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56 #include "mtop_util.h"
58 #include "gmx_omp_nthreads.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 int n_at2settle_mt; /* The size of at2settle = #moltypes */
66 int **at2settle_mt; /* A list of atoms to settles */
67 gmx_bool bInterCGsettles;
68 gmx_lincsdata_t lincsd; /* LINCS data */
69 gmx_shakedata_t shaked; /* SHAKE data */
70 gmx_settledata_t settled; /* SETTLE data */
71 int nblocks; /* The number of SHAKE blocks */
72 int *sblock; /* The SHAKE blocks */
73 int sblock_nalloc;/* The allocation size of sblock */
74 real *lagr; /* Lagrange multipliers for SHAKE */
75 int lagr_nalloc; /* The allocation size of lagr */
76 int maxwarn; /* The maximum number of warnings */
79 gmx_edsam_t ed; /* The essential dynamics data */
81 tensor *vir_r_m_dr_th;/* Thread local working data */
82 int *settle_error; /* Thread local working data */
84 gmx_mtop_t *warn_mtop; /* Only used for printing warnings */
92 static void *init_vetavars(t_vetavars *vars,
93 gmx_bool constr_deriv,
94 real veta,real vetanew, t_inputrec *ir, gmx_ekindata_t *ekind, gmx_bool bPscal)
99 /* first, set the alpha integrator variable */
100 if ((ir->opts.nrdf[0] > 0) && bPscal)
102 vars->alpha = 1.0 + DIM/((double)ir->opts.nrdf[0]);
106 g = 0.5*veta*ir->delta_t;
107 vars->rscale = exp(g)*series_sinhx(g);
108 g = -0.25*vars->alpha*veta*ir->delta_t;
109 vars->vscale = exp(g)*series_sinhx(g);
110 vars->rvscale = vars->vscale*vars->rscale;
111 vars->veta = vetanew;
115 snew(vars->vscale_nhc,ir->opts.ngtc);
116 if ((ekind==NULL) || (!bPscal))
118 for (i=0;i<ir->opts.ngtc;i++)
120 vars->vscale_nhc[i] = 1;
125 for (i=0;i<ir->opts.ngtc;i++)
127 vars->vscale_nhc[i] = ekind->tcstat[i].vscale_nhc;
133 vars->vscale_nhc = NULL;
139 static void free_vetavars(t_vetavars *vars)
141 if (vars->vscale_nhc != NULL)
143 sfree(vars->vscale_nhc);
147 static int pcomp(const void *p1, const void *p2)
150 atom_id min1,min2,max1,max2;
151 t_sortblock *a1=(t_sortblock *)p1;
152 t_sortblock *a2=(t_sortblock *)p2;
154 db=a1->blocknr-a2->blocknr;
159 min1=min(a1->iatom[1],a1->iatom[2]);
160 max1=max(a1->iatom[1],a1->iatom[2]);
161 min2=min(a2->iatom[1],a2->iatom[2]);
162 max2=max(a2->iatom[1],a2->iatom[2]);
170 int n_flexible_constraints(struct gmx_constr *constr)
175 nflexcon = constr->nflexcon;
182 void too_many_constraint_warnings(int eConstrAlg,int warncount)
184 const char *abort="- aborting to avoid logfile runaway.\n"
185 "This normally happens when your system is not sufficiently equilibrated,"
186 "or if you are changing lambda too fast in free energy simulations.\n";
189 "Too many %s warnings (%d)\n"
190 "If you know what you are doing you can %s"
191 "set the environment variable GMX_MAXCONSTRWARN to -1,\n"
192 "but normally it is better to fix the problem",
193 (eConstrAlg == econtLINCS) ? "LINCS" : "SETTLE",warncount,
194 (eConstrAlg == econtLINCS) ?
195 "adjust the lincs warning threshold in your mdp file\nor " : "\n");
198 static void write_constr_pdb(const char *fn,const char *title,
200 int start,int homenr,t_commrec *cr,
203 char fname[STRLEN],format[STRLEN];
205 int dd_ac0=0,dd_ac1=0,i,ii,resnr;
212 sprintf(fname,"%s_n%d.pdb",fn,cr->sim_nodeid);
213 if (DOMAINDECOMP(cr))
216 dd_get_constraint_range(dd,&dd_ac0,&dd_ac1);
223 sprintf(fname,"%s.pdb",fn);
225 sprintf(format,"%s\n",pdbformat);
227 out = gmx_fio_fopen(fname,"w");
229 fprintf(out,"TITLE %s\n",title);
230 gmx_write_pdb_box(out,-1,box);
231 for(i=start; i<start+homenr; i++)
235 if (i >= dd->nat_home && i < dd_ac0)
239 ii = dd->gatindex[i];
245 gmx_mtop_atominfo_global(mtop,ii,&anm,&resnr,&resnm);
246 fprintf(out,format,"ATOM",(ii+1)%100000,
247 anm,resnm,' ',resnr%10000,' ',
248 10*x[i][XX],10*x[i][YY],10*x[i][ZZ]);
250 fprintf(out,"TER\n");
255 static void dump_confs(FILE *fplog,gmx_large_int_t step,gmx_mtop_t *mtop,
256 int start,int homenr,t_commrec *cr,
257 rvec x[],rvec xprime[],matrix box)
259 char buf[256],buf2[22];
261 char *env=getenv("GMX_SUPPRESS_DUMP");
265 sprintf(buf,"step%sb",gmx_step_str(step,buf2));
266 write_constr_pdb(buf,"initial coordinates",
267 mtop,start,homenr,cr,x,box);
268 sprintf(buf,"step%sc",gmx_step_str(step,buf2));
269 write_constr_pdb(buf,"coordinates after constraining",
270 mtop,start,homenr,cr,xprime,box);
273 fprintf(fplog,"Wrote pdb files with previous and current coordinates\n");
275 fprintf(stderr,"Wrote pdb files with previous and current coordinates\n");
278 static void pr_sortblock(FILE *fp,const char *title,int nsb,t_sortblock sb[])
282 fprintf(fp,"%s\n",title);
283 for(i=0; (i<nsb); i++)
284 fprintf(fp,"i: %5d, iatom: (%5d %5d %5d), blocknr: %5d\n",
285 i,sb[i].iatom[0],sb[i].iatom[1],sb[i].iatom[2],
289 gmx_bool constrain(FILE *fplog,gmx_bool bLog,gmx_bool bEner,
290 struct gmx_constr *constr,
291 t_idef *idef,t_inputrec *ir,gmx_ekindata_t *ekind,
293 gmx_large_int_t step,int delta_step,
295 rvec *x,rvec *xprime,rvec *min_proj,
296 gmx_bool bMolPBC,matrix box,
297 real lambda,real *dvdlambda,
299 t_nrnb *nrnb,int econq,gmx_bool bPscal,
300 real veta, real vetanew)
303 int start,homenr,nrend;
305 int ncons,settle_error;
308 real invdt,vir_fac,t;
316 if (econq == econqForceDispl && !EI_ENERGY_MINIMIZATION(ir->eI))
318 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");
326 nrend = start+homenr;
328 /* set constants for pressure control integration */
329 init_vetavars(&vetavar,econq!=econqCoord,
330 veta,vetanew,ir,ekind,bPscal);
332 if (ir->delta_t == 0)
338 invdt = 1/ir->delta_t;
341 if (ir->efep != efepNO && EI_DYNAMICS(ir->eI))
343 /* Set the constraint lengths for the step at which this configuration
344 * is meant to be. The invmasses should not be changed.
346 lambda += delta_step*ir->fepvals->delta_lambda;
351 clear_mat(vir_r_m_dr);
356 settle = &idef->il[F_SETTLE];
357 nsettle = settle->nr/(1+NRAL(F_SETTLE));
361 nth = gmx_omp_nthreads_get(emntSETTLE);
368 if (nth > 1 && constr->vir_r_m_dr_th == NULL)
370 snew(constr->vir_r_m_dr_th,nth);
371 snew(constr->settle_error,nth);
376 /* We do not need full pbc when constraints do not cross charge groups,
377 * i.e. when dd->constraint_comm==NULL.
378 * Note that PBC for constraints is different from PBC for bondeds.
379 * For constraints there is both forward and backward communication.
381 if (ir->ePBC != epbcNONE &&
382 (cr->dd || bMolPBC) && !(cr->dd && cr->dd->constraint_comm==NULL))
384 /* With pbc=screw the screw has been changed to a shift
385 * by the constraint coordinate communication routine,
386 * so that here we can use normal pbc.
388 pbc_null = set_pbc_dd(&pbc,ir->ePBC,cr->dd,FALSE,box);
395 /* Communicate the coordinates required for the non-local constraints
396 * for LINCS and/or SETTLE.
400 dd_move_x_constraints(cr->dd,box,x,xprime);
402 else if (PARTDECOMP(cr))
404 pd_move_x_constraints(cr,x,xprime);
407 if (constr->lincsd != NULL)
409 bOK = constrain_lincs(fplog,bLog,bEner,ir,step,constr->lincsd,md,cr,
411 box,pbc_null,lambda,dvdlambda,
412 invdt,v,vir!=NULL,vir_r_m_dr,
414 constr->maxwarn,&constr->warncount_lincs);
415 if (!bOK && constr->maxwarn >= 0)
419 fprintf(fplog,"Constraint error in algorithm %s at step %s\n",
420 econstr_names[econtLINCS],gmx_step_str(step,buf));
426 if (constr->nblocks > 0)
430 bOK = bshakef(fplog,constr->shaked,
431 homenr,md->invmass,constr->nblocks,constr->sblock,
432 idef,ir,x,xprime,nrnb,
433 constr->lagr,lambda,dvdlambda,
434 invdt,v,vir!=NULL,vir_r_m_dr,
435 constr->maxwarn>=0,econq,&vetavar);
438 bOK = bshakef(fplog,constr->shaked,
439 homenr,md->invmass,constr->nblocks,constr->sblock,
440 idef,ir,x,min_proj,nrnb,
441 constr->lagr,lambda,dvdlambda,
442 invdt,NULL,vir!=NULL,vir_r_m_dr,
443 constr->maxwarn>=0,econq,&vetavar);
446 gmx_fatal(FARGS,"Internal error, SHAKE called for constraining something else than coordinates");
450 if (!bOK && constr->maxwarn >= 0)
454 fprintf(fplog,"Constraint error in algorithm %s at step %s\n",
455 econstr_names[econtSHAKE],gmx_step_str(step,buf));
463 int calcvir_atom_end;
467 calcvir_atom_end = 0;
471 calcvir_atom_end = md->start + md->homenr;
477 #pragma omp parallel for num_threads(nth) schedule(static)
478 for(th=0; th<nth; th++)
484 clear_mat(constr->vir_r_m_dr_th[th]);
487 start_th = (nsettle* th )/nth;
488 end_th = (nsettle*(th+1))/nth;
489 if (start_th >= 0 && end_th - start_th > 0)
491 csettle(constr->settled,
493 settle->iatoms+start_th*(1+NRAL(F_SETTLE)),
496 invdt,v?v[0]:NULL,calcvir_atom_end,
497 th == 0 ? vir_r_m_dr : constr->vir_r_m_dr_th[th],
498 th == 0 ? &settle_error : &constr->settle_error[th],
502 inc_nrnb(nrnb,eNR_SETTLE,nsettle);
505 inc_nrnb(nrnb,eNR_CONSTR_V,nsettle*3);
509 inc_nrnb(nrnb,eNR_CONSTR_VIR,nsettle*3);
515 case econqForceDispl:
516 #pragma omp parallel for num_threads(nth) schedule(static)
517 for(th=0; th<nth; th++)
523 clear_mat(constr->vir_r_m_dr_th[th]);
526 start_th = (nsettle* th )/nth;
527 end_th = (nsettle*(th+1))/nth;
529 if (start_th >= 0 && end_th - start_th > 0)
531 settle_proj(fplog,constr->settled,econq,
533 settle->iatoms+start_th*(1+NRAL(F_SETTLE)),
536 xprime,min_proj,calcvir_atom_end,
537 th == 0 ? vir_r_m_dr : constr->vir_r_m_dr_th[th],
541 /* This is an overestimate */
542 inc_nrnb(nrnb,eNR_SETTLE,nsettle);
544 case econqDeriv_FlexCon:
545 /* Nothing to do, since the are no flexible constraints in settles */
548 gmx_incons("Unknown constraint quantity for settle");
554 /* Combine virial and error info of the other threads */
557 m_add(vir_r_m_dr,constr->vir_r_m_dr_th[i],vir_r_m_dr);
558 settle_error = constr->settle_error[i];
561 if (econq == econqCoord && settle_error >= 0)
564 if (constr->maxwarn >= 0)
568 "\nstep " gmx_large_int_pfmt ": Water molecule starting at atom %d can not be "
569 "settled.\nCheck for bad contacts and/or reduce the timestep if appropriate.\n",
570 step,ddglatnr(cr->dd,settle->iatoms[settle_error*(1+NRAL(F_SETTLE))+1]));
573 fprintf(fplog,"%s",buf);
575 fprintf(stderr,"%s",buf);
576 constr->warncount_settle++;
577 if (constr->warncount_settle > constr->maxwarn)
579 too_many_constraint_warnings(-1,constr->warncount_settle);
586 free_vetavars(&vetavar);
593 vir_fac = 0.5/(ir->delta_t*ir->delta_t);
596 vir_fac = 0.5/ir->delta_t;
599 case econqForceDispl:
604 gmx_incons("Unsupported constraint quantity for virial");
609 vir_fac *= 2; /* only constraining over half the distance here */
615 (*vir)[i][j] = vir_fac*vir_r_m_dr[i][j];
622 dump_confs(fplog,step,constr->warn_mtop,start,homenr,cr,x,xprime,box);
625 if (econq == econqCoord)
627 if (ir->ePull == epullCONSTRAINT)
629 if (EI_DYNAMICS(ir->eI))
631 t = ir->init_t + (step + delta_step)*ir->delta_t;
637 set_pbc(&pbc,ir->ePBC,box);
638 pull_constraint(ir->pull,md,&pbc,cr,ir->delta_t,t,x,xprime,v,*vir);
640 if (constr->ed && delta_step > 0)
642 /* apply the essential dynamcs constraints here */
643 do_edsam(ir,step,md,cr,xprime,v,box,constr->ed);
650 real *constr_rmsd_data(struct gmx_constr *constr)
653 return lincs_rmsd_data(constr->lincsd);
658 real constr_rmsd(struct gmx_constr *constr,gmx_bool bSD2)
661 return lincs_rmsd(constr->lincsd,bSD2);
666 static void make_shake_sblock_pd(struct gmx_constr *constr,
667 t_idef *idef,t_mdatoms *md)
676 /* Since we are processing the local topology,
677 * the F_CONSTRNC ilist has been concatenated to the F_CONSTR ilist.
679 ncons = idef->il[F_CONSTR].nr/3;
681 init_blocka(&sblocks);
682 gen_sblocks(NULL,md->start,md->start+md->homenr,idef,&sblocks,FALSE);
685 bstart=(idef->nodeid > 0) ? blocks->multinr[idef->nodeid-1] : 0;
686 nblocks=blocks->multinr[idef->nodeid] - bstart;
689 constr->nblocks = sblocks.nr;
691 fprintf(debug,"ncons: %d, bstart: %d, nblocks: %d\n",
692 ncons,bstart,constr->nblocks);
694 /* Calculate block number for each atom */
695 inv_sblock = make_invblocka(&sblocks,md->nr);
697 done_blocka(&sblocks);
699 /* Store the block number in temp array and
700 * sort the constraints in order of the sblock number
701 * and the atom numbers, really sorting a segment of the array!
704 pr_idef(fplog,0,"Before Sort",idef);
706 iatom=idef->il[F_CONSTR].iatoms;
708 for(i=0; (i<ncons); i++,iatom+=3) {
710 sb[i].iatom[m] = iatom[m];
711 sb[i].blocknr = inv_sblock[iatom[1]];
714 /* Now sort the blocks */
716 pr_sortblock(debug,"Before sorting",ncons,sb);
717 fprintf(debug,"Going to sort constraints\n");
720 qsort(sb,ncons,(size_t)sizeof(*sb),pcomp);
723 pr_sortblock(debug,"After sorting",ncons,sb);
726 iatom=idef->il[F_CONSTR].iatoms;
727 for(i=0; (i<ncons); i++,iatom+=3)
729 iatom[m]=sb[i].iatom[m];
731 pr_idef(fplog,0,"After Sort",idef);
735 snew(constr->sblock,constr->nblocks+1);
737 for(i=0; (i<ncons); i++) {
738 if (sb[i].blocknr != bnr) {
740 constr->sblock[j++]=3*i;
744 constr->sblock[j++] = 3*ncons;
746 if (j != (constr->nblocks+1)) {
747 fprintf(stderr,"bstart: %d\n",bstart);
748 fprintf(stderr,"j: %d, nblocks: %d, ncons: %d\n",
749 j,constr->nblocks,ncons);
750 for(i=0; (i<ncons); i++)
751 fprintf(stderr,"i: %5d sb[i].blocknr: %5u\n",i,sb[i].blocknr);
752 for(j=0; (j<=constr->nblocks); j++)
753 fprintf(stderr,"sblock[%3d]=%5d\n",j,(int)constr->sblock[j]);
754 gmx_fatal(FARGS,"DEATH HORROR: "
755 "sblocks does not match idef->il[F_CONSTR]");
761 static void make_shake_sblock_dd(struct gmx_constr *constr,
762 t_ilist *ilcon,t_block *cgs,
768 if (dd->ncg_home+1 > constr->sblock_nalloc) {
769 constr->sblock_nalloc = over_alloc_dd(dd->ncg_home+1);
770 srenew(constr->sblock,constr->sblock_nalloc);
774 iatom = ilcon->iatoms;
777 for(c=0; c<ncons; c++) {
778 if (c == 0 || iatom[1] >= cgs->index[cg+1]) {
779 constr->sblock[constr->nblocks++] = 3*c;
780 while (iatom[1] >= cgs->index[cg+1])
785 constr->sblock[constr->nblocks] = 3*ncons;
788 t_blocka make_at2con(int start,int natoms,
789 t_ilist *ilist,t_iparams *iparams,
790 gmx_bool bDynamics,int *nflexiblecons)
792 int *count,ncon,con,con_tot,nflexcon,ftype,i,a;
799 for(ftype=F_CONSTR; ftype<=F_CONSTRNC; ftype++) {
800 ncon = ilist[ftype].nr/3;
801 ia = ilist[ftype].iatoms;
802 for(con=0; con<ncon; con++) {
803 bFlexCon = (iparams[ia[0]].constr.dA == 0 &&
804 iparams[ia[0]].constr.dB == 0);
807 if (bDynamics || !bFlexCon) {
816 *nflexiblecons = nflexcon;
819 at2con.nalloc_index = at2con.nr+1;
820 snew(at2con.index,at2con.nalloc_index);
822 for(a=0; a<natoms; a++) {
823 at2con.index[a+1] = at2con.index[a] + count[a];
826 at2con.nra = at2con.index[natoms];
827 at2con.nalloc_a = at2con.nra;
828 snew(at2con.a,at2con.nalloc_a);
830 /* The F_CONSTRNC constraints have constraint numbers
831 * that continue after the last F_CONSTR constraint.
834 for(ftype=F_CONSTR; ftype<=F_CONSTRNC; ftype++) {
835 ncon = ilist[ftype].nr/3;
836 ia = ilist[ftype].iatoms;
837 for(con=0; con<ncon; con++) {
838 bFlexCon = (iparams[ia[0]].constr.dA == 0 &&
839 iparams[ia[0]].constr.dB == 0);
840 if (bDynamics || !bFlexCon) {
843 at2con.a[at2con.index[a]+count[a]++] = con_tot;
856 static int *make_at2settle(int natoms,const t_ilist *ilist)
862 /* Set all to no settle */
863 for(a=0; a<natoms; a++)
868 stride = 1 + NRAL(F_SETTLE);
870 for(s=0; s<ilist->nr; s+=stride)
872 at2s[ilist->iatoms[s+1]] = s/stride;
873 at2s[ilist->iatoms[s+2]] = s/stride;
874 at2s[ilist->iatoms[s+3]] = s/stride;
880 void set_constraints(struct gmx_constr *constr,
881 gmx_localtop_t *top,t_inputrec *ir,
882 t_mdatoms *md,t_commrec *cr)
891 if (constr->ncon_tot > 0)
893 /* We are using the local topology,
894 * so there are only F_CONSTR constraints.
896 ncons = idef->il[F_CONSTR].nr/3;
898 /* With DD we might also need to call LINCS with ncons=0 for
899 * communicating coordinates to other nodes that do have constraints.
901 if (ir->eConstrAlg == econtLINCS)
903 set_lincs(idef,md,EI_DYNAMICS(ir->eI),cr,constr->lincsd);
905 if (ir->eConstrAlg == econtSHAKE)
909 make_shake_sblock_dd(constr,&idef->il[F_CONSTR],&top->cgs,cr->dd);
913 make_shake_sblock_pd(constr,idef,md);
915 if (ncons > constr->lagr_nalloc)
917 constr->lagr_nalloc = over_alloc_dd(ncons);
918 srenew(constr->lagr,constr->lagr_nalloc);
923 if (idef->il[F_SETTLE].nr > 0 && constr->settled == NULL)
925 settle = &idef->il[F_SETTLE];
926 iO = settle->iatoms[1];
927 iH = settle->iatoms[2];
929 settle_init(md->massT[iO],md->massT[iH],
930 md->invmass[iO],md->invmass[iH],
931 idef->iparams[settle->iatoms[0]].settle.doh,
932 idef->iparams[settle->iatoms[0]].settle.dhh);
935 /* Make a selection of the local atoms for essential dynamics */
936 if (constr->ed && cr->dd)
938 dd_make_local_ed_indices(cr->dd,constr->ed);
942 static void constr_recur(t_blocka *at2con,
943 t_ilist *ilist,t_iparams *iparams,gmx_bool bTopB,
944 int at,int depth,int nc,int *path,
945 real r0,real r1,real *r2max,
957 ncon1 = ilist[F_CONSTR].nr/3;
958 ia1 = ilist[F_CONSTR].iatoms;
959 ia2 = ilist[F_CONSTRNC].iatoms;
961 /* Loop over all constraints connected to this atom */
962 for(c=at2con->index[at]; c<at2con->index[at+1]; c++) {
964 /* Do not walk over already used constraints */
966 for(a1=0; a1<depth; a1++) {
971 ia = constr_iatomptr(ncon1,ia1,ia2,con);
972 /* Flexible constraints currently have length 0, which is incorrect */
974 len = iparams[ia[0]].constr.dA;
976 len = iparams[ia[0]].constr.dB;
977 /* In the worst case the bond directions alternate */
985 /* Assume angles of 120 degrees between all bonds */
986 if (rn0*rn0 + rn1*rn1 + rn0*rn1 > *r2max) {
987 *r2max = rn0*rn0 + rn1*rn1 + r0*rn1;
989 fprintf(debug,"Found longer constraint distance: r0 %5.3f r1 %5.3f rmax %5.3f\n", rn0,rn1,sqrt(*r2max));
990 for(a1=0; a1<depth; a1++)
991 fprintf(debug," %d %5.3f",
993 iparams[constr_iatomptr(ncon1,ia1,ia2,con)[0]].constr.dA);
994 fprintf(debug," %d %5.3f\n",con,len);
997 /* Limit the number of recursions to 1000*nc,
998 * so a call does not take more than a second,
999 * even for highly connected systems.
1001 if (depth + 1 < nc && *count < 1000*nc) {
1008 constr_recur(at2con,ilist,iparams,
1009 bTopB,a1,depth+1,nc,path,rn0,rn1,r2max,count);
1016 static real constr_r_max_moltype(FILE *fplog,
1017 gmx_moltype_t *molt,t_iparams *iparams,
1020 int natoms,nflexcon,*path,at,count;
1023 real r0,r1,r2maxA,r2maxB,rmax,lam0,lam1;
1025 if (molt->ilist[F_CONSTR].nr == 0 &&
1026 molt->ilist[F_CONSTRNC].nr == 0) {
1030 natoms = molt->atoms.nr;
1032 at2con = make_at2con(0,natoms,molt->ilist,iparams,
1033 EI_DYNAMICS(ir->eI),&nflexcon);
1034 snew(path,1+ir->nProjOrder);
1035 for(at=0; at<1+ir->nProjOrder; at++)
1039 for(at=0; at<natoms; at++) {
1044 constr_recur(&at2con,molt->ilist,iparams,
1045 FALSE,at,0,1+ir->nProjOrder,path,r0,r1,&r2maxA,&count);
1047 if (ir->efep == efepNO) {
1048 rmax = sqrt(r2maxA);
1051 for(at=0; at<natoms; at++) {
1055 constr_recur(&at2con,molt->ilist,iparams,
1056 TRUE,at,0,1+ir->nProjOrder,path,r0,r1,&r2maxB,&count);
1058 lam0 = ir->fepvals->init_lambda;
1059 if (EI_DYNAMICS(ir->eI))
1060 lam0 += ir->init_step*ir->fepvals->delta_lambda;
1061 rmax = (1 - lam0)*sqrt(r2maxA) + lam0*sqrt(r2maxB);
1062 if (EI_DYNAMICS(ir->eI)) {
1063 lam1 = ir->fepvals->init_lambda + (ir->init_step + ir->nsteps)*ir->fepvals->delta_lambda;
1064 rmax = max(rmax,(1 - lam1)*sqrt(r2maxA) + lam1*sqrt(r2maxB));
1068 done_blocka(&at2con);
1074 real constr_r_max(FILE *fplog,gmx_mtop_t *mtop,t_inputrec *ir)
1080 for(mt=0; mt<mtop->nmoltype; mt++) {
1082 constr_r_max_moltype(fplog,&mtop->moltype[mt],
1083 mtop->ffparams.iparams,ir));
1087 fprintf(fplog,"Maximum distance for %d constraints, at 120 deg. angles, all-trans: %.3f nm\n",1+ir->nProjOrder,rmax);
1092 gmx_constr_t init_constraints(FILE *fplog,
1093 gmx_mtop_t *mtop,t_inputrec *ir,
1094 gmx_edsam_t ed,t_state *state,
1097 int ncon,nset,nmol,settle_type,i,natoms,mt,nflexcon;
1098 struct gmx_constr *constr;
1101 gmx_mtop_ilistloop_t iloop;
1104 gmx_mtop_ftype_count(mtop,F_CONSTR) +
1105 gmx_mtop_ftype_count(mtop,F_CONSTRNC);
1106 nset = gmx_mtop_ftype_count(mtop,F_SETTLE);
1108 if (ncon+nset == 0 && ir->ePull != epullCONSTRAINT && ed == NULL)
1115 constr->ncon_tot = ncon;
1116 constr->nflexcon = 0;
1119 constr->n_at2con_mt = mtop->nmoltype;
1120 snew(constr->at2con_mt,constr->n_at2con_mt);
1121 for(mt=0; mt<mtop->nmoltype; mt++)
1123 constr->at2con_mt[mt] = make_at2con(0,mtop->moltype[mt].atoms.nr,
1124 mtop->moltype[mt].ilist,
1125 mtop->ffparams.iparams,
1126 EI_DYNAMICS(ir->eI),&nflexcon);
1127 for(i=0; i<mtop->nmolblock; i++)
1129 if (mtop->molblock[i].type == mt)
1131 constr->nflexcon += mtop->molblock[i].nmol*nflexcon;
1136 if (constr->nflexcon > 0)
1140 fprintf(fplog,"There are %d flexible constraints\n",
1142 if (ir->fc_stepsize == 0)
1145 "WARNING: step size for flexible constraining = 0\n"
1146 " All flexible constraints will be rigid.\n"
1147 " Will try to keep all flexible constraints at their original length,\n"
1148 " but the lengths may exhibit some drift.\n\n");
1149 constr->nflexcon = 0;
1152 if (constr->nflexcon > 0)
1154 please_cite(fplog,"Hess2002");
1158 if (ir->eConstrAlg == econtLINCS)
1160 constr->lincsd = init_lincs(fplog,mtop,
1161 constr->nflexcon,constr->at2con_mt,
1162 DOMAINDECOMP(cr) && cr->dd->bInterCGcons,
1163 ir->nLincsIter,ir->nProjOrder);
1166 if (ir->eConstrAlg == econtSHAKE) {
1167 if (DOMAINDECOMP(cr) && cr->dd->bInterCGcons)
1169 gmx_fatal(FARGS,"SHAKE is not supported with domain decomposition and constraint that cross charge group boundaries, use LINCS");
1171 if (constr->nflexcon)
1173 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");
1175 please_cite(fplog,"Ryckaert77a");
1178 please_cite(fplog,"Barth95a");
1181 constr->shaked = shake_init();
1186 please_cite(fplog,"Miyamoto92a");
1188 constr->bInterCGsettles = inter_charge_group_settles(mtop);
1190 /* Check that we have only one settle type */
1192 iloop = gmx_mtop_ilistloop_init(mtop);
1193 while (gmx_mtop_ilistloop_next(iloop,&ilist,&nmol))
1195 for (i=0; i<ilist[F_SETTLE].nr; i+=4)
1197 if (settle_type == -1)
1199 settle_type = ilist[F_SETTLE].iatoms[i];
1201 else if (ilist[F_SETTLE].iatoms[i] != settle_type)
1204 "The [molecules] section of your topology specifies more than one block of\n"
1205 "a [moleculetype] with a [settles] block. Only one such is allowed. If you\n"
1206 "are trying to partition your solvent into different *groups* (e.g. for\n"
1207 "freezing, T-coupling, etc.) then you are using the wrong approach. Index\n"
1208 "files specify groups. Otherwise, you may wish to change the least-used\n"
1209 "block of molecules with SETTLE constraints into 3 normal constraints.");
1214 constr->n_at2settle_mt = mtop->nmoltype;
1215 snew(constr->at2settle_mt,constr->n_at2settle_mt);
1216 for(mt=0; mt<mtop->nmoltype; mt++)
1218 constr->at2settle_mt[mt] =
1219 make_at2settle(mtop->moltype[mt].atoms.nr,
1220 &mtop->moltype[mt].ilist[F_SETTLE]);
1224 constr->maxwarn = 999;
1225 env = getenv("GMX_MAXCONSTRWARN");
1228 constr->maxwarn = 0;
1229 sscanf(env,"%d",&constr->maxwarn);
1233 "Setting the maximum number of constraint warnings to %d\n",
1239 "Setting the maximum number of constraint warnings to %d\n",
1243 if (constr->maxwarn < 0 && fplog)
1245 fprintf(fplog,"maxwarn < 0, will not stop on constraint errors\n");
1247 constr->warncount_lincs = 0;
1248 constr->warncount_settle = 0;
1250 /* Initialize the essential dynamics sampling.
1251 * Put the pointer to the ED struct in constr */
1255 init_edsam(mtop,ir,cr,ed,state->x,state->box);
1258 constr->warn_mtop = mtop;
1263 const t_blocka *atom2constraints_moltype(gmx_constr_t constr)
1265 return constr->at2con_mt;
1268 const int **atom2settle_moltype(gmx_constr_t constr)
1270 return (const int **)constr->at2settle_mt;
1274 gmx_bool inter_charge_group_constraints(const gmx_mtop_t *mtop)
1276 const gmx_moltype_t *molt;
1280 int nat,*at2cg,cg,a,ftype,i;
1284 for(mb=0; mb<mtop->nmolblock && !bInterCG; mb++)
1286 molt = &mtop->moltype[mtop->molblock[mb].type];
1288 if (molt->ilist[F_CONSTR].nr > 0 ||
1289 molt->ilist[F_CONSTRNC].nr > 0 ||
1290 molt->ilist[F_SETTLE].nr > 0)
1293 snew(at2cg,molt->atoms.nr);
1294 for(cg=0; cg<cgs->nr; cg++)
1296 for(a=cgs->index[cg]; a<cgs->index[cg+1]; a++)
1300 for(ftype=F_CONSTR; ftype<=F_CONSTRNC; ftype++)
1302 il = &molt->ilist[ftype];
1303 for(i=0; i<il->nr && !bInterCG; i+=1+NRAL(ftype))
1305 if (at2cg[il->iatoms[i+1]] != at2cg[il->iatoms[i+2]])
1319 gmx_bool inter_charge_group_settles(const gmx_mtop_t *mtop)
1321 const gmx_moltype_t *molt;
1325 int nat,*at2cg,cg,a,ftype,i;
1329 for(mb=0; mb<mtop->nmolblock && !bInterCG; mb++)
1331 molt = &mtop->moltype[mtop->molblock[mb].type];
1333 if (molt->ilist[F_SETTLE].nr > 0)
1336 snew(at2cg,molt->atoms.nr);
1337 for(cg=0; cg<cgs->nr; cg++)
1339 for(a=cgs->index[cg]; a<cgs->index[cg+1]; a++)
1343 for(ftype=F_SETTLE; ftype<=F_SETTLE; ftype++)
1345 il = &molt->ilist[ftype];
1346 for(i=0; i<il->nr && !bInterCG; i+=1+NRAL(F_SETTLE))
1348 if (at2cg[il->iatoms[i+1]] != at2cg[il->iatoms[i+2]] ||
1349 at2cg[il->iatoms[i+1]] != at2cg[il->iatoms[i+3]])
1363 /* helper functions for andersen temperature control, because the
1364 * gmx_constr construct is only defined in constr.c. Return the list
1365 * of blocks (get_sblock) and the number of blocks (get_nblocks). */
1367 extern int *get_sblock(struct gmx_constr *constr)
1369 return constr->sblock;
1372 extern int get_nblocks(struct gmx_constr *constr)
1374 return constr->nblocks;