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61 #include "mtop_util.h"
63 #include "gmx_ga2la.h"
66 static void pull_print_x_grp(FILE *out, gmx_bool bRef, ivec dim, t_pullgrp *pgrp)
70 for (m = 0; m < DIM; m++)
74 fprintf(out, "\t%g", bRef ? pgrp->x[m] : pgrp->dr[m]);
79 static void pull_print_x(FILE *out, t_pull *pull, double t)
83 fprintf(out, "%.4f", t);
87 for (g = 1; g < 1+pull->ngrp; g++)
89 pull_print_x_grp(out, TRUE, pull->dim, &pull->dyna[g]);
90 pull_print_x_grp(out, FALSE, pull->dim, &pull->grp[g]);
95 for (g = 0; g < 1+pull->ngrp; g++)
97 if (pull->grp[g].nat > 0)
99 pull_print_x_grp(out, g == 0, pull->dim, &pull->grp[g]);
106 static void pull_print_f(FILE *out, t_pull *pull, double t)
110 fprintf(out, "%.4f", t);
112 for (g = 1; g < 1+pull->ngrp; g++)
114 if (pull->eGeom == epullgPOS)
116 for (d = 0; d < DIM; d++)
120 fprintf(out, "\t%g", pull->grp[g].f[d]);
126 fprintf(out, "\t%g", pull->grp[g].f_scal);
132 void pull_print_output(t_pull *pull, gmx_large_int_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, (1+pull->ngrp)*DIM);
172 for (g = 0; g < 1+pull->ngrp; g++)
174 if (pull->grp[g].nat > 0 &&
175 (g > 0 || (bCoord && !PULL_CYL(pull))))
177 if (bCoord || pull->eGeom == epullgPOS)
181 for (m = 0; m < DIM; m++)
185 sprintf(buf, "%d %s%c", g, "c", 'X'+m);
186 setname[nsets] = strdup(buf);
191 for (m = 0; m < DIM; m++)
195 sprintf(buf, "%d %s%c",
196 g, (bCoord && g > 0) ? "d" : "", 'X'+m);
197 setname[nsets] = strdup(buf);
204 sprintf(buf, "%d", g);
205 setname[nsets] = strdup(buf);
210 if (bCoord || nsets > 1)
212 xvgr_legend(fp, nsets, (const char**)setname, oenv);
214 for (g = 0; g < nsets; g++)
224 /* Apply forces in a mass weighted fashion */
225 static void apply_forces_grp(t_pullgrp *pgrp, t_mdatoms * md,
227 dvec f_pull, int sign, rvec *f)
229 int i, ii, m, start, end;
230 double wmass, inv_wm;
233 end = md->homenr + start;
235 inv_wm = pgrp->wscale*pgrp->invtm;
237 for (i = 0; i < pgrp->nat_loc; i++)
239 ii = pgrp->ind_loc[i];
240 wmass = md->massT[ii];
241 if (pgrp->weight_loc)
243 wmass *= pgrp->weight_loc[i];
246 for (m = 0; m < DIM; m++)
248 f[ii][m] += sign * wmass * f_pull[m] * inv_wm;
253 /* Apply forces in a mass weighted fashion */
254 static void apply_forces(t_pull * pull, t_mdatoms * md, gmx_ga2la_t ga2la,
260 for (i = 1; i < pull->ngrp+1; i++)
262 pgrp = &(pull->grp[i]);
263 apply_forces_grp(pgrp, md, ga2la, pgrp->f, 1, f);
264 if (pull->grp[0].nat)
268 apply_forces_grp(&(pull->dyna[i]), md, ga2la, pgrp->f, -1, f);
272 apply_forces_grp(&(pull->grp[0]), md, ga2la, pgrp->f, -1, f);
278 static double max_pull_distance2(const t_pull *pull, const t_pbc *pbc)
283 max_d2 = GMX_DOUBLE_MAX;
285 if (pull->eGeom != epullgDIRPBC)
287 for (m = 0; m < pbc->ndim_ePBC; m++)
289 if (pull->dim[m] != 0)
291 max_d2 = min(max_d2, norm2(pbc->box[m]));
299 static void get_pullgrps_dr(const t_pull *pull, const t_pbc *pbc, int g, double t,
300 dvec xg, dvec xref, double max_dist2,
303 t_pullgrp *pref, *pgrp;
305 dvec xrefr, dref = {0, 0, 0};
308 pgrp = &pull->grp[g];
310 copy_dvec(xref, xrefr);
312 if (pull->eGeom == epullgDIRPBC)
314 for (m = 0; m < DIM; m++)
316 dref[m] = (pgrp->init[0] + pgrp->rate*t)*pull->grp[g].vec[m];
318 /* Add the reference position, so we use the correct periodic image */
319 dvec_inc(xrefr, dref);
322 pbc_dx_d(pbc, xg, xrefr, dr);
324 for (m = 0; m < DIM; m++)
326 dr[m] *= pull->dim[m];
329 if (max_dist2 >= 0 && dr2 > 0.98*0.98*max_dist2)
331 gmx_fatal(FARGS, "Distance of pull group %d (%f nm) is larger than 0.49 times the box size (%f)", g, sqrt(dr2), sqrt(max_dist2));
334 if (pull->eGeom == epullgDIRPBC)
340 static void get_pullgrp_dr(const t_pull *pull, const t_pbc *pbc, int g, double t,
345 if (pull->eGeom == epullgDIRPBC)
351 md2 = max_pull_distance2(pull, pbc);
354 get_pullgrps_dr(pull, pbc, g, t,
356 PULL_CYL(pull) ? pull->dyna[g].x : pull->grp[0].x,
361 void get_pullgrp_distance(t_pull *pull, t_pbc *pbc, int g, double t,
364 static gmx_bool bWarned = FALSE; /* TODO: this should be fixed for thread-safety,
365 but is fairly benign */
371 pgrp = &pull->grp[g];
373 get_pullgrp_dr(pull, pbc, g, t, dr);
375 if (pull->eGeom == epullgPOS)
377 for (m = 0; m < DIM; m++)
379 ref[m] = pgrp->init[m] + pgrp->rate*t*pgrp->vec[m];
384 ref[0] = pgrp->init[0] + pgrp->rate*t;
390 /* Pull along the vector between the com's */
391 if (ref[0] < 0 && !bWarned)
393 fprintf(stderr, "\nPull reference distance for group %d is negative (%f)\n", g, ref[0]);
399 /* With no vector we can not determine the direction for the force,
400 * so we set the force to zero.
406 /* Determine the deviation */
407 dev[0] = drs - ref[0];
415 for (m = 0; m < DIM; m++)
417 inpr += pgrp->vec[m]*dr[m];
419 dev[0] = inpr - ref[0];
422 /* Determine the difference of dr and ref along each dimension */
423 for (m = 0; m < DIM; m++)
425 dev[m] = (dr[m] - ref[m])*pull->dim[m];
431 void clear_pull_forces(t_pull *pull)
435 /* Zeroing the forces is only required for constraint pulling.
436 * It can happen that multiple constraint steps need to be applied
437 * and therefore the constraint forces need to be accumulated.
439 for (i = 0; i < 1+pull->ngrp; i++)
441 clear_dvec(pull->grp[i].f);
442 pull->grp[i].f_scal = 0;
446 /* Apply constraint using SHAKE */
447 static void do_constraint(t_pull *pull, t_mdatoms *md, t_pbc *pbc,
449 gmx_bool bMaster, tensor vir,
453 dvec *r_ij; /* x[i] com of i in prev. step. Obeys constr. -> r_ij[i] */
454 dvec unc_ij; /* xp[i] com of i this step, before constr. -> unc_ij */
456 dvec *rinew; /* current 'new' position of group i */
457 dvec *rjnew; /* current 'new' position of group j */
460 double lambda, rm, mass, invdt = 0;
461 gmx_bool bConverged_all, bConverged = FALSE;
462 int niter = 0, g, ii, j, m, max_iter = 100;
463 double q, a, b, c; /* for solving the quadratic equation,
464 see Num. Recipes in C ed 2 p. 184 */
465 dvec *dr; /* correction for group i */
466 dvec ref_dr; /* correction for group j */
467 dvec f; /* the pull force */
469 t_pullgrp *pdyna, *pgrp, *pref;
471 snew(r_ij, pull->ngrp+1);
474 snew(rjnew, pull->ngrp+1);
480 snew(dr, pull->ngrp+1);
481 snew(rinew, pull->ngrp+1);
483 /* copy the current unconstrained positions for use in iterations. We
484 iterate until rinew[i] and rjnew[j] obey the constraints. Then
485 rinew - pull.x_unc[i] is the correction dr to group i */
486 for (g = 1; g < 1+pull->ngrp; g++)
488 copy_dvec(pull->grp[g].xp, rinew[g]);
492 for (g = 1; g < 1+pull->ngrp; g++)
494 copy_dvec(pull->dyna[g].xp, rjnew[g]);
499 copy_dvec(pull->grp[0].xp, rjnew[0]);
502 /* Determine the constraint directions from the old positions */
503 for (g = 1; g < 1+pull->ngrp; g++)
505 get_pullgrp_dr(pull, pbc, g, t, r_ij[g]);
506 /* Store the difference vector at time t for printing */
507 copy_dvec(r_ij[g], pull->grp[g].dr);
510 fprintf(debug, "Pull group %d dr %f %f %f\n",
511 g, r_ij[g][XX], r_ij[g][YY], r_ij[g][ZZ]);
514 if (pull->eGeom == epullgDIR || pull->eGeom == epullgDIRPBC)
516 /* Select the component along vec */
518 for (m = 0; m < DIM; m++)
520 a += pull->grp[g].vec[m]*r_ij[g][m];
522 for (m = 0; m < DIM; m++)
524 r_ij[g][m] = a*pull->grp[g].vec[m];
529 bConverged_all = FALSE;
530 while (!bConverged_all && niter < max_iter)
532 bConverged_all = TRUE;
534 /* loop over all constraints */
535 for (g = 1; g < 1+pull->ngrp; g++)
537 pgrp = &pull->grp[g];
540 pref = &pull->dyna[g];
544 pref = &pull->grp[0];
547 /* Get the current difference vector */
548 get_pullgrps_dr(pull, pbc, g, t, rinew[g], rjnew[PULL_CYL(pull) ? g : 0],
551 if (pull->eGeom == epullgPOS)
553 for (m = 0; m < DIM; m++)
555 ref[m] = pgrp->init[m] + pgrp->rate*t*pgrp->vec[m];
560 ref[0] = pgrp->init[0] + pgrp->rate*t;
561 /* Keep the compiler happy */
568 fprintf(debug, "Pull group %d, iteration %d\n", g, niter);
571 rm = 1.0/(pull->grp[g].invtm + pref->invtm);
578 gmx_fatal(FARGS, "The pull constraint reference distance for group %d is <= 0 (%f)", g, ref[0]);
581 a = diprod(r_ij[g], r_ij[g]);
582 b = diprod(unc_ij, r_ij[g])*2;
583 c = diprod(unc_ij, unc_ij) - dsqr(ref[0]);
587 q = -0.5*(b - sqrt(b*b - 4*a*c));
592 q = -0.5*(b + sqrt(b*b - 4*a*c));
599 "Pull ax^2+bx+c=0: a=%e b=%e c=%e lambda=%e\n",
603 /* The position corrections dr due to the constraints */
604 dsvmul(-lambda*rm*pgrp->invtm, r_ij[g], dr[g]);
605 dsvmul( lambda*rm*pref->invtm, r_ij[g], ref_dr);
610 /* A 1-dimensional constraint along a vector */
612 for (m = 0; m < DIM; m++)
614 vec[m] = pgrp->vec[m];
615 a += unc_ij[m]*vec[m];
617 /* Select only the component along the vector */
618 dsvmul(a, vec, unc_ij);
622 fprintf(debug, "Pull inpr %e lambda: %e\n", a, lambda);
625 /* The position corrections dr due to the constraints */
626 dsvmul(-lambda*rm*pull->grp[g].invtm, vec, dr[g]);
627 dsvmul( lambda*rm* pref->invtm, vec, ref_dr);
630 for (m = 0; m < DIM; m++)
634 lambda = r_ij[g][m] - ref[m];
635 /* The position corrections dr due to the constraints */
636 dr[g][m] = -lambda*rm*pull->grp[g].invtm;
637 ref_dr[m] = lambda*rm*pref->invtm;
651 j = (PULL_CYL(pull) ? g : 0);
652 get_pullgrps_dr(pull, pbc, g, t, rinew[g], rjnew[j], -1, tmp);
653 get_pullgrps_dr(pull, pbc, g, t, dr[g], ref_dr, -1, tmp3);
655 "Pull cur %8.5f %8.5f %8.5f j:%8.5f %8.5f %8.5f d: %8.5f\n",
656 rinew[g][0], rinew[g][1], rinew[g][2],
657 rjnew[j][0], rjnew[j][1], rjnew[j][2], dnorm(tmp));
658 if (pull->eGeom == epullgPOS)
661 "Pull ref %8.5f %8.5f %8.5f\n",
662 pgrp->vec[0], pgrp->vec[1], pgrp->vec[2]);
667 "Pull ref %8s %8s %8s %8s %8s %8s d: %8.5f %8.5f %8.5f\n",
668 "", "", "", "", "", "", ref[0], ref[1], ref[2]);
671 "Pull cor %8.5f %8.5f %8.5f j:%8.5f %8.5f %8.5f d: %8.5f\n",
672 dr[g][0], dr[g][1], dr[g][2],
673 ref_dr[0], ref_dr[1], ref_dr[2],
676 "Pull cor %10.7f %10.7f %10.7f\n",
677 dr[g][0], dr[g][1], dr[g][2]);
680 /* Update the COMs with dr */
681 dvec_inc(rinew[g], dr[g]);
682 dvec_inc(rjnew[PULL_CYL(pull) ? g : 0], ref_dr);
685 /* Check if all constraints are fullfilled now */
686 for (g = 1; g < 1+pull->ngrp; g++)
688 pgrp = &pull->grp[g];
690 get_pullgrps_dr(pull, pbc, g, t, rinew[g], rjnew[PULL_CYL(pull) ? g : 0],
696 bConverged = fabs(dnorm(unc_ij) - ref[0]) < pull->constr_tol;
701 for (m = 0; m < DIM; m++)
703 vec[m] = pgrp->vec[m];
705 inpr = diprod(unc_ij, vec);
706 dsvmul(inpr, vec, unc_ij);
708 fabs(diprod(unc_ij, vec) - ref[0]) < pull->constr_tol;
712 for (m = 0; m < DIM; m++)
715 fabs(unc_ij[m] - ref[m]) >= pull->constr_tol)
727 fprintf(debug, "NOT CONVERGED YET: Group %d:"
728 "d_ref = %f %f %f, current d = %f\n",
729 g, ref[0], ref[1], ref[2], dnorm(unc_ij));
732 bConverged_all = FALSE;
737 /* if after all constraints are dealt with and bConverged is still TRUE
738 we're finished, if not we do another iteration */
740 if (niter > max_iter)
742 gmx_fatal(FARGS, "Too many iterations for constraint run: %d", niter);
745 /* DONE ITERATING, NOW UPDATE COORDINATES AND CALC. CONSTRAINT FORCES */
752 /* update the normal groups */
753 for (g = 1; g < 1+pull->ngrp; g++)
755 pgrp = &pull->grp[g];
756 /* get the final dr and constraint force for group i */
757 dvec_sub(rinew[g], pgrp->xp, dr[g]);
758 /* select components of dr */
759 for (m = 0; m < DIM; m++)
761 dr[g][m] *= pull->dim[m];
763 dsvmul(1.0/(pgrp->invtm*dt*dt), dr[g], f);
764 dvec_inc(pgrp->f, f);
768 for (m = 0; m < DIM; m++)
770 pgrp->f_scal += r_ij[g][m]*f[m]/dnorm(r_ij[g]);
776 for (m = 0; m < DIM; m++)
778 pgrp->f_scal += pgrp->vec[m]*f[m];
787 /* Add the pull contribution to the virial */
788 for (j = 0; j < DIM; j++)
790 for (m = 0; m < DIM; m++)
792 vir[j][m] -= 0.5*f[j]*r_ij[g][m];
797 /* update the atom positions */
798 copy_dvec(dr[g], tmp);
799 for (j = 0; j < pgrp->nat_loc; j++)
801 ii = pgrp->ind_loc[j];
802 if (pgrp->weight_loc)
804 dsvmul(pgrp->wscale*pgrp->weight_loc[j], dr[g], tmp);
806 for (m = 0; m < DIM; m++)
812 for (m = 0; m < DIM; m++)
814 v[ii][m] += invdt*tmp[m];
820 /* update the reference groups */
823 /* update the dynamic reference groups */
824 for (g = 1; g < 1+pull->ngrp; g++)
826 pdyna = &pull->dyna[g];
827 dvec_sub(rjnew[g], pdyna->xp, ref_dr);
828 /* select components of ref_dr */
829 for (m = 0; m < DIM; m++)
831 ref_dr[m] *= pull->dim[m];
834 for (j = 0; j < pdyna->nat_loc; j++)
836 /* reset the atoms with dr, weighted by w_i */
837 dsvmul(pdyna->wscale*pdyna->weight_loc[j], ref_dr, tmp);
838 ii = pdyna->ind_loc[j];
839 for (m = 0; m < DIM; m++)
845 for (m = 0; m < DIM; m++)
847 v[ii][m] += invdt*tmp[m];
855 pgrp = &pull->grp[0];
856 /* update the reference group */
857 dvec_sub(rjnew[0], pgrp->xp, ref_dr);
858 /* select components of ref_dr */
859 for (m = 0; m < DIM; m++)
861 ref_dr[m] *= pull->dim[m];
864 copy_dvec(ref_dr, tmp);
865 for (j = 0; j < pgrp->nat_loc; j++)
867 ii = pgrp->ind_loc[j];
868 if (pgrp->weight_loc)
870 dsvmul(pgrp->wscale*pgrp->weight_loc[j], ref_dr, tmp);
872 for (m = 0; m < DIM; m++)
878 for (m = 0; m < DIM; m++)
880 v[ii][m] += invdt*tmp[m];
886 /* finished! I hope. Give back some memory */
893 /* Pulling with a harmonic umbrella potential or constant force */
894 static void do_pull_pot(int ePull,
895 t_pull *pull, t_pbc *pbc, double t, real lambda,
896 real *V, tensor vir, real *dVdl)
904 /* loop over the groups that are being pulled */
907 for (g = 1; g < 1+pull->ngrp; g++)
909 pgrp = &pull->grp[g];
910 get_pullgrp_distance(pull, pbc, g, t, pgrp->dr, dev);
912 k = (1.0 - lambda)*pgrp->k + lambda*pgrp->kB;
913 dkdl = pgrp->kB - pgrp->k;
918 ndr = dnorm(pgrp->dr);
920 if (ePull == epullUMBRELLA)
922 pgrp->f_scal = -k*dev[0];
923 *V += 0.5* k*dsqr(dev[0]);
924 *dVdl += 0.5*dkdl*dsqr(dev[0]);
932 for (m = 0; m < DIM; m++)
934 pgrp->f[m] = pgrp->f_scal*pgrp->dr[m]*invdr;
940 if (ePull == epullUMBRELLA)
942 pgrp->f_scal = -k*dev[0];
943 *V += 0.5* k*dsqr(dev[0]);
944 *dVdl += 0.5*dkdl*dsqr(dev[0]);
949 for (m = 0; m < DIM; m++)
951 ndr += pgrp->vec[m]*pgrp->dr[m];
957 for (m = 0; m < DIM; m++)
959 pgrp->f[m] = pgrp->f_scal*pgrp->vec[m];
963 for (m = 0; m < DIM; m++)
965 if (ePull == epullUMBRELLA)
967 pgrp->f[m] = -k*dev[m];
968 *V += 0.5* k*dsqr(dev[m]);
969 *dVdl += 0.5*dkdl*dsqr(dev[m]);
973 pgrp->f[m] = -k*pull->dim[m];
974 *V += k*pgrp->dr[m]*pull->dim[m];
975 *dVdl += dkdl*pgrp->dr[m]*pull->dim[m];
983 /* Add the pull contribution to the virial */
984 for (j = 0; j < DIM; j++)
986 for (m = 0; m < DIM; m++)
988 vir[j][m] -= 0.5*pgrp->f[j]*pgrp->dr[m];
995 real pull_potential(int ePull, t_pull *pull, t_mdatoms *md, t_pbc *pbc,
996 t_commrec *cr, double t, real lambda,
997 rvec *x, rvec *f, tensor vir, real *dvdlambda)
1001 pull_calc_coms(cr, pull, md, pbc, t, x, NULL);
1003 do_pull_pot(ePull, pull, pbc, t, lambda,
1004 &V, pull->bVirial && MASTER(cr) ? vir : NULL, &dVdl);
1006 /* Distribute forces over pulled groups */
1007 apply_forces(pull, md, DOMAINDECOMP(cr) ? cr->dd->ga2la : NULL, f);
1014 return (MASTER(cr) ? V : 0.0);
1017 void pull_constraint(t_pull *pull, t_mdatoms *md, t_pbc *pbc,
1018 t_commrec *cr, double dt, double t,
1019 rvec *x, rvec *xp, rvec *v, tensor vir)
1021 pull_calc_coms(cr, pull, md, pbc, t, x, xp);
1023 do_constraint(pull, md, pbc, xp, v, pull->bVirial && MASTER(cr), vir, dt, t);
1026 static void make_local_pull_group(gmx_ga2la_t ga2la,
1027 t_pullgrp *pg, int start, int end)
1032 for (i = 0; i < pg->nat; i++)
1037 if (!ga2la_get_home(ga2la, ii, &ii))
1042 if (ii >= start && ii < end)
1044 /* This is a home atom, add it to the local pull group */
1045 if (pg->nat_loc >= pg->nalloc_loc)
1047 pg->nalloc_loc = over_alloc_dd(pg->nat_loc+1);
1048 srenew(pg->ind_loc, pg->nalloc_loc);
1049 if (pg->epgrppbc == epgrppbcCOS || pg->weight)
1051 srenew(pg->weight_loc, pg->nalloc_loc);
1054 pg->ind_loc[pg->nat_loc] = ii;
1057 pg->weight_loc[pg->nat_loc] = pg->weight[i];
1064 void dd_make_local_pull_groups(gmx_domdec_t *dd, t_pull *pull, t_mdatoms *md)
1078 if (pull->grp[0].nat > 0)
1080 make_local_pull_group(ga2la, &pull->grp[0], md->start, md->start+md->homenr);
1082 for (g = 1; g < 1+pull->ngrp; g++)
1084 make_local_pull_group(ga2la, &pull->grp[g], md->start, md->start+md->homenr);
1088 static void init_pull_group_index(FILE *fplog, t_commrec *cr,
1090 int g, t_pullgrp *pg, ivec pulldims,
1091 gmx_mtop_t *mtop, t_inputrec *ir, real lambda)
1093 int i, ii, d, nfrozen, ndim;
1095 double tmass, wmass, wwmass;
1097 gmx_ga2la_t ga2la = NULL;
1098 gmx_groups_t *groups;
1099 gmx_mtop_atomlookup_t alook;
1102 bDomDec = (cr && DOMAINDECOMP(cr));
1105 ga2la = cr->dd->ga2la;
1108 if (EI_ENERGY_MINIMIZATION(ir->eI) || ir->eI == eiBD)
1110 /* There are no masses in the integrator.
1111 * But we still want to have the correct mass-weighted COMs.
1112 * So we store the real masses in the weights.
1113 * We do not set nweight, so these weights do not end up in the tpx file.
1115 if (pg->nweight == 0)
1117 snew(pg->weight, pg->nat);
1126 pg->weight_loc = NULL;
1130 pg->nat_loc = pg->nat;
1131 pg->ind_loc = pg->ind;
1132 if (pg->epgrppbc == epgrppbcCOS)
1134 snew(pg->weight_loc, pg->nat);
1138 pg->weight_loc = pg->weight;
1142 groups = &mtop->groups;
1144 alook = gmx_mtop_atomlookup_init(mtop);
1150 for (i = 0; i < pg->nat; i++)
1153 gmx_mtop_atomnr_to_atom(alook, ii, &atom);
1154 if (cr && PAR(cr) && !bDomDec && ii >= start && ii < end)
1156 pg->ind_loc[pg->nat_loc++] = ii;
1158 if (ir->opts.nFreeze)
1160 for (d = 0; d < DIM; d++)
1162 if (pulldims[d] && ir->opts.nFreeze[ggrpnr(groups, egcFREEZE, ii)][d])
1168 if (ir->efep == efepNO)
1174 m = (1 - lambda)*atom->m + lambda*atom->mB;
1176 if (pg->nweight > 0)
1184 if (EI_ENERGY_MINIMIZATION(ir->eI))
1186 /* Move the mass to the weight */
1191 else if (ir->eI == eiBD)
1195 mbd = ir->bd_fric*ir->delta_t;
1199 if (groups->grpnr[egcTC] == NULL)
1201 mbd = ir->delta_t/ir->opts.tau_t[0];
1205 mbd = ir->delta_t/ir->opts.tau_t[groups->grpnr[egcTC][ii]];
1217 gmx_mtop_atomlookup_destroy(alook);
1221 gmx_fatal(FARGS, "The total%s mass of pull group %d is zero",
1222 pg->weight ? " weighted" : "", g);
1227 "Pull group %d: %5d atoms, mass %9.3f", g, pg->nat, tmass);
1228 if (pg->weight || EI_ENERGY_MINIMIZATION(ir->eI) || ir->eI == eiBD)
1230 fprintf(fplog, ", weighted mass %9.3f", wmass*wmass/wwmass);
1232 if (pg->epgrppbc == epgrppbcCOS)
1234 fprintf(fplog, ", cosine weighting will be used");
1236 fprintf(fplog, "\n");
1241 /* A value > 0 signals not frozen, it is updated later */
1247 for (d = 0; d < DIM; d++)
1249 ndim += pulldims[d]*pg->nat;
1251 if (fplog && nfrozen > 0 && nfrozen < ndim)
1254 "\nWARNING: In pull group %d some, but not all of the degrees of freedom\n"
1255 " that are subject to pulling are frozen.\n"
1256 " For pulling the whole group will be frozen.\n\n",
1264 void init_pull(FILE *fplog, t_inputrec *ir, int nfile, const t_filenm fnm[],
1265 gmx_mtop_t *mtop, t_commrec *cr, const output_env_t oenv, real lambda,
1266 gmx_bool bOutFile, unsigned long Flags)
1270 int g, start = 0, end = 0, m;
1275 pull->ePBC = ir->ePBC;
1278 case epbcNONE: pull->npbcdim = 0; break;
1279 case epbcXY: pull->npbcdim = 2; break;
1280 default: pull->npbcdim = 3; break;
1285 fprintf(fplog, "\nWill apply %s COM pulling in geometry '%s'\n",
1286 EPULLTYPE(ir->ePull), EPULLGEOM(pull->eGeom));
1287 if (pull->grp[0].nat > 0)
1289 fprintf(fplog, "between a reference group and %d group%s\n",
1290 pull->ngrp, pull->ngrp == 1 ? "" : "s");
1294 fprintf(fplog, "with an absolute reference on %d group%s\n",
1295 pull->ngrp, pull->ngrp == 1 ? "" : "s");
1298 for (g = 0; g < pull->ngrp+1; g++)
1300 if (pull->grp[g].nat > 1 &&
1301 pull->grp[g].pbcatom < 0)
1303 /* We are using cosine weighting */
1304 fprintf(fplog, "Cosine weighting is used for group %d\n", g);
1310 please_cite(fplog, "Engin2010");
1314 /* We always add the virial contribution,
1315 * except for geometry = direction_periodic where this is impossible.
1317 pull->bVirial = (pull->eGeom != epullgDIRPBC);
1318 if (getenv("GMX_NO_PULLVIR") != NULL)
1322 fprintf(fplog, "Found env. var., will not add the virial contribution of the COM pull forces\n");
1324 pull->bVirial = FALSE;
1327 if (cr && PARTDECOMP(cr))
1329 pd_at_range(cr, &start, &end);
1333 pull->dbuf_cyl = NULL;
1334 pull->bRefAt = FALSE;
1336 for (g = 0; g < pull->ngrp+1; g++)
1338 pgrp = &pull->grp[g];
1339 pgrp->epgrppbc = epgrppbcNONE;
1342 /* Determine if we need to take PBC into account for calculating
1343 * the COM's of the pull groups.
1345 for (m = 0; m < pull->npbcdim; m++)
1347 if (pull->dim[m] && pgrp->nat > 1)
1349 if (pgrp->pbcatom >= 0)
1351 pgrp->epgrppbc = epgrppbcREFAT;
1352 pull->bRefAt = TRUE;
1358 gmx_fatal(FARGS, "Pull groups can not have relative weights and cosine weighting at same time");
1360 pgrp->epgrppbc = epgrppbcCOS;
1361 if (pull->cosdim >= 0 && pull->cosdim != m)
1363 gmx_fatal(FARGS, "Can only use cosine weighting with pulling in one dimension (use mdp option pull_dim)");
1369 /* Set the indices */
1370 init_pull_group_index(fplog, cr, start, end, g, pgrp, pull->dim, mtop, ir, lambda);
1371 if (PULL_CYL(pull) && pgrp->invtm == 0)
1373 gmx_fatal(FARGS, "Can not have frozen atoms in a cylinder pull group");
1378 /* Absolute reference, set the inverse mass to zero */
1384 /* if we use dynamic reference groups, do some initialising for them */
1387 if (pull->grp[0].nat == 0)
1389 gmx_fatal(FARGS, "Dynamic reference groups are not supported when using absolute reference!\n");
1391 snew(pull->dyna, pull->ngrp+1);
1394 /* Only do I/O when we are doing dynamics and if we are the MASTER */
1399 if (pull->nstxout > 0)
1401 pull->out_x = open_pull_out(opt2fn("-px", nfile, fnm), pull, oenv, TRUE, Flags);
1403 if (pull->nstfout > 0)
1405 pull->out_f = open_pull_out(opt2fn("-pf", nfile, fnm), pull, oenv,
1411 void finish_pull(FILE *fplog, t_pull *pull)
1415 gmx_fio_fclose(pull->out_x);
1419 gmx_fio_fclose(pull->out_f);