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44 #include "gromacs/fileio/confio.h"
45 #include "gromacs/legacyheaders/types/commrec.h"
46 #include "gromacs/legacyheaders/constr.h"
47 #include "gromacs/legacyheaders/copyrite.h"
48 #include "gromacs/legacyheaders/mdrun.h"
49 #include "gromacs/legacyheaders/nrnb.h"
50 #include "gromacs/math/vec.h"
51 #include "gromacs/legacyheaders/names.h"
52 #include "gromacs/legacyheaders/txtdump.h"
53 #include "gromacs/legacyheaders/domdec.h"
54 #include "gromacs/fileio/pdbio.h"
55 #include "gromacs/legacyheaders/splitter.h"
56 #include "gromacs/topology/mtop_util.h"
57 #include "gromacs/fileio/gmxfio.h"
58 #include "gromacs/legacyheaders/macros.h"
59 #include "gromacs/legacyheaders/gmx_omp_nthreads.h"
60 #include "gromacs/essentialdynamics/edsam.h"
61 #include "gromacs/pulling/pull.h"
63 #include "gromacs/pbcutil/pbc.h"
64 #include "gromacs/topology/block.h"
65 #include "gromacs/topology/invblock.h"
66 #include "gromacs/utility/fatalerror.h"
67 #include "gromacs/utility/smalloc.h"
69 typedef struct gmx_constr {
70 int ncon_tot; /* The total number of constraints */
71 int nflexcon; /* The number of flexible constraints */
72 int n_at2con_mt; /* The size of at2con = #moltypes */
73 t_blocka *at2con_mt; /* A list of atoms to constraints */
74 int n_at2settle_mt; /* The size of at2settle = #moltypes */
75 int **at2settle_mt; /* A list of atoms to settles */
76 gmx_bool bInterCGsettles;
77 gmx_lincsdata_t lincsd; /* LINCS data */
78 gmx_shakedata_t shaked; /* SHAKE data */
79 gmx_settledata_t settled; /* SETTLE data */
80 int nblocks; /* The number of SHAKE blocks */
81 int *sblock; /* The SHAKE blocks */
82 int sblock_nalloc; /* The allocation size of sblock */
83 real *lagr; /* Lagrange multipliers for SHAKE */
84 int lagr_nalloc; /* The allocation size of lagr */
85 int maxwarn; /* The maximum number of warnings */
88 gmx_edsam_t ed; /* The essential dynamics data */
90 tensor *vir_r_m_dr_th; /* Thread local working data */
91 int *settle_error; /* Thread local working data */
93 gmx_mtop_t *warn_mtop; /* Only used for printing warnings */
101 /* delta_t should be used instead of ir->delta_t, to permit the time
102 step to be scaled by the calling code */
103 static void *init_vetavars(t_vetavars *vars,
104 gmx_bool constr_deriv,
105 real veta, real vetanew,
106 t_inputrec *ir, real delta_t,
107 gmx_ekindata_t *ekind, gmx_bool bPscal)
112 /* first, set the alpha integrator variable */
113 if ((ir->opts.nrdf[0] > 0) && bPscal)
115 vars->alpha = 1.0 + DIM/((double)ir->opts.nrdf[0]);
121 g = 0.5*veta*delta_t;
122 vars->rscale = exp(g)*series_sinhx(g);
123 g = -0.25*vars->alpha*veta*delta_t;
124 vars->vscale = exp(g)*series_sinhx(g);
125 vars->rvscale = vars->vscale*vars->rscale;
126 vars->veta = vetanew;
130 snew(vars->vscale_nhc, ir->opts.ngtc);
131 if ((ekind == NULL) || (!bPscal))
133 for (i = 0; i < ir->opts.ngtc; i++)
135 vars->vscale_nhc[i] = 1;
140 for (i = 0; i < ir->opts.ngtc; i++)
142 vars->vscale_nhc[i] = ekind->tcstat[i].vscale_nhc;
148 vars->vscale_nhc = NULL;
154 static void free_vetavars(t_vetavars *vars)
156 if (vars->vscale_nhc != NULL)
158 sfree(vars->vscale_nhc);
162 static int pcomp(const void *p1, const void *p2)
165 atom_id min1, min2, max1, max2;
166 t_sortblock *a1 = (t_sortblock *)p1;
167 t_sortblock *a2 = (t_sortblock *)p2;
169 db = a1->blocknr-a2->blocknr;
176 min1 = min(a1->iatom[1], a1->iatom[2]);
177 max1 = max(a1->iatom[1], a1->iatom[2]);
178 min2 = min(a2->iatom[1], a2->iatom[2]);
179 max2 = max(a2->iatom[1], a2->iatom[2]);
191 int n_flexible_constraints(struct gmx_constr *constr)
197 nflexcon = constr->nflexcon;
207 static void clear_constraint_quantity_nonlocal(gmx_domdec_t *dd, rvec *q)
209 int nonlocal_at_start, nonlocal_at_end, at;
211 dd_get_constraint_range(dd, &nonlocal_at_start, &nonlocal_at_end);
213 for (at = nonlocal_at_start; at < nonlocal_at_end; at++)
219 void too_many_constraint_warnings(int eConstrAlg, int warncount)
221 const char *abort = "- aborting to avoid logfile runaway.\n"
222 "This normally happens when your system is not sufficiently equilibrated,"
223 "or if you are changing lambda too fast in free energy simulations.\n";
226 "Too many %s warnings (%d)\n"
227 "If you know what you are doing you can %s"
228 "set the environment variable GMX_MAXCONSTRWARN to -1,\n"
229 "but normally it is better to fix the problem",
230 (eConstrAlg == econtLINCS) ? "LINCS" : "SETTLE", warncount,
231 (eConstrAlg == econtLINCS) ?
232 "adjust the lincs warning threshold in your mdp file\nor " : "\n");
235 static void write_constr_pdb(const char *fn, const char *title,
237 int start, int homenr, t_commrec *cr,
238 rvec x[], matrix box)
242 int dd_ac0 = 0, dd_ac1 = 0, i, ii, resnr;
247 if (DOMAINDECOMP(cr))
250 dd_get_constraint_range(dd, &dd_ac0, &dd_ac1);
257 sprintf(fname, "%s_n%d.pdb", fn, cr->sim_nodeid);
261 sprintf(fname, "%s.pdb", fn);
264 out = gmx_fio_fopen(fname, "w");
266 fprintf(out, "TITLE %s\n", title);
267 gmx_write_pdb_box(out, -1, box);
268 for (i = start; i < start+homenr; i++)
272 if (i >= dd->nat_home && i < dd_ac0)
276 ii = dd->gatindex[i];
282 gmx_mtop_atominfo_global(mtop, ii, &anm, &resnr, &resnm);
283 gmx_fprintf_pdb_atomline(out, epdbATOM, ii+1, anm, ' ', resnm, ' ', resnr, ' ',
284 10*x[i][XX], 10*x[i][YY], 10*x[i][ZZ], 1.0, 0.0, "");
286 fprintf(out, "TER\n");
291 static void dump_confs(FILE *fplog, gmx_int64_t step, gmx_mtop_t *mtop,
292 int start, int homenr, t_commrec *cr,
293 rvec x[], rvec xprime[], matrix box)
295 char buf[256], buf2[22];
297 char *env = getenv("GMX_SUPPRESS_DUMP");
303 sprintf(buf, "step%sb", gmx_step_str(step, buf2));
304 write_constr_pdb(buf, "initial coordinates",
305 mtop, start, homenr, cr, x, box);
306 sprintf(buf, "step%sc", gmx_step_str(step, buf2));
307 write_constr_pdb(buf, "coordinates after constraining",
308 mtop, start, homenr, cr, xprime, box);
311 fprintf(fplog, "Wrote pdb files with previous and current coordinates\n");
313 fprintf(stderr, "Wrote pdb files with previous and current coordinates\n");
316 static void pr_sortblock(FILE *fp, const char *title, int nsb, t_sortblock sb[])
320 fprintf(fp, "%s\n", title);
321 for (i = 0; (i < nsb); i++)
323 fprintf(fp, "i: %5d, iatom: (%5d %5d %5d), blocknr: %5d\n",
324 i, sb[i].iatom[0], sb[i].iatom[1], sb[i].iatom[2],
329 gmx_bool constrain(FILE *fplog, gmx_bool bLog, gmx_bool bEner,
330 struct gmx_constr *constr,
331 t_idef *idef, t_inputrec *ir, gmx_ekindata_t *ekind,
333 gmx_int64_t step, int delta_step,
336 rvec *x, rvec *xprime, rvec *min_proj,
337 gmx_bool bMolPBC, matrix box,
338 real lambda, real *dvdlambda,
339 rvec *v, tensor *vir,
340 t_nrnb *nrnb, int econq, gmx_bool bPscal,
341 real veta, real vetanew)
344 int start, homenr, nrend;
346 int ncons, settle_error;
350 real invdt, vir_fac, t;
353 t_pbc pbc, *pbc_null;
358 if (econq == econqForceDispl && !EI_ENERGY_MINIMIZATION(ir->eI))
360 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");
368 nrend = start+homenr;
370 scaled_delta_t = step_scaling * ir->delta_t;
372 /* set constants for pressure control integration */
373 init_vetavars(&vetavar, econq != econqCoord,
374 veta, vetanew, ir, scaled_delta_t, ekind, bPscal);
376 /* Prepare time step for use in constraint implementations, and
377 avoid generating inf when ir->delta_t = 0. */
378 if (ir->delta_t == 0)
384 invdt = 1.0/scaled_delta_t;
387 if (ir->efep != efepNO && EI_DYNAMICS(ir->eI))
389 /* Set the constraint lengths for the step at which this configuration
390 * is meant to be. The invmasses should not be changed.
392 lambda += delta_step*ir->fepvals->delta_lambda;
397 clear_mat(vir_r_m_dr);
402 settle = &idef->il[F_SETTLE];
403 nsettle = settle->nr/(1+NRAL(F_SETTLE));
407 nth = gmx_omp_nthreads_get(emntSETTLE);
414 if (nth > 1 && constr->vir_r_m_dr_th == NULL)
416 snew(constr->vir_r_m_dr_th, nth);
417 snew(constr->settle_error, nth);
422 /* We do not need full pbc when constraints do not cross charge groups,
423 * i.e. when dd->constraint_comm==NULL.
424 * Note that PBC for constraints is different from PBC for bondeds.
425 * For constraints there is both forward and backward communication.
427 if (ir->ePBC != epbcNONE &&
428 (cr->dd || bMolPBC) && !(cr->dd && cr->dd->constraint_comm == NULL))
430 /* With pbc=screw the screw has been changed to a shift
431 * by the constraint coordinate communication routine,
432 * so that here we can use normal pbc.
434 pbc_null = set_pbc_dd(&pbc, ir->ePBC, cr->dd, FALSE, box);
441 /* Communicate the coordinates required for the non-local constraints
442 * for LINCS and/or SETTLE.
446 dd_move_x_constraints(cr->dd, box, x, xprime, econq == econqCoord);
450 /* We need to initialize the non-local components of v.
451 * We never actually use these values, but we do increment them,
452 * so we should avoid uninitialized variables and overflows.
454 clear_constraint_quantity_nonlocal(cr->dd, v);
458 if (constr->lincsd != NULL)
460 bOK = constrain_lincs(fplog, bLog, bEner, ir, step, constr->lincsd, md, cr,
462 box, pbc_null, lambda, dvdlambda,
463 invdt, v, vir != NULL, vir_r_m_dr,
465 constr->maxwarn, &constr->warncount_lincs);
466 if (!bOK && constr->maxwarn >= 0)
470 fprintf(fplog, "Constraint error in algorithm %s at step %s\n",
471 econstr_names[econtLINCS], gmx_step_str(step, buf));
477 if (constr->nblocks > 0)
482 bOK = bshakef(fplog, constr->shaked,
483 md->invmass, constr->nblocks, constr->sblock,
484 idef, ir, x, xprime, nrnb,
485 constr->lagr, lambda, dvdlambda,
486 invdt, v, vir != NULL, vir_r_m_dr,
487 constr->maxwarn >= 0, econq, &vetavar);
490 bOK = bshakef(fplog, constr->shaked,
491 md->invmass, constr->nblocks, constr->sblock,
492 idef, ir, x, min_proj, nrnb,
493 constr->lagr, lambda, dvdlambda,
494 invdt, NULL, vir != NULL, vir_r_m_dr,
495 constr->maxwarn >= 0, econq, &vetavar);
498 gmx_fatal(FARGS, "Internal error, SHAKE called for constraining something else than coordinates");
502 if (!bOK && constr->maxwarn >= 0)
506 fprintf(fplog, "Constraint error in algorithm %s at step %s\n",
507 econstr_names[econtSHAKE], gmx_step_str(step, buf));
515 int calcvir_atom_end;
519 calcvir_atom_end = 0;
523 calcvir_atom_end = md->homenr;
529 #pragma omp parallel for num_threads(nth) schedule(static)
530 for (th = 0; th < nth; th++)
532 int start_th, end_th;
536 clear_mat(constr->vir_r_m_dr_th[th]);
539 start_th = (nsettle* th )/nth;
540 end_th = (nsettle*(th+1))/nth;
541 if (start_th >= 0 && end_th - start_th > 0)
543 csettle(constr->settled,
545 settle->iatoms+start_th*(1+NRAL(F_SETTLE)),
548 invdt, v ? v[0] : NULL, calcvir_atom_end,
549 th == 0 ? vir_r_m_dr : constr->vir_r_m_dr_th[th],
550 th == 0 ? &settle_error : &constr->settle_error[th],
554 inc_nrnb(nrnb, eNR_SETTLE, nsettle);
557 inc_nrnb(nrnb, eNR_CONSTR_V, nsettle*3);
561 inc_nrnb(nrnb, eNR_CONSTR_VIR, nsettle*3);
567 case econqForceDispl:
568 #pragma omp parallel for num_threads(nth) schedule(static)
569 for (th = 0; th < nth; th++)
571 int start_th, end_th;
575 clear_mat(constr->vir_r_m_dr_th[th]);
578 start_th = (nsettle* th )/nth;
579 end_th = (nsettle*(th+1))/nth;
581 if (start_th >= 0 && end_th - start_th > 0)
583 settle_proj(constr->settled, econq,
585 settle->iatoms+start_th*(1+NRAL(F_SETTLE)),
588 xprime, min_proj, calcvir_atom_end,
589 th == 0 ? vir_r_m_dr : constr->vir_r_m_dr_th[th],
593 /* This is an overestimate */
594 inc_nrnb(nrnb, eNR_SETTLE, nsettle);
596 case econqDeriv_FlexCon:
597 /* Nothing to do, since the are no flexible constraints in settles */
600 gmx_incons("Unknown constraint quantity for settle");
606 /* Combine virial and error info of the other threads */
607 for (i = 1; i < nth; i++)
609 m_add(vir_r_m_dr, constr->vir_r_m_dr_th[i], vir_r_m_dr);
610 settle_error = constr->settle_error[i];
613 if (econq == econqCoord && settle_error >= 0)
616 if (constr->maxwarn >= 0)
620 "\nstep " "%"GMX_PRId64 ": Water molecule starting at atom %d can not be "
621 "settled.\nCheck for bad contacts and/or reduce the timestep if appropriate.\n",
622 step, ddglatnr(cr->dd, settle->iatoms[settle_error*(1+NRAL(F_SETTLE))+1]));
625 fprintf(fplog, "%s", buf);
627 fprintf(stderr, "%s", buf);
628 constr->warncount_settle++;
629 if (constr->warncount_settle > constr->maxwarn)
631 too_many_constraint_warnings(-1, constr->warncount_settle);
638 free_vetavars(&vetavar);
642 /* The normal uses of constrain() pass step_scaling = 1.0.
643 * The call to constrain() for SD1 that passes step_scaling =
644 * 0.5 also passes vir = NULL, so cannot reach this
645 * assertion. This assertion should remain until someone knows
646 * that this path works for their intended purpose, and then
647 * they can use scaled_delta_t instead of ir->delta_t
649 assert(gmx_within_tol(step_scaling, 1.0, GMX_REAL_EPS));
653 vir_fac = 0.5/(ir->delta_t*ir->delta_t);
656 vir_fac = 0.5/ir->delta_t;
659 case econqForceDispl:
664 gmx_incons("Unsupported constraint quantity for virial");
669 vir_fac *= 2; /* only constraining over half the distance here */
671 for (i = 0; i < DIM; i++)
673 for (j = 0; j < DIM; j++)
675 (*vir)[i][j] = vir_fac*vir_r_m_dr[i][j];
682 dump_confs(fplog, step, constr->warn_mtop, start, homenr, cr, x, xprime, box);
685 if (econq == econqCoord)
687 if (ir->ePull == epullCONSTRAINT)
689 if (EI_DYNAMICS(ir->eI))
691 t = ir->init_t + (step + delta_step)*ir->delta_t;
697 set_pbc(&pbc, ir->ePBC, box);
698 pull_constraint(ir->pull, md, &pbc, cr, ir->delta_t, t, x, xprime, v, *vir);
700 if (constr->ed && delta_step > 0)
702 /* apply the essential dynamcs constraints here */
703 do_edsam(ir, step, cr, xprime, v, box, constr->ed);
710 real *constr_rmsd_data(struct gmx_constr *constr)
714 return lincs_rmsd_data(constr->lincsd);
722 real constr_rmsd(struct gmx_constr *constr, gmx_bool bSD2)
726 return lincs_rmsd(constr->lincsd, bSD2);
734 static void make_shake_sblock_serial(struct gmx_constr *constr,
735 t_idef *idef, t_mdatoms *md)
744 /* Since we are processing the local topology,
745 * the F_CONSTRNC ilist has been concatenated to the F_CONSTR ilist.
747 ncons = idef->il[F_CONSTR].nr/3;
749 init_blocka(&sblocks);
750 gen_sblocks(NULL, 0, md->homenr, idef, &sblocks, FALSE);
753 bstart=(idef->nodeid > 0) ? blocks->multinr[idef->nodeid-1] : 0;
754 nblocks=blocks->multinr[idef->nodeid] - bstart;
757 constr->nblocks = sblocks.nr;
760 fprintf(debug, "ncons: %d, bstart: %d, nblocks: %d\n",
761 ncons, bstart, constr->nblocks);
764 /* Calculate block number for each atom */
765 inv_sblock = make_invblocka(&sblocks, md->nr);
767 done_blocka(&sblocks);
769 /* Store the block number in temp array and
770 * sort the constraints in order of the sblock number
771 * and the atom numbers, really sorting a segment of the array!
774 pr_idef(fplog, 0, "Before Sort", idef);
776 iatom = idef->il[F_CONSTR].iatoms;
778 for (i = 0; (i < ncons); i++, iatom += 3)
780 for (m = 0; (m < 3); m++)
782 sb[i].iatom[m] = iatom[m];
784 sb[i].blocknr = inv_sblock[iatom[1]];
787 /* Now sort the blocks */
790 pr_sortblock(debug, "Before sorting", ncons, sb);
791 fprintf(debug, "Going to sort constraints\n");
794 qsort(sb, ncons, (size_t)sizeof(*sb), pcomp);
798 pr_sortblock(debug, "After sorting", ncons, sb);
801 iatom = idef->il[F_CONSTR].iatoms;
802 for (i = 0; (i < ncons); i++, iatom += 3)
804 for (m = 0; (m < 3); m++)
806 iatom[m] = sb[i].iatom[m];
810 pr_idef(fplog, 0, "After Sort", idef);
814 snew(constr->sblock, constr->nblocks+1);
816 for (i = 0; (i < ncons); i++)
818 if (sb[i].blocknr != bnr)
821 constr->sblock[j++] = 3*i;
825 constr->sblock[j++] = 3*ncons;
827 if (j != (constr->nblocks+1))
829 fprintf(stderr, "bstart: %d\n", bstart);
830 fprintf(stderr, "j: %d, nblocks: %d, ncons: %d\n",
831 j, constr->nblocks, ncons);
832 for (i = 0; (i < ncons); i++)
834 fprintf(stderr, "i: %5d sb[i].blocknr: %5d\n", i, sb[i].blocknr);
836 for (j = 0; (j <= constr->nblocks); j++)
838 fprintf(stderr, "sblock[%3d]=%5d\n", j, (int)constr->sblock[j]);
840 gmx_fatal(FARGS, "DEATH HORROR: "
841 "sblocks does not match idef->il[F_CONSTR]");
847 static void make_shake_sblock_dd(struct gmx_constr *constr,
848 t_ilist *ilcon, t_block *cgs,
854 if (dd->ncg_home+1 > constr->sblock_nalloc)
856 constr->sblock_nalloc = over_alloc_dd(dd->ncg_home+1);
857 srenew(constr->sblock, constr->sblock_nalloc);
861 iatom = ilcon->iatoms;
864 for (c = 0; c < ncons; c++)
866 if (c == 0 || iatom[1] >= cgs->index[cg+1])
868 constr->sblock[constr->nblocks++] = 3*c;
869 while (iatom[1] >= cgs->index[cg+1])
876 constr->sblock[constr->nblocks] = 3*ncons;
879 t_blocka make_at2con(int start, int natoms,
880 t_ilist *ilist, t_iparams *iparams,
881 gmx_bool bDynamics, int *nflexiblecons)
883 int *count, ncon, con, con_tot, nflexcon, ftype, i, a;
890 for (ftype = F_CONSTR; ftype <= F_CONSTRNC; ftype++)
892 ncon = ilist[ftype].nr/3;
893 ia = ilist[ftype].iatoms;
894 for (con = 0; con < ncon; con++)
896 bFlexCon = (iparams[ia[0]].constr.dA == 0 &&
897 iparams[ia[0]].constr.dB == 0);
902 if (bDynamics || !bFlexCon)
904 for (i = 1; i < 3; i++)
913 *nflexiblecons = nflexcon;
916 at2con.nalloc_index = at2con.nr+1;
917 snew(at2con.index, at2con.nalloc_index);
919 for (a = 0; a < natoms; a++)
921 at2con.index[a+1] = at2con.index[a] + count[a];
924 at2con.nra = at2con.index[natoms];
925 at2con.nalloc_a = at2con.nra;
926 snew(at2con.a, at2con.nalloc_a);
928 /* The F_CONSTRNC constraints have constraint numbers
929 * that continue after the last F_CONSTR constraint.
932 for (ftype = F_CONSTR; ftype <= F_CONSTRNC; ftype++)
934 ncon = ilist[ftype].nr/3;
935 ia = ilist[ftype].iatoms;
936 for (con = 0; con < ncon; con++)
938 bFlexCon = (iparams[ia[0]].constr.dA == 0 &&
939 iparams[ia[0]].constr.dB == 0);
940 if (bDynamics || !bFlexCon)
942 for (i = 1; i < 3; i++)
945 at2con.a[at2con.index[a]+count[a]++] = con_tot;
958 static int *make_at2settle(int natoms, const t_ilist *ilist)
964 /* Set all to no settle */
965 for (a = 0; a < natoms; a++)
970 stride = 1 + NRAL(F_SETTLE);
972 for (s = 0; s < ilist->nr; s += stride)
974 at2s[ilist->iatoms[s+1]] = s/stride;
975 at2s[ilist->iatoms[s+2]] = s/stride;
976 at2s[ilist->iatoms[s+3]] = s/stride;
982 void set_constraints(struct gmx_constr *constr,
983 gmx_localtop_t *top, t_inputrec *ir,
984 t_mdatoms *md, t_commrec *cr)
993 if (constr->ncon_tot > 0)
995 /* We are using the local topology,
996 * so there are only F_CONSTR constraints.
998 ncons = idef->il[F_CONSTR].nr/3;
1000 /* With DD we might also need to call LINCS with ncons=0 for
1001 * communicating coordinates to other nodes that do have constraints.
1003 if (ir->eConstrAlg == econtLINCS)
1005 set_lincs(idef, md, EI_DYNAMICS(ir->eI), cr, constr->lincsd);
1007 if (ir->eConstrAlg == econtSHAKE)
1011 make_shake_sblock_dd(constr, &idef->il[F_CONSTR], &top->cgs, cr->dd);
1015 make_shake_sblock_serial(constr, idef, md);
1017 if (ncons > constr->lagr_nalloc)
1019 constr->lagr_nalloc = over_alloc_dd(ncons);
1020 srenew(constr->lagr, constr->lagr_nalloc);
1025 if (idef->il[F_SETTLE].nr > 0 && constr->settled == NULL)
1027 settle = &idef->il[F_SETTLE];
1028 iO = settle->iatoms[1];
1029 iH = settle->iatoms[2];
1031 settle_init(md->massT[iO], md->massT[iH],
1032 md->invmass[iO], md->invmass[iH],
1033 idef->iparams[settle->iatoms[0]].settle.doh,
1034 idef->iparams[settle->iatoms[0]].settle.dhh);
1037 /* Make a selection of the local atoms for essential dynamics */
1038 if (constr->ed && cr->dd)
1040 dd_make_local_ed_indices(cr->dd, constr->ed);
1044 static void constr_recur(t_blocka *at2con,
1045 t_ilist *ilist, t_iparams *iparams, gmx_bool bTopB,
1046 int at, int depth, int nc, int *path,
1047 real r0, real r1, real *r2max,
1059 ncon1 = ilist[F_CONSTR].nr/3;
1060 ia1 = ilist[F_CONSTR].iatoms;
1061 ia2 = ilist[F_CONSTRNC].iatoms;
1063 /* Loop over all constraints connected to this atom */
1064 for (c = at2con->index[at]; c < at2con->index[at+1]; c++)
1067 /* Do not walk over already used constraints */
1069 for (a1 = 0; a1 < depth; a1++)
1071 if (con == path[a1])
1078 ia = constr_iatomptr(ncon1, ia1, ia2, con);
1079 /* Flexible constraints currently have length 0, which is incorrect */
1082 len = iparams[ia[0]].constr.dA;
1086 len = iparams[ia[0]].constr.dB;
1088 /* In the worst case the bond directions alternate */
1099 /* Assume angles of 120 degrees between all bonds */
1100 if (rn0*rn0 + rn1*rn1 + rn0*rn1 > *r2max)
1102 *r2max = rn0*rn0 + rn1*rn1 + r0*rn1;
1105 fprintf(debug, "Found longer constraint distance: r0 %5.3f r1 %5.3f rmax %5.3f\n", rn0, rn1, sqrt(*r2max));
1106 for (a1 = 0; a1 < depth; a1++)
1108 fprintf(debug, " %d %5.3f",
1110 iparams[constr_iatomptr(ncon1, ia1, ia2, con)[0]].constr.dA);
1112 fprintf(debug, " %d %5.3f\n", con, len);
1115 /* Limit the number of recursions to 1000*nc,
1116 * so a call does not take more than a second,
1117 * even for highly connected systems.
1119 if (depth + 1 < nc && *count < 1000*nc)
1131 constr_recur(at2con, ilist, iparams,
1132 bTopB, a1, depth+1, nc, path, rn0, rn1, r2max, count);
1139 static real constr_r_max_moltype(gmx_moltype_t *molt, t_iparams *iparams,
1142 int natoms, nflexcon, *path, at, count;
1145 real r0, r1, r2maxA, r2maxB, rmax, lam0, lam1;
1147 if (molt->ilist[F_CONSTR].nr == 0 &&
1148 molt->ilist[F_CONSTRNC].nr == 0)
1153 natoms = molt->atoms.nr;
1155 at2con = make_at2con(0, natoms, molt->ilist, iparams,
1156 EI_DYNAMICS(ir->eI), &nflexcon);
1157 snew(path, 1+ir->nProjOrder);
1158 for (at = 0; at < 1+ir->nProjOrder; at++)
1164 for (at = 0; at < natoms; at++)
1170 constr_recur(&at2con, molt->ilist, iparams,
1171 FALSE, at, 0, 1+ir->nProjOrder, path, r0, r1, &r2maxA, &count);
1173 if (ir->efep == efepNO)
1175 rmax = sqrt(r2maxA);
1180 for (at = 0; at < natoms; at++)
1185 constr_recur(&at2con, molt->ilist, iparams,
1186 TRUE, at, 0, 1+ir->nProjOrder, path, r0, r1, &r2maxB, &count);
1188 lam0 = ir->fepvals->init_lambda;
1189 if (EI_DYNAMICS(ir->eI))
1191 lam0 += ir->init_step*ir->fepvals->delta_lambda;
1193 rmax = (1 - lam0)*sqrt(r2maxA) + lam0*sqrt(r2maxB);
1194 if (EI_DYNAMICS(ir->eI))
1196 lam1 = ir->fepvals->init_lambda + (ir->init_step + ir->nsteps)*ir->fepvals->delta_lambda;
1197 rmax = max(rmax, (1 - lam1)*sqrt(r2maxA) + lam1*sqrt(r2maxB));
1201 done_blocka(&at2con);
1207 real constr_r_max(FILE *fplog, gmx_mtop_t *mtop, t_inputrec *ir)
1213 for (mt = 0; mt < mtop->nmoltype; mt++)
1216 constr_r_max_moltype(&mtop->moltype[mt],
1217 mtop->ffparams.iparams, ir));
1222 fprintf(fplog, "Maximum distance for %d constraints, at 120 deg. angles, all-trans: %.3f nm\n", 1+ir->nProjOrder, rmax);
1228 gmx_constr_t init_constraints(FILE *fplog,
1229 gmx_mtop_t *mtop, t_inputrec *ir,
1230 gmx_edsam_t ed, t_state *state,
1233 int ncon, nset, nmol, settle_type, i, natoms, mt, nflexcon;
1234 struct gmx_constr *constr;
1237 gmx_mtop_ilistloop_t iloop;
1240 gmx_mtop_ftype_count(mtop, F_CONSTR) +
1241 gmx_mtop_ftype_count(mtop, F_CONSTRNC);
1242 nset = gmx_mtop_ftype_count(mtop, F_SETTLE);
1244 if (ncon+nset == 0 && ir->ePull != epullCONSTRAINT && ed == NULL)
1251 constr->ncon_tot = ncon;
1252 constr->nflexcon = 0;
1255 constr->n_at2con_mt = mtop->nmoltype;
1256 snew(constr->at2con_mt, constr->n_at2con_mt);
1257 for (mt = 0; mt < mtop->nmoltype; mt++)
1259 constr->at2con_mt[mt] = make_at2con(0, mtop->moltype[mt].atoms.nr,
1260 mtop->moltype[mt].ilist,
1261 mtop->ffparams.iparams,
1262 EI_DYNAMICS(ir->eI), &nflexcon);
1263 for (i = 0; i < mtop->nmolblock; i++)
1265 if (mtop->molblock[i].type == mt)
1267 constr->nflexcon += mtop->molblock[i].nmol*nflexcon;
1272 if (constr->nflexcon > 0)
1276 fprintf(fplog, "There are %d flexible constraints\n",
1278 if (ir->fc_stepsize == 0)
1281 "WARNING: step size for flexible constraining = 0\n"
1282 " All flexible constraints will be rigid.\n"
1283 " Will try to keep all flexible constraints at their original length,\n"
1284 " but the lengths may exhibit some drift.\n\n");
1285 constr->nflexcon = 0;
1288 if (constr->nflexcon > 0)
1290 please_cite(fplog, "Hess2002");
1294 if (ir->eConstrAlg == econtLINCS)
1296 constr->lincsd = init_lincs(fplog, mtop,
1297 constr->nflexcon, constr->at2con_mt,
1298 DOMAINDECOMP(cr) && cr->dd->bInterCGcons,
1299 ir->nLincsIter, ir->nProjOrder);
1302 if (ir->eConstrAlg == econtSHAKE)
1304 if (DOMAINDECOMP(cr) && cr->dd->bInterCGcons)
1306 gmx_fatal(FARGS, "SHAKE is not supported with domain decomposition and constraint that cross charge group boundaries, use LINCS");
1308 if (constr->nflexcon)
1310 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");
1312 please_cite(fplog, "Ryckaert77a");
1315 please_cite(fplog, "Barth95a");
1318 constr->shaked = shake_init();
1324 please_cite(fplog, "Miyamoto92a");
1326 constr->bInterCGsettles = inter_charge_group_settles(mtop);
1328 /* Check that we have only one settle type */
1330 iloop = gmx_mtop_ilistloop_init(mtop);
1331 while (gmx_mtop_ilistloop_next(iloop, &ilist, &nmol))
1333 for (i = 0; i < ilist[F_SETTLE].nr; i += 4)
1335 if (settle_type == -1)
1337 settle_type = ilist[F_SETTLE].iatoms[i];
1339 else if (ilist[F_SETTLE].iatoms[i] != settle_type)
1342 "The [molecules] section of your topology specifies more than one block of\n"
1343 "a [moleculetype] with a [settles] block. Only one such is allowed. If you\n"
1344 "are trying to partition your solvent into different *groups* (e.g. for\n"
1345 "freezing, T-coupling, etc.) then you are using the wrong approach. Index\n"
1346 "files specify groups. Otherwise, you may wish to change the least-used\n"
1347 "block of molecules with SETTLE constraints into 3 normal constraints.");
1352 constr->n_at2settle_mt = mtop->nmoltype;
1353 snew(constr->at2settle_mt, constr->n_at2settle_mt);
1354 for (mt = 0; mt < mtop->nmoltype; mt++)
1356 constr->at2settle_mt[mt] =
1357 make_at2settle(mtop->moltype[mt].atoms.nr,
1358 &mtop->moltype[mt].ilist[F_SETTLE]);
1362 constr->maxwarn = 999;
1363 env = getenv("GMX_MAXCONSTRWARN");
1366 constr->maxwarn = 0;
1367 sscanf(env, "%d", &constr->maxwarn);
1371 "Setting the maximum number of constraint warnings to %d\n",
1377 "Setting the maximum number of constraint warnings to %d\n",
1381 if (constr->maxwarn < 0 && fplog)
1383 fprintf(fplog, "maxwarn < 0, will not stop on constraint errors\n");
1385 constr->warncount_lincs = 0;
1386 constr->warncount_settle = 0;
1388 /* Initialize the essential dynamics sampling.
1389 * Put the pointer to the ED struct in constr */
1391 if (ed != NULL || state->edsamstate.nED > 0)
1393 init_edsam(mtop, ir, cr, ed, state->x, state->box, &state->edsamstate);
1396 constr->warn_mtop = mtop;
1401 const t_blocka *atom2constraints_moltype(gmx_constr_t constr)
1403 return constr->at2con_mt;
1406 const int **atom2settle_moltype(gmx_constr_t constr)
1408 return (const int **)constr->at2settle_mt;
1412 gmx_bool inter_charge_group_constraints(const gmx_mtop_t *mtop)
1414 const gmx_moltype_t *molt;
1418 int nat, *at2cg, cg, a, ftype, i;
1422 for (mb = 0; mb < mtop->nmolblock && !bInterCG; mb++)
1424 molt = &mtop->moltype[mtop->molblock[mb].type];
1426 if (molt->ilist[F_CONSTR].nr > 0 ||
1427 molt->ilist[F_CONSTRNC].nr > 0 ||
1428 molt->ilist[F_SETTLE].nr > 0)
1431 snew(at2cg, molt->atoms.nr);
1432 for (cg = 0; cg < cgs->nr; cg++)
1434 for (a = cgs->index[cg]; a < cgs->index[cg+1]; a++)
1440 for (ftype = F_CONSTR; ftype <= F_CONSTRNC; ftype++)
1442 il = &molt->ilist[ftype];
1443 for (i = 0; i < il->nr && !bInterCG; i += 1+NRAL(ftype))
1445 if (at2cg[il->iatoms[i+1]] != at2cg[il->iatoms[i+2]])
1459 gmx_bool inter_charge_group_settles(const gmx_mtop_t *mtop)
1461 const gmx_moltype_t *molt;
1465 int nat, *at2cg, cg, a, ftype, i;
1469 for (mb = 0; mb < mtop->nmolblock && !bInterCG; mb++)
1471 molt = &mtop->moltype[mtop->molblock[mb].type];
1473 if (molt->ilist[F_SETTLE].nr > 0)
1476 snew(at2cg, molt->atoms.nr);
1477 for (cg = 0; cg < cgs->nr; cg++)
1479 for (a = cgs->index[cg]; a < cgs->index[cg+1]; a++)
1485 for (ftype = F_SETTLE; ftype <= F_SETTLE; ftype++)
1487 il = &molt->ilist[ftype];
1488 for (i = 0; i < il->nr && !bInterCG; i += 1+NRAL(F_SETTLE))
1490 if (at2cg[il->iatoms[i+1]] != at2cg[il->iatoms[i+2]] ||
1491 at2cg[il->iatoms[i+1]] != at2cg[il->iatoms[i+3]])
1505 /* helper functions for andersen temperature control, because the
1506 * gmx_constr construct is only defined in constr.c. Return the list
1507 * of blocks (get_sblock) and the number of blocks (get_nblocks). */
1509 extern int *get_sblock(struct gmx_constr *constr)
1511 return constr->sblock;
1514 extern int get_nblocks(struct gmx_constr *constr)
1516 return constr->nblocks;