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45 #include "gromacs/fileio/futil.h"
47 #include "gromacs/fileio/gmxfio.h"
51 #include "gromacs/fileio/filenm.h"
59 #include "mtop_util.h"
61 #include "gmx_ga2la.h"
66 static void pull_print_group_x(FILE *out, ivec dim, const t_pull_group *pgrp)
70 for (m = 0; m < DIM; m++)
74 fprintf(out, "\t%g", pgrp->x[m]);
79 static void pull_print_coord_dr(FILE *out, ivec dim, const t_pull_coord *pcrd)
83 for (m = 0; m < DIM; m++)
87 fprintf(out, "\t%g", pcrd->dr[m]);
92 static void pull_print_x(FILE *out, t_pull *pull, double t)
95 const t_pull_coord *pcrd;
97 fprintf(out, "%.4f", t);
99 for (c = 0; c < pull->ncoord; c++)
101 pcrd = &pull->coord[c];
107 pull_print_group_x(out, pull->dim, &pull->dyna[c]);
111 pull_print_group_x(out, pull->dim, &pull->group[pcrd->group[0]]);
114 pull_print_coord_dr(out, pull->dim, pcrd);
119 static void pull_print_f(FILE *out, t_pull *pull, double t)
123 fprintf(out, "%.4f", t);
125 for (c = 0; c < pull->ncoord; c++)
127 fprintf(out, "\t%g", pull->coord[c].f_scal);
132 void pull_print_output(t_pull *pull, gmx_int64_t step, double time)
134 if ((pull->nstxout != 0) && (step % pull->nstxout == 0))
136 pull_print_x(pull->out_x, pull, time);
139 if ((pull->nstfout != 0) && (step % pull->nstfout == 0))
141 pull_print_f(pull->out_f, pull, time);
145 static FILE *open_pull_out(const char *fn, t_pull *pull, const output_env_t oenv,
146 gmx_bool bCoord, unsigned long Flags)
150 char **setname, buf[10];
152 if (Flags & MD_APPENDFILES)
154 fp = gmx_fio_fopen(fn, "a+");
158 fp = gmx_fio_fopen(fn, "w+");
161 xvgr_header(fp, "Pull COM", "Time (ps)", "Position (nm)",
166 xvgr_header(fp, "Pull force", "Time (ps)", "Force (kJ/mol/nm)",
170 snew(setname, 2*pull->ncoord*DIM);
172 for (c = 0; c < pull->ncoord; c++)
178 for (m = 0; m < DIM; m++)
182 sprintf(buf, "%d %s%c", c+1, "c", 'X'+m);
183 setname[nsets] = strdup(buf);
188 for (m = 0; m < DIM; m++)
192 sprintf(buf, "%d %s%c", c+1, "d", 'X'+m);
193 setname[nsets] = strdup(buf);
200 sprintf(buf, "%d", c+1);
201 setname[nsets] = strdup(buf);
207 xvgr_legend(fp, nsets, (const char**)setname, oenv);
209 for (c = 0; c < nsets; c++)
219 /* Apply forces in a mass weighted fashion */
220 static void apply_forces_grp(const t_pull_group *pgrp, const t_mdatoms *md,
221 const dvec f_pull, int sign, rvec *f)
223 int i, ii, m, start, end;
224 double wmass, inv_wm;
227 end = md->homenr + start;
229 inv_wm = pgrp->wscale*pgrp->invtm;
231 for (i = 0; i < pgrp->nat_loc; i++)
233 ii = pgrp->ind_loc[i];
234 wmass = md->massT[ii];
235 if (pgrp->weight_loc)
237 wmass *= pgrp->weight_loc[i];
240 for (m = 0; m < DIM; m++)
242 f[ii][m] += sign * wmass * f_pull[m] * inv_wm;
247 /* Apply forces in a mass weighted fashion */
248 static void apply_forces(t_pull * pull, t_mdatoms * md, rvec *f)
251 const t_pull_coord *pcrd;
253 for (c = 0; c < pull->ncoord; c++)
255 pcrd = &pull->coord[c];
259 apply_forces_grp(&pull->dyna[c], md, pcrd->f, -1, f);
263 if (pull->group[pcrd->group[0]].nat > 0)
265 apply_forces_grp(&pull->group[pcrd->group[0]], md, pcrd->f, -1, f);
268 apply_forces_grp(&pull->group[pcrd->group[1]], md, pcrd->f, 1, f);
272 static double max_pull_distance2(const t_pull *pull, const t_pbc *pbc)
277 max_d2 = GMX_DOUBLE_MAX;
279 if (pull->eGeom != epullgDIRPBC)
281 for (m = 0; m < pbc->ndim_ePBC; m++)
283 if (pull->dim[m] != 0)
285 max_d2 = min(max_d2, norm2(pbc->box[m]));
293 static void low_get_pull_coord_dr(const t_pull *pull,
294 const t_pull_coord *pcrd,
295 const t_pbc *pbc, double t,
296 dvec xg, dvec xref, double max_dist2,
299 const t_pull_group *pgrp0, *pgrp1;
301 dvec xrefr, dref = {0, 0, 0};
304 pgrp0 = &pull->group[pcrd->group[0]];
305 pgrp1 = &pull->group[pcrd->group[1]];
307 /* Only the first group can be an absolute reference, in that case nat=0 */
310 for (m = 0; m < DIM; m++)
312 xref[m] = pcrd->origin[m];
316 copy_dvec(xref, xrefr);
318 if (pull->eGeom == epullgDIRPBC)
320 for (m = 0; m < DIM; m++)
322 dref[m] = (pcrd->init + pcrd->rate*t)*pcrd->vec[m];
324 /* Add the reference position, so we use the correct periodic image */
325 dvec_inc(xrefr, dref);
328 pbc_dx_d(pbc, xg, xrefr, dr);
330 for (m = 0; m < DIM; m++)
332 dr[m] *= pull->dim[m];
335 if (max_dist2 >= 0 && dr2 > 0.98*0.98*max_dist2)
337 gmx_fatal(FARGS, "Distance between pull groups %d and %d (%f nm) is larger than 0.49 times the box size (%f)",
338 pcrd->group[0], pcrd->group[1], sqrt(dr2), sqrt(max_dist2));
341 if (pull->eGeom == epullgDIRPBC)
347 static void get_pull_coord_dr(const t_pull *pull,
349 const t_pbc *pbc, double t,
353 const t_pull_coord *pcrd;
355 if (pull->eGeom == epullgDIRPBC)
361 md2 = max_pull_distance2(pull, pbc);
364 pcrd = &pull->coord[coord_ind];
366 low_get_pull_coord_dr(pull, pcrd, pbc, t,
367 pull->group[pcrd->group[1]].x,
368 PULL_CYL(pull) ? pull->dyna[coord_ind].x : pull->group[pcrd->group[0]].x,
373 void get_pull_coord_distance(const t_pull *pull,
375 const t_pbc *pbc, double t,
376 dvec dr, double *dev)
378 static gmx_bool bWarned = FALSE; /* TODO: this should be fixed for thread-safety,
379 but is fairly benign */
380 const t_pull_coord *pcrd;
382 double ref, drs, inpr;
384 pcrd = &pull->coord[coord_ind];
386 get_pull_coord_dr(pull, coord_ind, pbc, t, dr);
388 ref = pcrd->init + pcrd->rate*t;
393 /* Pull along the vector between the com's */
394 if (ref < 0 && !bWarned)
396 fprintf(stderr, "\nPull reference distance for coordinate %d is negative (%f)\n", coord_ind+1, ref);
402 /* With no vector we can not determine the direction for the force,
403 * so we set the force to zero.
409 /* Determine the deviation */
418 for (m = 0; m < DIM; m++)
420 inpr += pcrd->vec[m]*dr[m];
427 void clear_pull_forces(t_pull *pull)
431 /* Zeroing the forces is only required for constraint pulling.
432 * It can happen that multiple constraint steps need to be applied
433 * and therefore the constraint forces need to be accumulated.
435 for (i = 0; i < pull->ncoord; i++)
437 clear_dvec(pull->coord[i].f);
438 pull->coord[i].f_scal = 0;
442 /* Apply constraint using SHAKE */
443 static void do_constraint(t_pull *pull, t_pbc *pbc,
445 gmx_bool bMaster, tensor vir,
449 dvec *r_ij; /* x[i] com of i in prev. step. Obeys constr. -> r_ij[i] */
450 dvec unc_ij; /* xp[i] com of i this step, before constr. -> unc_ij */
451 dvec *rnew; /* current 'new' positions of the groups */
452 double *dr_tot; /* the total update of the coords */
456 double lambda, rm, mass, invdt = 0;
457 gmx_bool bConverged_all, bConverged = FALSE;
458 int niter = 0, g, c, ii, j, m, max_iter = 100;
460 dvec f; /* the pull force */
462 t_pull_group *pdyna, *pgrp0, *pgrp1;
465 snew(r_ij, pull->ncoord);
466 snew(dr_tot, pull->ncoord);
468 snew(rnew, pull->ngroup);
470 /* copy the current unconstrained positions for use in iterations. We
471 iterate until rinew[i] and rjnew[j] obey the constraints. Then
472 rinew - pull.x_unc[i] is the correction dr to group i */
473 for (g = 0; g < pull->ngroup; g++)
475 copy_dvec(pull->group[g].xp, rnew[g]);
479 /* There is only one pull coordinate and reference group */
480 copy_dvec(pull->dyna[0].xp, rnew[pull->coord[0].group[0]]);
483 /* Determine the constraint directions from the old positions */
484 for (c = 0; c < pull->ncoord; c++)
486 get_pull_coord_dr(pull, c, pbc, t, r_ij[c]);
487 /* Store the difference vector at time t for printing */
488 copy_dvec(r_ij[c], pull->coord[c].dr);
491 fprintf(debug, "Pull coord %d dr %f %f %f\n",
492 c, r_ij[c][XX], r_ij[c][YY], r_ij[c][ZZ]);
495 if (pull->eGeom == epullgDIR || pull->eGeom == epullgDIRPBC)
497 /* Select the component along vec */
499 for (m = 0; m < DIM; m++)
501 a += pull->coord[c].vec[m]*r_ij[c][m];
503 for (m = 0; m < DIM; m++)
505 r_ij[c][m] = a*pull->coord[c].vec[m];
510 bConverged_all = FALSE;
511 while (!bConverged_all && niter < max_iter)
513 bConverged_all = TRUE;
515 /* loop over all constraints */
516 for (c = 0; c < pull->ncoord; c++)
520 pcrd = &pull->coord[c];
521 pgrp0 = &pull->group[pcrd->group[0]];
522 pgrp1 = &pull->group[pcrd->group[1]];
524 /* Get the current difference vector */
525 low_get_pull_coord_dr(pull, pcrd, pbc, t,
526 rnew[pcrd->group[1]],
527 rnew[pcrd->group[0]],
530 ref = pcrd->init + pcrd->rate*t;
534 fprintf(debug, "Pull coord %d, iteration %d\n", c, niter);
537 rm = 1.0/(pgrp0->invtm + pgrp1->invtm);
544 gmx_fatal(FARGS, "The pull constraint reference distance for group %d is <= 0 (%f)", c, ref);
548 double q, c_a, c_b, c_c;
550 c_a = diprod(r_ij[c], r_ij[c]);
551 c_b = diprod(unc_ij, r_ij[c])*2;
552 c_c = diprod(unc_ij, unc_ij) - dsqr(ref);
556 q = -0.5*(c_b - sqrt(c_b*c_b - 4*c_a*c_c));
561 q = -0.5*(c_b + sqrt(c_b*c_b - 4*c_a*c_c));
568 "Pull ax^2+bx+c=0: a=%e b=%e c=%e lambda=%e\n",
569 c_a, c_b, c_c, lambda);
573 /* The position corrections dr due to the constraints */
574 dsvmul(-lambda*rm*pgrp1->invtm, r_ij[c], dr1);
575 dsvmul( lambda*rm*pgrp0->invtm, r_ij[c], dr0);
576 dr_tot[c] += -lambda*dnorm(r_ij[c]);
581 /* A 1-dimensional constraint along a vector */
583 for (m = 0; m < DIM; m++)
585 vec[m] = pcrd->vec[m];
586 a += unc_ij[m]*vec[m];
588 /* Select only the component along the vector */
589 dsvmul(a, vec, unc_ij);
593 fprintf(debug, "Pull inpr %e lambda: %e\n", a, lambda);
596 /* The position corrections dr due to the constraints */
597 dsvmul(-lambda*rm*pgrp1->invtm, vec, dr1);
598 dsvmul( lambda*rm*pgrp0->invtm, vec, dr0);
599 dr_tot[c] += -lambda;
610 low_get_pull_coord_dr(pull, pcrd, pbc, t, rnew[g1], rnew[g0], -1, tmp);
611 low_get_pull_coord_dr(pull, pcrd, pbc, t, dr1, dr0, -1, tmp3);
613 "Pull cur %8.5f %8.5f %8.5f j:%8.5f %8.5f %8.5f d: %8.5f\n",
614 rnew[g0][0], rnew[g0][1], rnew[g0][2],
615 rnew[g1][0], rnew[g1][1], rnew[g1][2], dnorm(tmp));
617 "Pull ref %8s %8s %8s %8s %8s %8s d: %8.5f\n",
618 "", "", "", "", "", "", ref);
620 "Pull cor %8.5f %8.5f %8.5f j:%8.5f %8.5f %8.5f d: %8.5f\n",
621 dr0[0], dr0[1], dr0[2],
622 dr1[0], dr1[1], dr1[2],
626 /* Update the COMs with dr */
627 dvec_inc(rnew[pcrd->group[1]], dr1);
628 dvec_inc(rnew[pcrd->group[0]], dr0);
631 /* Check if all constraints are fullfilled now */
632 for (c = 0; c < pull->ncoord; c++)
634 pcrd = &pull->coord[c];
636 low_get_pull_coord_dr(pull, pcrd, pbc, t,
637 rnew[pcrd->group[1]],
638 rnew[pcrd->group[0]],
644 bConverged = fabs(dnorm(unc_ij) - ref) < pull->constr_tol;
649 for (m = 0; m < DIM; m++)
651 vec[m] = pcrd->vec[m];
653 inpr = diprod(unc_ij, vec);
654 dsvmul(inpr, vec, unc_ij);
656 fabs(diprod(unc_ij, vec) - ref) < pull->constr_tol;
664 fprintf(debug, "NOT CONVERGED YET: Group %d:"
665 "d_ref = %f, current d = %f\n",
666 g, ref, dnorm(unc_ij));
669 bConverged_all = FALSE;
674 /* if after all constraints are dealt with and bConverged is still TRUE
675 we're finished, if not we do another iteration */
677 if (niter > max_iter)
679 gmx_fatal(FARGS, "Too many iterations for constraint run: %d", niter);
682 /* DONE ITERATING, NOW UPDATE COORDINATES AND CALC. CONSTRAINT FORCES */
689 /* update atoms in the groups */
690 for (g = 0; g < pull->ngroup; g++)
692 const t_pull_group *pgrp;
695 if (PULL_CYL(pull) && g == pull->coord[0].group[0])
697 pgrp = &pull->dyna[0];
701 pgrp = &pull->group[g];
704 /* get the final constraint displacement dr for group g */
705 dvec_sub(rnew[g], pgrp->xp, dr);
706 /* select components of dr */
707 for (m = 0; m < DIM; m++)
709 dr[m] *= pull->dim[m];
712 /* update the atom positions */
714 for (j = 0; j < pgrp->nat_loc; j++)
716 ii = pgrp->ind_loc[j];
717 if (pgrp->weight_loc)
719 dsvmul(pgrp->wscale*pgrp->weight_loc[j], dr, tmp);
721 for (m = 0; m < DIM; m++)
727 for (m = 0; m < DIM; m++)
729 v[ii][m] += invdt*tmp[m];
735 /* calculate the constraint forces, used for output and virial only */
736 for (c = 0; c < pull->ncoord; c++)
738 pcrd = &pull->coord[c];
739 pcrd->f_scal = dr_tot[c]/((pull->group[pcrd->group[0]].invtm + pull->group[pcrd->group[1]].invtm)*dt*dt);
745 /* Add the pull contribution to the virial */
746 f_invr = pcrd->f_scal/dnorm(r_ij[c]);
748 for (j = 0; j < DIM; j++)
750 for (m = 0; m < DIM; m++)
752 vir[j][m] -= 0.5*f_invr*r_ij[c][j]*r_ij[c][m];
758 /* finished! I hope. Give back some memory */
764 /* Pulling with a harmonic umbrella potential or constant force */
765 static void do_pull_pot(int ePull,
766 t_pull *pull, t_pbc *pbc, double t, real lambda,
767 real *V, tensor vir, real *dVdl)
770 double dev, ndr, invdr;
774 /* loop over the pull coordinates */
777 for (c = 0; c < pull->ncoord; c++)
779 pcrd = &pull->coord[c];
781 get_pull_coord_distance(pull, c, pbc, t, pcrd->dr, &dev);
783 k = (1.0 - lambda)*pcrd->k + lambda*pcrd->kB;
784 dkdl = pcrd->kB - pcrd->k;
789 ndr = dnorm(pcrd->dr);
791 if (ePull == epullUMBRELLA)
793 pcrd->f_scal = -k*dev;
794 *V += 0.5* k*dsqr(dev);
795 *dVdl += 0.5*dkdl*dsqr(dev);
803 for (m = 0; m < DIM; m++)
805 pcrd->f[m] = pcrd->f_scal*pcrd->dr[m]*invdr;
811 if (ePull == epullUMBRELLA)
813 pcrd->f_scal = -k*dev;
814 *V += 0.5* k*dsqr(dev);
815 *dVdl += 0.5*dkdl*dsqr(dev);
820 for (m = 0; m < DIM; m++)
822 ndr += pcrd->vec[m]*pcrd->dr[m];
828 for (m = 0; m < DIM; m++)
830 pcrd->f[m] = pcrd->f_scal*pcrd->vec[m];
837 /* Add the pull contribution to the virial */
838 for (j = 0; j < DIM; j++)
840 for (m = 0; m < DIM; m++)
842 vir[j][m] -= 0.5*pcrd->f[j]*pcrd->dr[m];
849 real pull_potential(int ePull, t_pull *pull, t_mdatoms *md, t_pbc *pbc,
850 t_commrec *cr, double t, real lambda,
851 rvec *x, rvec *f, tensor vir, real *dvdlambda)
855 pull_calc_coms(cr, pull, md, pbc, t, x, NULL);
857 do_pull_pot(ePull, pull, pbc, t, lambda,
858 &V, pull->bVirial && MASTER(cr) ? vir : NULL, &dVdl);
860 /* Distribute forces over pulled groups */
861 apply_forces(pull, md, f);
868 return (MASTER(cr) ? V : 0.0);
871 void pull_constraint(t_pull *pull, t_mdatoms *md, t_pbc *pbc,
872 t_commrec *cr, double dt, double t,
873 rvec *x, rvec *xp, rvec *v, tensor vir)
875 pull_calc_coms(cr, pull, md, pbc, t, x, xp);
877 do_constraint(pull, pbc, xp, v, pull->bVirial && MASTER(cr), vir, dt, t);
880 static void make_local_pull_group(gmx_ga2la_t ga2la,
881 t_pull_group *pg, int start, int end)
886 for (i = 0; i < pg->nat; i++)
891 if (!ga2la_get_home(ga2la, ii, &ii))
896 if (ii >= start && ii < end)
898 /* This is a home atom, add it to the local pull group */
899 if (pg->nat_loc >= pg->nalloc_loc)
901 pg->nalloc_loc = over_alloc_dd(pg->nat_loc+1);
902 srenew(pg->ind_loc, pg->nalloc_loc);
903 if (pg->epgrppbc == epgrppbcCOS || pg->weight)
905 srenew(pg->weight_loc, pg->nalloc_loc);
908 pg->ind_loc[pg->nat_loc] = ii;
911 pg->weight_loc[pg->nat_loc] = pg->weight[i];
918 void dd_make_local_pull_groups(gmx_domdec_t *dd, t_pull *pull, t_mdatoms *md)
932 for (g = 0; g < pull->ngroup; g++)
934 make_local_pull_group(ga2la, &pull->group[g],
935 md->start, md->start+md->homenr);
939 static void init_pull_group_index(FILE *fplog, t_commrec *cr,
941 int g, t_pull_group *pg, ivec pulldims,
942 gmx_mtop_t *mtop, t_inputrec *ir, real lambda)
944 int i, ii, d, nfrozen, ndim;
946 double tmass, wmass, wwmass;
948 gmx_ga2la_t ga2la = NULL;
949 gmx_groups_t *groups;
950 gmx_mtop_atomlookup_t alook;
953 bDomDec = (cr && DOMAINDECOMP(cr));
956 ga2la = cr->dd->ga2la;
959 if (EI_ENERGY_MINIMIZATION(ir->eI) || ir->eI == eiBD)
961 /* There are no masses in the integrator.
962 * But we still want to have the correct mass-weighted COMs.
963 * So we store the real masses in the weights.
964 * We do not set nweight, so these weights do not end up in the tpx file.
966 if (pg->nweight == 0)
968 snew(pg->weight, pg->nat);
977 pg->weight_loc = NULL;
981 pg->nat_loc = pg->nat;
982 pg->ind_loc = pg->ind;
983 if (pg->epgrppbc == epgrppbcCOS)
985 snew(pg->weight_loc, pg->nat);
989 pg->weight_loc = pg->weight;
993 groups = &mtop->groups;
995 alook = gmx_mtop_atomlookup_init(mtop);
1001 for (i = 0; i < pg->nat; i++)
1004 gmx_mtop_atomnr_to_atom(alook, ii, &atom);
1005 if (cr && PAR(cr) && !bDomDec && ii >= start && ii < end)
1007 pg->ind_loc[pg->nat_loc++] = ii;
1009 if (ir->opts.nFreeze)
1011 for (d = 0; d < DIM; d++)
1013 if (pulldims[d] && ir->opts.nFreeze[ggrpnr(groups, egcFREEZE, ii)][d])
1019 if (ir->efep == efepNO)
1025 m = (1 - lambda)*atom->m + lambda*atom->mB;
1027 if (pg->nweight > 0)
1035 if (EI_ENERGY_MINIMIZATION(ir->eI))
1037 /* Move the mass to the weight */
1042 else if (ir->eI == eiBD)
1046 mbd = ir->bd_fric*ir->delta_t;
1050 if (groups->grpnr[egcTC] == NULL)
1052 mbd = ir->delta_t/ir->opts.tau_t[0];
1056 mbd = ir->delta_t/ir->opts.tau_t[groups->grpnr[egcTC][ii]];
1068 gmx_mtop_atomlookup_destroy(alook);
1072 gmx_fatal(FARGS, "The total%s mass of pull group %d is zero",
1073 pg->weight ? " weighted" : "", g);
1078 "Pull group %d: %5d atoms, mass %9.3f", g, pg->nat, tmass);
1079 if (pg->weight || EI_ENERGY_MINIMIZATION(ir->eI) || ir->eI == eiBD)
1081 fprintf(fplog, ", weighted mass %9.3f", wmass*wmass/wwmass);
1083 if (pg->epgrppbc == epgrppbcCOS)
1085 fprintf(fplog, ", cosine weighting will be used");
1087 fprintf(fplog, "\n");
1092 /* A value > 0 signals not frozen, it is updated later */
1098 for (d = 0; d < DIM; d++)
1100 ndim += pulldims[d]*pg->nat;
1102 if (fplog && nfrozen > 0 && nfrozen < ndim)
1105 "\nWARNING: In pull group %d some, but not all of the degrees of freedom\n"
1106 " that are subject to pulling are frozen.\n"
1107 " For pulling the whole group will be frozen.\n\n",
1115 void init_pull(FILE *fplog, t_inputrec *ir, int nfile, const t_filenm fnm[],
1116 gmx_mtop_t *mtop, t_commrec *cr, const output_env_t oenv, real lambda,
1117 gmx_bool bOutFile, unsigned long Flags)
1121 int c, g, start = 0, end = 0, m;
1125 pull->ePBC = ir->ePBC;
1128 case epbcNONE: pull->npbcdim = 0; break;
1129 case epbcXY: pull->npbcdim = 2; break;
1130 default: pull->npbcdim = 3; break;
1135 gmx_bool bAbs, bCos;
1138 for (c = 0; c < pull->ncoord; c++)
1140 if (pull->group[pull->coord[c].group[0]].nat == 0 ||
1141 pull->group[pull->coord[c].group[1]].nat == 0)
1147 fprintf(fplog, "\nWill apply %s COM pulling in geometry '%s'\n",
1148 EPULLTYPE(ir->ePull), EPULLGEOM(pull->eGeom));
1149 fprintf(fplog, "with %d pull coordinate%s and %d group%s\n",
1150 pull->ncoord, pull->ncoord == 1 ? "" : "s",
1151 pull->ngroup, pull->ngroup == 1 ? "" : "s");
1154 fprintf(fplog, "with an absolute reference\n");
1157 for (g = 0; g < pull->ngroup; g++)
1159 if (pull->group[g].nat > 1 &&
1160 pull->group[g].pbcatom < 0)
1162 /* We are using cosine weighting */
1163 fprintf(fplog, "Cosine weighting is used for group %d\n", g);
1169 please_cite(fplog, "Engin2010");
1173 /* We always add the virial contribution,
1174 * except for geometry = direction_periodic where this is impossible.
1176 pull->bVirial = (pull->eGeom != epullgDIRPBC);
1177 if (getenv("GMX_NO_PULLVIR") != NULL)
1181 fprintf(fplog, "Found env. var., will not add the virial contribution of the COM pull forces\n");
1183 pull->bVirial = FALSE;
1186 if (cr && PARTDECOMP(cr))
1188 pd_at_range(cr, &start, &end);
1192 pull->dbuf_cyl = NULL;
1193 pull->bRefAt = FALSE;
1195 for (g = 0; g < pull->ngroup; g++)
1197 pgrp = &pull->group[g];
1198 pgrp->epgrppbc = epgrppbcNONE;
1201 /* Determine if we need to take PBC into account for calculating
1202 * the COM's of the pull groups.
1204 for (m = 0; m < pull->npbcdim; m++)
1206 if (pull->dim[m] && pgrp->nat > 1)
1208 if (pgrp->pbcatom >= 0)
1210 pgrp->epgrppbc = epgrppbcREFAT;
1211 pull->bRefAt = TRUE;
1217 gmx_fatal(FARGS, "Pull groups can not have relative weights and cosine weighting at same time");
1219 pgrp->epgrppbc = epgrppbcCOS;
1220 if (pull->cosdim >= 0 && pull->cosdim != m)
1222 gmx_fatal(FARGS, "Can only use cosine weighting with pulling in one dimension (use mdp option pull_dim)");
1228 /* Set the indices */
1229 init_pull_group_index(fplog, cr, start, end, g, pgrp, pull->dim, mtop, ir, lambda);
1230 if (PULL_CYL(pull) && pgrp->invtm == 0)
1232 gmx_fatal(FARGS, "Can not have frozen atoms in a cylinder pull group");
1237 /* Absolute reference, set the inverse mass to zero */
1243 /* if we use dynamic reference groups, do some initialising for them */
1246 if (ir->ePull == epullCONSTRAINT && pull->ncoord > 1)
1248 /* We can't easily update the single reference group with multiple
1249 * constraints. This would require recalculating COMs.
1251 gmx_fatal(FARGS, "Constraint COM pulling supports only one coordinate with geometry=cylinder, you can use umbrella pulling with multiple coordinates");
1254 for (c = 0; c < pull->ncoord; c++)
1256 if (pull->group[pull->coord[c].group[0]].nat == 0)
1258 gmx_fatal(FARGS, "Dynamic reference groups are not supported when using absolute reference!\n");
1262 snew(pull->dyna, pull->ncoord);
1265 /* Only do I/O when we are doing dynamics and if we are the MASTER */
1270 if (pull->nstxout > 0)
1272 pull->out_x = open_pull_out(opt2fn("-px", nfile, fnm), pull, oenv, TRUE, Flags);
1274 if (pull->nstfout > 0)
1276 pull->out_f = open_pull_out(opt2fn("-pf", nfile, fnm), pull, oenv,
1282 void finish_pull(t_pull *pull)
1286 gmx_fio_fclose(pull->out_x);
1290 gmx_fio_fclose(pull->out_f);