (!bPscal))
108 for (i=0;i<ir->opts.ngtc;i++)
110 vars->vscale_nhc[i] = 1;
113 for (i=0;i<ir->opts.ngtc;i++)
115 vars->vscale_nhc[i] = ekind->tcstat[i].vscale_nhc;
121 static void free_vetavars(t_vetavars *vars)
123 sfree(vars->vscale_nhc);
127 static int pcomp(const void *p1, const void *p2)
130 atom_id min1,min2,max1,max2;
131 t_sortblock *a1=(t_sortblock *)p1;
132 t_sortblock *a2=(t_sortblock *)p2;
134 db=a1->blocknr-a2->blocknr;
139 min1=min(a1->iatom[1],a1->iatom[2]);
140 max1=max(a1->iatom[1],a1->iatom[2]);
141 min2=min(a2->iatom[1],a2->iatom[2]);
142 max2=max(a2->iatom[1],a2->iatom[2]);
150 static int icomp(const void *p1, const void *p2)
152 atom_id *a1=(atom_id *)p1;
153 atom_id *a2=(atom_id *)p2;
158 int n_flexible_constraints(struct gmx_constr *constr)
163 nflexcon = constr->nflexcon;
170 void too_many_constraint_warnings(int eConstrAlg,int warncount)
172 const char *abort="- aborting to avoid logfile runaway.\n"
173 "This normally happens when your system is not sufficiently equilibrated,"
174 "or if you are changing lambda too fast in free energy simulations.\n";
177 "Too many %s warnings (%d)\n"
178 "If you know what you are doing you can %s"
179 "set the environment variable GMX_MAXCONSTRWARN to -1,\n"
180 "but normally it is better to fix the problem",
181 (eConstrAlg == econtLINCS) ? "LINCS" : "SETTLE",warncount,
182 (eConstrAlg == econtLINCS) ?
183 "adjust the lincs warning threshold in your mdp file\nor " : "\n");
186 static void write_constr_pdb(const char *fn,const char *title,
188 int start,int homenr,t_commrec *cr,
191 char fname[STRLEN],format[STRLEN];
193 int dd_ac0=0,dd_ac1=0,i,ii,resnr;
200 sprintf(fname,"%s_n%d.pdb",fn,cr->sim_nodeid);
201 if (DOMAINDECOMP(cr))
204 dd_get_constraint_range(dd,&dd_ac0,&dd_ac1);
211 sprintf(fname,"%s.pdb",fn);
213 sprintf(format,"%s\n",pdbformat);
215 out = gmx_fio_fopen(fname,"w");
217 fprintf(out,"TITLE %s\n",title);
218 gmx_write_pdb_box(out,-1,box);
219 for(i=start; i<start+homenr; i++)
223 if (i >= dd->nat_home && i < dd_ac0)
227 ii = dd->gatindex[i];
233 gmx_mtop_atominfo_global(mtop,ii,&anm,&resnr,&resnm);
234 fprintf(out,format,"ATOM",(ii+1)%100000,
235 anm,resnm,' ',resnr%10000,' ',
236 10*x[i][XX],10*x[i][YY],10*x[i][ZZ]);
238 fprintf(out,"TER\n");
243 static void dump_confs(FILE *fplog,gmx_large_int_t step,gmx_mtop_t *mtop,
244 int start,int homenr,t_commrec *cr,
245 rvec x[],rvec xprime[],matrix box)
247 char buf[256],buf2[22];
249 char *env=getenv("GMX_SUPPRESS_DUMP");
253 sprintf(buf,"step%sb",gmx_step_str(step,buf2));
254 write_constr_pdb(buf,"initial coordinates",
255 mtop,start,homenr,cr,x,box);
256 sprintf(buf,"step%sc",gmx_step_str(step,buf2));
257 write_constr_pdb(buf,"coordinates after constraining",
258 mtop,start,homenr,cr,xprime,box);
261 fprintf(fplog,"Wrote pdb files with previous and current coordinates\n");
263 fprintf(stderr,"Wrote pdb files with previous and current coordinates\n");
266 static void pr_sortblock(FILE *fp,const char *title,int nsb,t_sortblock sb[])
270 fprintf(fp,"%s\n",title);
271 for(i=0; (i<nsb); i++)
272 fprintf(fp,"i: %5d, iatom: (%5d %5d %5d), blocknr: %5d\n",
273 i,sb[i].iatom[0],sb[i].iatom[1],sb[i].iatom[2],
277 gmx_bool constrain(FILE *fplog,gmx_bool bLog,gmx_bool bEner,
278 struct gmx_constr *constr,
279 t_idef *idef,t_inputrec *ir,gmx_ekindata_t *ekind,
281 gmx_large_int_t step,int delta_step,
283 rvec *x,rvec *xprime,rvec *min_proj,matrix box,
284 real lambda,real *dvdlambda,
286 t_nrnb *nrnb,int econq,gmx_bool bPscal,real veta, real vetanew)
289 int start,homenr,nrend;
294 real invdt,vir_fac,t;
301 if (econq == econqForceDispl && !EI_ENERGY_MINIMIZATION(ir->eI))
303 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");
311 nrend = start+homenr;
313 /* set constants for pressure control integration */
314 vetavar = init_vetavars(veta,vetanew,ir,ekind,bPscal);
316 if (ir->delta_t == 0)
322 invdt = 1/ir->delta_t;
325 if (ir->efep != efepNO && EI_DYNAMICS(ir->eI))
327 /* Set the constraint lengths for the step at which this configuration
328 * is meant to be. The invmasses should not be changed.
330 lambda += delta_step*ir->delta_lambda;
341 bOK = constrain_lincs(fplog,bLog,bEner,ir,step,constr->lincsd,md,cr,
342 x,xprime,min_proj,box,lambda,dvdlambda,
343 invdt,v,vir!=NULL,rmdr,
345 constr->maxwarn,&constr->warncount_lincs);
346 if (!bOK && constr->maxwarn >= 0)
350 fprintf(fplog,"Constraint error in algorithm %s at step %s\n",
351 econstr_names[econtLINCS],gmx_step_str(step,buf));
357 if (constr->nblocks > 0)
361 bOK = bshakef(fplog,constr->shaked,
362 homenr,md->invmass,constr->nblocks,constr->sblock,
363 idef,ir,box,x,xprime,nrnb,
364 constr->lagr,lambda,dvdlambda,
365 invdt,v,vir!=NULL,rmdr,constr->maxwarn>=0,econq,vetavar);
368 bOK = bshakef(fplog,constr->shaked,
369 homenr,md->invmass,constr->nblocks,constr->sblock,
370 idef,ir,box,x,min_proj,nrnb,
371 constr->lagr,lambda,dvdlambda,
372 invdt,NULL,vir!=NULL,rmdr,constr->maxwarn>=0,econq,vetavar);
375 gmx_fatal(FARGS,"Internal error, SHAKE called for constraining something else than coordinates");
379 if (!bOK && constr->maxwarn >= 0)
383 fprintf(fplog,"Constraint error in algorithm %s at step %s\n",
384 econstr_names[econtSHAKE],gmx_step_str(step,buf));
390 settle = &idef->il[F_SETTLE];
393 nsettle = settle->nr/2;
398 csettle(constr->settled,
399 nsettle,settle->iatoms,x[0],xprime[0],
400 invdt,v[0],vir!=NULL,rmdr,&error,vetavar);
401 inc_nrnb(nrnb,eNR_SETTLE,nsettle);
404 inc_nrnb(nrnb,eNR_CONSTR_V,nsettle*3);
408 inc_nrnb(nrnb,eNR_CONSTR_VIR,nsettle*3);
412 if (!bOK && constr->maxwarn >= 0)
416 "\nstep " gmx_large_int_pfmt ": Water molecule starting at atom %d can not be "
417 "settled.\nCheck for bad contacts and/or reduce the timestep if appropriate.\n",
418 step,ddglatnr(cr->dd,settle->iatoms[error*2+1]));
421 fprintf(fplog,"%s",buf);
423 fprintf(stderr,"%s",buf);
424 constr->warncount_settle++;
425 if (constr->warncount_settle > constr->maxwarn)
427 too_many_constraint_warnings(-1,constr->warncount_settle);
434 case econqForceDispl:
435 settle_proj(fplog,constr->settled,econq,
436 nsettle,settle->iatoms,x,
437 xprime,min_proj,vir!=NULL,rmdr,vetavar);
438 /* This is an overestimate */
439 inc_nrnb(nrnb,eNR_SETTLE,nsettle);
441 case econqDeriv_FlexCon:
442 /* Nothing to do, since the are no flexible constraints in settles */
445 gmx_incons("Unknown constraint quantity for settle");
450 free_vetavars(vetavar);
457 vir_fac = 0.5/(ir->delta_t*ir->delta_t);
460 vir_fac = 0.5/ir->delta_t;
463 case econqForceDispl:
468 gmx_incons("Unsupported constraint quantity for virial");
473 vir_fac *= 2; /* only constraining over half the distance here */
479 (*vir)[i][j] = vir_fac*rmdr[i][j];
486 dump_confs(fplog,step,constr->warn_mtop,start,homenr,cr,x,xprime,box);
489 if (econq == econqCoord)
491 if (ir->ePull == epullCONSTRAINT)
493 if (EI_DYNAMICS(ir->eI))
495 t = ir->init_t + (step + delta_step)*ir->delta_t;
501 set_pbc(&pbc,ir->ePBC,box);
502 pull_constraint(ir->pull,md,&pbc,cr,ir->delta_t,t,x,xprime,v,*vir);
504 if (constr->ed && delta_step > 0)
506 /* apply the essential dynamcs constraints here */
507 do_edsam(ir,step,md,cr,xprime,v,box,constr->ed);
514 real *constr_rmsd_data(struct gmx_constr *constr)
517 return lincs_rmsd_data(constr->lincsd);
522 real constr_rmsd(struct gmx_constr *constr,gmx_bool bSD2)
525 return lincs_rmsd(constr->lincsd,bSD2);
530 static void make_shake_sblock_pd(struct gmx_constr *constr,
531 t_idef *idef,t_mdatoms *md)
540 /* Since we are processing the local topology,
541 * the F_CONSTRNC ilist has been concatenated to the F_CONSTR ilist.
543 ncons = idef->il[F_CONSTR].nr/3;
545 init_blocka(&sblocks);
546 gen_sblocks(NULL,md->start,md->start+md->homenr,idef,&sblocks,FALSE);
549 bstart=(idef->nodeid > 0) ? blocks->multinr[idef->nodeid-1] : 0;
550 nblocks=blocks->multinr[idef->nodeid] - bstart;
553 constr->nblocks = sblocks.nr;
555 fprintf(debug,"ncons: %d, bstart: %d, nblocks: %d\n",
556 ncons,bstart,constr->nblocks);
558 /* Calculate block number for each atom */
559 inv_sblock = make_invblocka(&sblocks,md->nr);
561 done_blocka(&sblocks);
563 /* Store the block number in temp array and
564 * sort the constraints in order of the sblock number
565 * and the atom numbers, really sorting a segment of the array!
568 pr_idef(fplog,0,"Before Sort",idef);
570 iatom=idef->il[F_CONSTR].iatoms;
572 for(i=0; (i<ncons); i++,iatom+=3) {
574 sb[i].iatom[m] = iatom[m];
575 sb[i].blocknr = inv_sblock[iatom[1]];
578 /* Now sort the blocks */
580 pr_sortblock(debug,"Before sorting",ncons,sb);
581 fprintf(debug,"Going to sort constraints\n");
584 qsort(sb,ncons,(size_t)sizeof(*sb),pcomp);
587 pr_sortblock(debug,"After sorting",ncons,sb);
590 iatom=idef->il[F_CONSTR].iatoms;
591 for(i=0; (i<ncons); i++,iatom+=3)
593 iatom[m]=sb[i].iatom[m];
595 pr_idef(fplog,0,"After Sort",idef);
599 snew(constr->sblock,constr->nblocks+1);
601 for(i=0; (i<ncons); i++) {
602 if (sb[i].blocknr != bnr) {
604 constr->sblock[j++]=3*i;
608 constr->sblock[j++] = 3*ncons;
610 if (j != (constr->nblocks+1)) {
611 fprintf(stderr,"bstart: %d\n",bstart);
612 fprintf(stderr,"j: %d, nblocks: %d, ncons: %d\n",
613 j,constr->nblocks,ncons);
614 for(i=0; (i<ncons); i++)
615 fprintf(stderr,"i: %5d sb[i].blocknr: %5u\n",i,sb[i].blocknr);
616 for(j=0; (j<=constr->nblocks); j++)
617 fprintf(stderr,"sblock[%3d]=%5d\n",j,(int)constr->sblock[j]);
618 gmx_fatal(FARGS,"DEATH HORROR: "
619 "sblocks does not match idef->il[F_CONSTR]");
625 static void make_shake_sblock_dd(struct gmx_constr *constr,
626 t_ilist *ilcon,t_block *cgs,
632 if (dd->ncg_home+1 > constr->sblock_nalloc) {
633 constr->sblock_nalloc = over_alloc_dd(dd->ncg_home+1);
634 srenew(constr->sblock,constr->sblock_nalloc);
638 iatom = ilcon->iatoms;
641 for(c=0; c<ncons; c++) {
642 if (c == 0 || iatom[1] >= cgs->index[cg+1]) {
643 constr->sblock[constr->nblocks++] = 3*c;
644 while (iatom[1] >= cgs->index[cg+1])
649 constr->sblock[constr->nblocks] = 3*ncons;
652 t_blocka make_at2con(int start,int natoms,
653 t_ilist *ilist,t_iparams *iparams,
654 gmx_bool bDynamics,int *nflexiblecons)
656 int *count,ncon,con,con_tot,nflexcon,ftype,i,a;
663 for(ftype=F_CONSTR; ftype<=F_CONSTRNC; ftype++) {
664 ncon = ilist[ftype].nr/3;
665 ia = ilist[ftype].iatoms;
666 for(con=0; con<ncon; con++) {
667 bFlexCon = (iparams[ia[0]].constr.dA == 0 &&
668 iparams[ia[0]].constr.dB == 0);
671 if (bDynamics || !bFlexCon) {
680 *nflexiblecons = nflexcon;
683 at2con.nalloc_index = at2con.nr+1;
684 snew(at2con.index,at2con.nalloc_index);
686 for(a=0; a<natoms; a++) {
687 at2con.index[a+1] = at2con.index[a] + count[a];
690 at2con.nra = at2con.index[natoms];
691 at2con.nalloc_a = at2con.nra;
692 snew(at2con.a,at2con.nalloc_a);
694 /* The F_CONSTRNC constraints have constraint numbers
695 * that continue after the last F_CONSTR constraint.
698 for(ftype=F_CONSTR; ftype<=F_CONSTRNC; ftype++) {
699 ncon = ilist[ftype].nr/3;
700 ia = ilist[ftype].iatoms;
701 for(con=0; con<ncon; con++) {
702 bFlexCon = (iparams[ia[0]].constr.dA == 0 &&
703 iparams[ia[0]].constr.dB == 0);
704 if (bDynamics || !bFlexCon) {
707 at2con.a[at2con.index[a]+count[a]++] = con_tot;
720 void set_constraints(struct gmx_constr *constr,
721 gmx_localtop_t *top,t_inputrec *ir,
722 t_mdatoms *md,t_commrec *cr)
731 if (constr->ncon_tot > 0)
733 /* We are using the local topology,
734 * so there are only F_CONSTR constraints.
736 ncons = idef->il[F_CONSTR].nr/3;
738 /* With DD we might also need to call LINCS with ncons=0 for
739 * communicating coordinates to other nodes that do have constraints.
741 if (ir->eConstrAlg == econtLINCS)
743 set_lincs(idef,md,EI_DYNAMICS(ir->eI),cr,constr->lincsd);
745 if (ir->eConstrAlg == econtSHAKE)
749 make_shake_sblock_dd(constr,&idef->il[F_CONSTR],&top->cgs,cr->dd);
753 make_shake_sblock_pd(constr,idef,md);
755 if (ncons > constr->lagr_nalloc)
757 constr->lagr_nalloc = over_alloc_dd(ncons);
758 srenew(constr->lagr,constr->lagr_nalloc);
761 constr->shaked = shake_init();
765 if (idef->il[F_SETTLE].nr > 0 && constr->settled == NULL)
767 settle = &idef->il[F_SETTLE];
768 iO = settle->iatoms[1];
769 iH = settle->iatoms[1]+1;
771 settle_init(md->massT[iO],md->massT[iH],
772 md->invmass[iO],md->invmass[iH],
773 idef->iparams[settle->iatoms[0]].settle.doh,
774 idef->iparams[settle->iatoms[0]].settle.dhh);
777 /* Make a selection of the local atoms for essential dynamics */
778 if (constr->ed && cr->dd)
780 dd_make_local_ed_indices(cr->dd,constr->ed);
784 static void constr_recur(t_blocka *at2con,
785 t_ilist *ilist,t_iparams *iparams,gmx_bool bTopB,
786 int at,int depth,int nc,int *path,
787 real r0,real r1,real *r2max,
799 ncon1 = ilist[F_CONSTR].nr/3;
800 ia1 = ilist[F_CONSTR].iatoms;
801 ia2 = ilist[F_CONSTRNC].iatoms;
803 /* Loop over all constraints connected to this atom */
804 for(c=at2con->index[at]; c<at2con->index[at+1]; c++) {
806 /* Do not walk over already used constraints */
808 for(a1=0; a1<depth; a1++) {
813 ia = constr_iatomptr(ncon1,ia1,ia2,con);
814 /* Flexible constraints currently have length 0, which is incorrect */
816 len = iparams[ia[0]].constr.dA;
818 len = iparams[ia[0]].constr.dB;
819 /* In the worst case the bond directions alternate */
827 /* Assume angles of 120 degrees between all bonds */
828 if (rn0*rn0 + rn1*rn1 + rn0*rn1 > *r2max) {
829 *r2max = rn0*rn0 + rn1*rn1 + r0*rn1;
831 fprintf(debug,"Found longer constraint distance: r0 %5.3f r1 %5.3f rmax %5.3f\n", rn0,rn1,sqrt(*r2max));
832 for(a1=0; a1<depth; a1++)
833 fprintf(debug," %d %5.3f",
835 iparams[constr_iatomptr(ncon1,ia1,ia2,con)[0]].constr.dA);
836 fprintf(debug," %d %5.3f\n",con,len);
839 /* Limit the number of recursions to 1000*nc,
840 * so a call does not take more than a second,
841 * even for highly connected systems.
843 if (depth + 1 < nc && *count < 1000*nc) {
850 constr_recur(at2con,ilist,iparams,
851 bTopB,a1,depth+1,nc,path,rn0,rn1,r2max,count);
858 static real constr_r_max_moltype(FILE *fplog,
859 gmx_moltype_t *molt,t_iparams *iparams,
862 int natoms,nflexcon,*path,at,count;
865 real r0,r1,r2maxA,r2maxB,rmax,lam0,lam1;
867 if (molt->ilist[F_CONSTR].nr == 0 &&
868 molt->ilist[F_CONSTRNC].nr == 0) {
872 natoms = molt->atoms.nr;
874 at2con = make_at2con(0,natoms,molt->ilist,iparams,
875 EI_DYNAMICS(ir->eI),&nflexcon);
876 snew(path,1+ir->nProjOrder);
877 for(at=0; at<1+ir->nProjOrder; at++)
881 for(at=0; at<natoms; at++) {
886 constr_recur(&at2con,molt->ilist,iparams,
887 FALSE,at,0,1+ir->nProjOrder,path,r0,r1,&r2maxA,&count);
889 if (ir->efep == efepNO) {
893 for(at=0; at<natoms; at++) {
897 constr_recur(&at2con,molt->ilist,iparams,
898 TRUE,at,0,1+ir->nProjOrder,path,r0,r1,&r2maxB,&count);
900 lam0 = ir->init_lambda;
901 if (EI_DYNAMICS(ir->eI))
902 lam0 += ir->init_step*ir->delta_lambda;
903 rmax = (1 - lam0)*sqrt(r2maxA) + lam0*sqrt(r2maxB);
904 if (EI_DYNAMICS(ir->eI)) {
905 lam1 = ir->init_lambda + (ir->init_step + ir->nsteps)*ir->delta_lambda;
906 rmax = max(rmax,(1 - lam1)*sqrt(r2maxA) + lam1*sqrt(r2maxB));
910 done_blocka(&at2con);
916 real constr_r_max(FILE *fplog,gmx_mtop_t *mtop,t_inputrec *ir)
922 for(mt=0; mt<mtop->nmoltype; mt++) {
924 constr_r_max_moltype(fplog,&mtop->moltype[mt],
925 mtop->ffparams.iparams,ir));
929 fprintf(fplog,"Maximum distance for %d constraints, at 120 deg. angles, all-trans: %.3f nm\n",1+ir->nProjOrder,rmax);
934 gmx_constr_t init_constraints(FILE *fplog,
935 gmx_mtop_t *mtop,t_inputrec *ir,
936 gmx_edsam_t ed,t_state *state,
939 int ncon,nset,nmol,settle_type,i,natoms,mt,nflexcon;
940 struct gmx_constr *constr;
943 gmx_mtop_ilistloop_t iloop;
946 gmx_mtop_ftype_count(mtop,F_CONSTR) +
947 gmx_mtop_ftype_count(mtop,F_CONSTRNC);
948 nset = gmx_mtop_ftype_count(mtop,F_SETTLE);
950 if (ncon+nset == 0 && ir->ePull != epullCONSTRAINT && ed == NULL)
957 constr->ncon_tot = ncon;
958 constr->nflexcon = 0;
961 constr->n_at2con_mt = mtop->nmoltype;
962 snew(constr->at2con_mt,constr->n_at2con_mt);
963 for(mt=0; mt<mtop->nmoltype; mt++)
965 constr->at2con_mt[mt] = make_at2con(0,mtop->moltype[mt].atoms.nr,
966 mtop->moltype[mt].ilist,
967 mtop->ffparams.iparams,
968 EI_DYNAMICS(ir->eI),&nflexcon);
969 for(i=0; i<mtop->nmolblock; i++)
971 if (mtop->molblock[i].type == mt)
973 constr->nflexcon += mtop->molblock[i].nmol*nflexcon;
978 if (constr->nflexcon > 0)
982 fprintf(fplog,"There are %d flexible constraints\n",
984 if (ir->fc_stepsize == 0)
987 "WARNING: step size for flexible constraining = 0\n"
988 " All flexible constraints will be rigid.\n"
989 " Will try to keep all flexible constraints at their original length,\n"
990 " but the lengths may exhibit some drift.\n\n");
991 constr->nflexcon = 0;
994 if (constr->nflexcon > 0)
996 please_cite(fplog,"Hess2002");
1000 if (ir->eConstrAlg == econtLINCS)
1002 constr->lincsd = init_lincs(fplog,mtop,
1003 constr->nflexcon,constr->at2con_mt,
1004 DOMAINDECOMP(cr) && cr->dd->bInterCGcons,
1005 ir->nLincsIter,ir->nProjOrder);
1008 if (ir->eConstrAlg == econtSHAKE) {
1009 if (DOMAINDECOMP(cr) && cr->dd->bInterCGcons)
1011 gmx_fatal(FARGS,"SHAKE is not supported with domain decomposition and constraint that cross charge group boundaries, use LINCS");
1013 if (constr->nflexcon)
1015 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");
1017 please_cite(fplog,"Ryckaert77a");
1020 please_cite(fplog,"Barth95a");
1026 please_cite(fplog,"Miyamoto92a");
1028 /* Check that we have only one settle type */
1030 iloop = gmx_mtop_ilistloop_init(mtop);
1031 while (gmx_mtop_ilistloop_next(iloop,&ilist,&nmol))
1033 for (i=0; i<ilist[F_SETTLE].nr; i+=2)
1035 if (settle_type == -1)
1037 settle_type = ilist[F_SETTLE].iatoms[i];
1039 else if (ilist[F_SETTLE].iatoms[i] != settle_type)
1041 gmx_fatal(FARGS,"More than one settle type.\n"
1042 "Suggestion: change the least use settle constraints into 3 normal constraints.");
1048 constr->maxwarn = 999;
1049 env = getenv("GMX_MAXCONSTRWARN");
1052 constr->maxwarn = 0;
1053 sscanf(env,"%d",&constr->maxwarn);
1057 "Setting the maximum number of constraint warnings to %d\n",
1063 "Setting the maximum number of constraint warnings to %d\n",
1067 if (constr->maxwarn < 0 && fplog)
1069 fprintf(fplog,"maxwarn < 0, will not stop on constraint errors\n");
1071 constr->warncount_lincs = 0;
1072 constr->warncount_settle = 0;
1074 /* Initialize the essential dynamics sampling.
1075 * Put the pointer to the ED struct in constr */
1079 init_edsam(mtop,ir,cr,ed,state->x,state->box);
1082 constr->warn_mtop = mtop;
1087 t_blocka *atom2constraints_moltype(gmx_constr_t constr)
1089 return constr->at2con_mt;
1093 gmx_bool inter_charge_group_constraints(gmx_mtop_t *mtop)
1095 const gmx_moltype_t *molt;
1099 int nat,*at2cg,cg,a,ftype,i;
1103 for(mb=0; mb<mtop->nmolblock && !bInterCG; mb++) {
1104 molt = &mtop->moltype[mtop->molblock[mb].type];
1106 if (molt->ilist[F_CONSTR].nr > 0 ||
1107 molt->ilist[F_CONSTRNC].nr > 0) {
1109 snew(at2cg,molt->atoms.nr);
1110 for(cg=0; cg<cgs->nr; cg++) {
1111 for(a=cgs->index[cg]; a<cgs->index[cg+1]; a++)
1115 for(ftype=F_CONSTR; ftype<=F_CONSTRNC; ftype++) {
1116 il = &molt->ilist[ftype];
1117 for(i=0; i<il->nr && !bInterCG; i+=3) {
1118 if (at2cg[il->iatoms[i+1]] != at2cg[il->iatoms[i+2]])