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44 #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"
65 static void pull_print_x_grp(FILE *out, gmx_bool bRef, ivec dim, t_pullgrp *pgrp)
69 for (m = 0; m < DIM; m++)
73 fprintf(out, "\t%g", bRef ? pgrp->x[m] : pgrp->dr[m]);
78 static void pull_print_x(FILE *out, t_pull *pull, double t)
82 fprintf(out, "%.4f", t);
86 for (g = 1; g < 1+pull->ngrp; g++)
88 pull_print_x_grp(out, TRUE, pull->dim, &pull->dyna[g]);
89 pull_print_x_grp(out, FALSE, pull->dim, &pull->grp[g]);
94 for (g = 0; g < 1+pull->ngrp; g++)
96 if (pull->grp[g].nat > 0)
98 pull_print_x_grp(out, g == 0, pull->dim, &pull->grp[g]);
105 static void pull_print_f(FILE *out, t_pull *pull, double t)
109 fprintf(out, "%.4f", t);
111 for (g = 1; g < 1+pull->ngrp; g++)
113 if (pull->eGeom == epullgPOS)
115 for (d = 0; d < DIM; d++)
119 fprintf(out, "\t%g", pull->grp[g].f[d]);
125 fprintf(out, "\t%g", pull->grp[g].f_scal);
131 void pull_print_output(t_pull *pull, gmx_large_int_t step, double time)
133 if ((pull->nstxout != 0) && (step % pull->nstxout == 0))
135 pull_print_x(pull->out_x, pull, time);
138 if ((pull->nstfout != 0) && (step % pull->nstfout == 0))
140 pull_print_f(pull->out_f, pull, time);
144 static FILE *open_pull_out(const char *fn, t_pull *pull, const output_env_t oenv,
145 gmx_bool bCoord, unsigned long Flags)
149 char **setname, buf[10];
151 if (Flags & MD_APPENDFILES)
153 fp = gmx_fio_fopen(fn, "a+");
157 fp = gmx_fio_fopen(fn, "w+");
160 xvgr_header(fp, "Pull COM", "Time (ps)", "Position (nm)",
165 xvgr_header(fp, "Pull force", "Time (ps)", "Force (kJ/mol/nm)",
169 snew(setname, (1+pull->ngrp)*DIM);
171 for (g = 0; g < 1+pull->ngrp; g++)
173 if (pull->grp[g].nat > 0 &&
174 (g > 0 || (bCoord && !PULL_CYL(pull))))
176 if (bCoord || pull->eGeom == epullgPOS)
180 for (m = 0; m < DIM; m++)
184 sprintf(buf, "%d %s%c", g, "c", 'X'+m);
185 setname[nsets] = strdup(buf);
190 for (m = 0; m < DIM; m++)
194 sprintf(buf, "%d %s%c",
195 g, (bCoord && g > 0) ? "d" : "", 'X'+m);
196 setname[nsets] = strdup(buf);
203 sprintf(buf, "%d", g);
204 setname[nsets] = strdup(buf);
209 if (bCoord || nsets > 1)
211 xvgr_legend(fp, nsets, (const char**)setname, oenv);
213 for (g = 0; g < nsets; g++)
223 /* Apply forces in a mass weighted fashion */
224 static void apply_forces_grp(t_pullgrp *pgrp, t_mdatoms * md,
225 dvec f_pull, int sign, rvec *f)
227 int i, ii, m, start, end;
228 double wmass, inv_wm;
231 end = md->homenr + start;
233 inv_wm = pgrp->wscale*pgrp->invtm;
235 for (i = 0; i < pgrp->nat_loc; i++)
237 ii = pgrp->ind_loc[i];
238 wmass = md->massT[ii];
239 if (pgrp->weight_loc)
241 wmass *= pgrp->weight_loc[i];
244 for (m = 0; m < DIM; m++)
246 f[ii][m] += sign * wmass * f_pull[m] * inv_wm;
251 /* Apply forces in a mass weighted fashion */
252 static void apply_forces(t_pull * pull, t_mdatoms * md, rvec *f)
257 for (i = 1; i < pull->ngrp+1; i++)
259 pgrp = &(pull->grp[i]);
260 apply_forces_grp(pgrp, md, pgrp->f, 1, f);
261 if (pull->grp[0].nat)
265 apply_forces_grp(&(pull->dyna[i]), md, pgrp->f, -1, f);
269 apply_forces_grp(&(pull->grp[0]), md, pgrp->f, -1, f);
275 static double max_pull_distance2(const t_pull *pull, const t_pbc *pbc)
280 max_d2 = GMX_DOUBLE_MAX;
282 if (pull->eGeom != epullgDIRPBC)
284 for (m = 0; m < pbc->ndim_ePBC; m++)
286 if (pull->dim[m] != 0)
288 max_d2 = min(max_d2, norm2(pbc->box[m]));
296 static void get_pullgrps_dr(const t_pull *pull, const t_pbc *pbc, int g, double t,
297 dvec xg, dvec xref, double max_dist2,
300 t_pullgrp *pref, *pgrp;
302 dvec xrefr, dref = {0, 0, 0};
305 pgrp = &pull->grp[g];
307 copy_dvec(xref, xrefr);
309 if (pull->eGeom == epullgDIRPBC)
311 for (m = 0; m < DIM; m++)
313 dref[m] = (pgrp->init[0] + pgrp->rate*t)*pull->grp[g].vec[m];
315 /* Add the reference position, so we use the correct periodic image */
316 dvec_inc(xrefr, dref);
319 pbc_dx_d(pbc, xg, xrefr, dr);
321 for (m = 0; m < DIM; m++)
323 dr[m] *= pull->dim[m];
326 if (max_dist2 >= 0 && dr2 > 0.98*0.98*max_dist2)
328 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));
331 if (pull->eGeom == epullgDIRPBC)
337 static void get_pullgrp_dr(const t_pull *pull, const t_pbc *pbc, int g, double t,
342 if (pull->eGeom == epullgDIRPBC)
348 md2 = max_pull_distance2(pull, pbc);
351 get_pullgrps_dr(pull, pbc, g, t,
353 PULL_CYL(pull) ? pull->dyna[g].x : pull->grp[0].x,
358 void get_pullgrp_distance(t_pull *pull, t_pbc *pbc, int g, double t,
361 static gmx_bool bWarned = FALSE; /* TODO: this should be fixed for thread-safety,
362 but is fairly benign */
368 pgrp = &pull->grp[g];
370 get_pullgrp_dr(pull, pbc, g, t, dr);
372 if (pull->eGeom == epullgPOS)
374 for (m = 0; m < DIM; m++)
376 ref[m] = pgrp->init[m] + pgrp->rate*t*pgrp->vec[m];
381 ref[0] = pgrp->init[0] + pgrp->rate*t;
387 /* Pull along the vector between the com's */
388 if (ref[0] < 0 && !bWarned)
390 fprintf(stderr, "\nPull reference distance for group %d is negative (%f)\n", g, ref[0]);
396 /* With no vector we can not determine the direction for the force,
397 * so we set the force to zero.
403 /* Determine the deviation */
404 dev[0] = drs - ref[0];
412 for (m = 0; m < DIM; m++)
414 inpr += pgrp->vec[m]*dr[m];
416 dev[0] = inpr - ref[0];
419 /* Determine the difference of dr and ref along each dimension */
420 for (m = 0; m < DIM; m++)
422 dev[m] = (dr[m] - ref[m])*pull->dim[m];
428 void clear_pull_forces(t_pull *pull)
432 /* Zeroing the forces is only required for constraint pulling.
433 * It can happen that multiple constraint steps need to be applied
434 * and therefore the constraint forces need to be accumulated.
436 for (i = 0; i < 1+pull->ngrp; i++)
438 clear_dvec(pull->grp[i].f);
439 pull->grp[i].f_scal = 0;
443 /* Apply constraint using SHAKE */
444 static void do_constraint(t_pull *pull, t_pbc *pbc,
446 gmx_bool bMaster, tensor vir,
450 dvec *r_ij; /* x[i] com of i in prev. step. Obeys constr. -> r_ij[i] */
451 dvec unc_ij; /* xp[i] com of i this step, before constr. -> unc_ij */
453 dvec *rinew; /* current 'new' position of group i */
454 dvec *rjnew; /* current 'new' position of group j */
457 double lambda, rm, mass, invdt = 0;
458 gmx_bool bConverged_all, bConverged = FALSE;
459 int niter = 0, g, ii, j, m, max_iter = 100;
460 double q, a, b, c; /* for solving the quadratic equation,
461 see Num. Recipes in C ed 2 p. 184 */
462 dvec *dr; /* correction for group i */
463 dvec ref_dr; /* correction for group j */
464 dvec f; /* the pull force */
466 t_pullgrp *pdyna, *pgrp, *pref;
468 snew(r_ij, pull->ngrp+1);
471 snew(rjnew, pull->ngrp+1);
477 snew(dr, pull->ngrp+1);
478 snew(rinew, pull->ngrp+1);
480 /* copy the current unconstrained positions for use in iterations. We
481 iterate until rinew[i] and rjnew[j] obey the constraints. Then
482 rinew - pull.x_unc[i] is the correction dr to group i */
483 for (g = 1; g < 1+pull->ngrp; g++)
485 copy_dvec(pull->grp[g].xp, rinew[g]);
489 for (g = 1; g < 1+pull->ngrp; g++)
491 copy_dvec(pull->dyna[g].xp, rjnew[g]);
496 copy_dvec(pull->grp[0].xp, rjnew[0]);
499 /* Determine the constraint directions from the old positions */
500 for (g = 1; g < 1+pull->ngrp; g++)
502 get_pullgrp_dr(pull, pbc, g, t, r_ij[g]);
503 /* Store the difference vector at time t for printing */
504 copy_dvec(r_ij[g], pull->grp[g].dr);
507 fprintf(debug, "Pull group %d dr %f %f %f\n",
508 g, r_ij[g][XX], r_ij[g][YY], r_ij[g][ZZ]);
511 if (pull->eGeom == epullgDIR || pull->eGeom == epullgDIRPBC)
513 /* Select the component along vec */
515 for (m = 0; m < DIM; m++)
517 a += pull->grp[g].vec[m]*r_ij[g][m];
519 for (m = 0; m < DIM; m++)
521 r_ij[g][m] = a*pull->grp[g].vec[m];
526 bConverged_all = FALSE;
527 while (!bConverged_all && niter < max_iter)
529 bConverged_all = TRUE;
531 /* loop over all constraints */
532 for (g = 1; g < 1+pull->ngrp; g++)
534 pgrp = &pull->grp[g];
537 pref = &pull->dyna[g];
541 pref = &pull->grp[0];
544 /* Get the current difference vector */
545 get_pullgrps_dr(pull, pbc, g, t, rinew[g], rjnew[PULL_CYL(pull) ? g : 0],
548 if (pull->eGeom == epullgPOS)
550 for (m = 0; m < DIM; m++)
552 ref[m] = pgrp->init[m] + pgrp->rate*t*pgrp->vec[m];
557 ref[0] = pgrp->init[0] + pgrp->rate*t;
558 /* Keep the compiler happy */
565 fprintf(debug, "Pull group %d, iteration %d\n", g, niter);
568 rm = 1.0/(pull->grp[g].invtm + pref->invtm);
575 gmx_fatal(FARGS, "The pull constraint reference distance for group %d is <= 0 (%f)", g, ref[0]);
578 a = diprod(r_ij[g], r_ij[g]);
579 b = diprod(unc_ij, r_ij[g])*2;
580 c = diprod(unc_ij, unc_ij) - dsqr(ref[0]);
584 q = -0.5*(b - sqrt(b*b - 4*a*c));
589 q = -0.5*(b + sqrt(b*b - 4*a*c));
596 "Pull ax^2+bx+c=0: a=%e b=%e c=%e lambda=%e\n",
600 /* The position corrections dr due to the constraints */
601 dsvmul(-lambda*rm*pgrp->invtm, r_ij[g], dr[g]);
602 dsvmul( lambda*rm*pref->invtm, r_ij[g], ref_dr);
607 /* A 1-dimensional constraint along a vector */
609 for (m = 0; m < DIM; m++)
611 vec[m] = pgrp->vec[m];
612 a += unc_ij[m]*vec[m];
614 /* Select only the component along the vector */
615 dsvmul(a, vec, unc_ij);
619 fprintf(debug, "Pull inpr %e lambda: %e\n", a, lambda);
622 /* The position corrections dr due to the constraints */
623 dsvmul(-lambda*rm*pull->grp[g].invtm, vec, dr[g]);
624 dsvmul( lambda*rm* pref->invtm, vec, ref_dr);
627 for (m = 0; m < DIM; m++)
631 lambda = r_ij[g][m] - ref[m];
632 /* The position corrections dr due to the constraints */
633 dr[g][m] = -lambda*rm*pull->grp[g].invtm;
634 ref_dr[m] = lambda*rm*pref->invtm;
648 j = (PULL_CYL(pull) ? g : 0);
649 get_pullgrps_dr(pull, pbc, g, t, rinew[g], rjnew[j], -1, tmp);
650 get_pullgrps_dr(pull, pbc, g, t, dr[g], ref_dr, -1, tmp3);
652 "Pull cur %8.5f %8.5f %8.5f j:%8.5f %8.5f %8.5f d: %8.5f\n",
653 rinew[g][0], rinew[g][1], rinew[g][2],
654 rjnew[j][0], rjnew[j][1], rjnew[j][2], dnorm(tmp));
655 if (pull->eGeom == epullgPOS)
658 "Pull ref %8.5f %8.5f %8.5f\n",
659 pgrp->vec[0], pgrp->vec[1], pgrp->vec[2]);
664 "Pull ref %8s %8s %8s %8s %8s %8s d: %8.5f %8.5f %8.5f\n",
665 "", "", "", "", "", "", ref[0], ref[1], ref[2]);
668 "Pull cor %8.5f %8.5f %8.5f j:%8.5f %8.5f %8.5f d: %8.5f\n",
669 dr[g][0], dr[g][1], dr[g][2],
670 ref_dr[0], ref_dr[1], ref_dr[2],
673 "Pull cor %10.7f %10.7f %10.7f\n",
674 dr[g][0], dr[g][1], dr[g][2]);
677 /* Update the COMs with dr */
678 dvec_inc(rinew[g], dr[g]);
679 dvec_inc(rjnew[PULL_CYL(pull) ? g : 0], ref_dr);
682 /* Check if all constraints are fullfilled now */
683 for (g = 1; g < 1+pull->ngrp; g++)
685 pgrp = &pull->grp[g];
687 get_pullgrps_dr(pull, pbc, g, t, rinew[g], rjnew[PULL_CYL(pull) ? g : 0],
693 bConverged = fabs(dnorm(unc_ij) - ref[0]) < pull->constr_tol;
698 for (m = 0; m < DIM; m++)
700 vec[m] = pgrp->vec[m];
702 inpr = diprod(unc_ij, vec);
703 dsvmul(inpr, vec, unc_ij);
705 fabs(diprod(unc_ij, vec) - ref[0]) < pull->constr_tol;
709 for (m = 0; m < DIM; m++)
712 fabs(unc_ij[m] - ref[m]) >= pull->constr_tol)
724 fprintf(debug, "NOT CONVERGED YET: Group %d:"
725 "d_ref = %f %f %f, current d = %f\n",
726 g, ref[0], ref[1], ref[2], dnorm(unc_ij));
729 bConverged_all = FALSE;
734 /* if after all constraints are dealt with and bConverged is still TRUE
735 we're finished, if not we do another iteration */
737 if (niter > max_iter)
739 gmx_fatal(FARGS, "Too many iterations for constraint run: %d", niter);
742 /* DONE ITERATING, NOW UPDATE COORDINATES AND CALC. CONSTRAINT FORCES */
749 /* update the normal groups */
750 for (g = 1; g < 1+pull->ngrp; g++)
752 pgrp = &pull->grp[g];
753 /* get the final dr and constraint force for group i */
754 dvec_sub(rinew[g], pgrp->xp, dr[g]);
755 /* select components of dr */
756 for (m = 0; m < DIM; m++)
758 dr[g][m] *= pull->dim[m];
760 dsvmul(1.0/(pgrp->invtm*dt*dt), dr[g], f);
761 dvec_inc(pgrp->f, f);
765 for (m = 0; m < DIM; m++)
767 pgrp->f_scal += r_ij[g][m]*f[m]/dnorm(r_ij[g]);
773 for (m = 0; m < DIM; m++)
775 pgrp->f_scal += pgrp->vec[m]*f[m];
784 /* Add the pull contribution to the virial */
785 for (j = 0; j < DIM; j++)
787 for (m = 0; m < DIM; m++)
789 vir[j][m] -= 0.5*f[j]*r_ij[g][m];
794 /* update the atom positions */
795 copy_dvec(dr[g], tmp);
796 for (j = 0; j < pgrp->nat_loc; j++)
798 ii = pgrp->ind_loc[j];
799 if (pgrp->weight_loc)
801 dsvmul(pgrp->wscale*pgrp->weight_loc[j], dr[g], tmp);
803 for (m = 0; m < DIM; m++)
809 for (m = 0; m < DIM; m++)
811 v[ii][m] += invdt*tmp[m];
817 /* update the reference groups */
820 /* update the dynamic reference groups */
821 for (g = 1; g < 1+pull->ngrp; g++)
823 pdyna = &pull->dyna[g];
824 dvec_sub(rjnew[g], pdyna->xp, ref_dr);
825 /* select components of ref_dr */
826 for (m = 0; m < DIM; m++)
828 ref_dr[m] *= pull->dim[m];
831 for (j = 0; j < pdyna->nat_loc; j++)
833 /* reset the atoms with dr, weighted by w_i */
834 dsvmul(pdyna->wscale*pdyna->weight_loc[j], ref_dr, tmp);
835 ii = pdyna->ind_loc[j];
836 for (m = 0; m < DIM; m++)
842 for (m = 0; m < DIM; m++)
844 v[ii][m] += invdt*tmp[m];
852 pgrp = &pull->grp[0];
853 /* update the reference group */
854 dvec_sub(rjnew[0], pgrp->xp, ref_dr);
855 /* select components of ref_dr */
856 for (m = 0; m < DIM; m++)
858 ref_dr[m] *= pull->dim[m];
861 copy_dvec(ref_dr, tmp);
862 for (j = 0; j < pgrp->nat_loc; j++)
864 ii = pgrp->ind_loc[j];
865 if (pgrp->weight_loc)
867 dsvmul(pgrp->wscale*pgrp->weight_loc[j], ref_dr, tmp);
869 for (m = 0; m < DIM; m++)
875 for (m = 0; m < DIM; m++)
877 v[ii][m] += invdt*tmp[m];
883 /* finished! I hope. Give back some memory */
890 /* Pulling with a harmonic umbrella potential or constant force */
891 static void do_pull_pot(int ePull,
892 t_pull *pull, t_pbc *pbc, double t, real lambda,
893 real *V, tensor vir, real *dVdl)
901 /* loop over the groups that are being pulled */
904 for (g = 1; g < 1+pull->ngrp; g++)
906 pgrp = &pull->grp[g];
907 get_pullgrp_distance(pull, pbc, g, t, pgrp->dr, dev);
909 k = (1.0 - lambda)*pgrp->k + lambda*pgrp->kB;
910 dkdl = pgrp->kB - pgrp->k;
915 ndr = dnorm(pgrp->dr);
917 if (ePull == epullUMBRELLA)
919 pgrp->f_scal = -k*dev[0];
920 *V += 0.5* k*dsqr(dev[0]);
921 *dVdl += 0.5*dkdl*dsqr(dev[0]);
929 for (m = 0; m < DIM; m++)
931 pgrp->f[m] = pgrp->f_scal*pgrp->dr[m]*invdr;
937 if (ePull == epullUMBRELLA)
939 pgrp->f_scal = -k*dev[0];
940 *V += 0.5* k*dsqr(dev[0]);
941 *dVdl += 0.5*dkdl*dsqr(dev[0]);
946 for (m = 0; m < DIM; m++)
948 ndr += pgrp->vec[m]*pgrp->dr[m];
954 for (m = 0; m < DIM; m++)
956 pgrp->f[m] = pgrp->f_scal*pgrp->vec[m];
960 for (m = 0; m < DIM; m++)
962 if (ePull == epullUMBRELLA)
964 pgrp->f[m] = -k*dev[m];
965 *V += 0.5* k*dsqr(dev[m]);
966 *dVdl += 0.5*dkdl*dsqr(dev[m]);
970 pgrp->f[m] = -k*pull->dim[m];
971 *V += k*pgrp->dr[m]*pull->dim[m];
972 *dVdl += dkdl*pgrp->dr[m]*pull->dim[m];
980 /* Add the pull contribution to the virial */
981 for (j = 0; j < DIM; j++)
983 for (m = 0; m < DIM; m++)
985 vir[j][m] -= 0.5*pgrp->f[j]*pgrp->dr[m];
992 real pull_potential(int ePull, t_pull *pull, t_mdatoms *md, t_pbc *pbc,
993 t_commrec *cr, double t, real lambda,
994 rvec *x, rvec *f, tensor vir, real *dvdlambda)
998 pull_calc_coms(cr, pull, md, pbc, t, x, NULL);
1000 do_pull_pot(ePull, pull, pbc, t, lambda,
1001 &V, pull->bVirial && MASTER(cr) ? vir : NULL, &dVdl);
1003 /* Distribute forces over pulled groups */
1004 apply_forces(pull, md, f);
1011 return (MASTER(cr) ? V : 0.0);
1014 void pull_constraint(t_pull *pull, t_mdatoms *md, t_pbc *pbc,
1015 t_commrec *cr, double dt, double t,
1016 rvec *x, rvec *xp, rvec *v, tensor vir)
1018 pull_calc_coms(cr, pull, md, pbc, t, x, xp);
1020 do_constraint(pull, pbc, xp, v, pull->bVirial && MASTER(cr), vir, dt, t);
1023 static void make_local_pull_group(gmx_ga2la_t ga2la,
1024 t_pullgrp *pg, int start, int end)
1029 for (i = 0; i < pg->nat; i++)
1034 if (!ga2la_get_home(ga2la, ii, &ii))
1039 if (ii >= start && ii < end)
1041 /* This is a home atom, add it to the local pull group */
1042 if (pg->nat_loc >= pg->nalloc_loc)
1044 pg->nalloc_loc = over_alloc_dd(pg->nat_loc+1);
1045 srenew(pg->ind_loc, pg->nalloc_loc);
1046 if (pg->epgrppbc == epgrppbcCOS || pg->weight)
1048 srenew(pg->weight_loc, pg->nalloc_loc);
1051 pg->ind_loc[pg->nat_loc] = ii;
1054 pg->weight_loc[pg->nat_loc] = pg->weight[i];
1061 void dd_make_local_pull_groups(gmx_domdec_t *dd, t_pull *pull, t_mdatoms *md)
1075 if (pull->grp[0].nat > 0)
1077 make_local_pull_group(ga2la, &pull->grp[0], md->start, md->start+md->homenr);
1079 for (g = 1; g < 1+pull->ngrp; g++)
1081 make_local_pull_group(ga2la, &pull->grp[g], md->start, md->start+md->homenr);
1085 static void init_pull_group_index(FILE *fplog, t_commrec *cr,
1087 int g, t_pullgrp *pg, ivec pulldims,
1088 gmx_mtop_t *mtop, t_inputrec *ir, real lambda)
1090 int i, ii, d, nfrozen, ndim;
1092 double tmass, wmass, wwmass;
1094 gmx_ga2la_t ga2la = NULL;
1095 gmx_groups_t *groups;
1096 gmx_mtop_atomlookup_t alook;
1099 bDomDec = (cr && DOMAINDECOMP(cr));
1102 ga2la = cr->dd->ga2la;
1105 if (EI_ENERGY_MINIMIZATION(ir->eI) || ir->eI == eiBD)
1107 /* There are no masses in the integrator.
1108 * But we still want to have the correct mass-weighted COMs.
1109 * So we store the real masses in the weights.
1110 * We do not set nweight, so these weights do not end up in the tpx file.
1112 if (pg->nweight == 0)
1114 snew(pg->weight, pg->nat);
1123 pg->weight_loc = NULL;
1127 pg->nat_loc = pg->nat;
1128 pg->ind_loc = pg->ind;
1129 if (pg->epgrppbc == epgrppbcCOS)
1131 snew(pg->weight_loc, pg->nat);
1135 pg->weight_loc = pg->weight;
1139 groups = &mtop->groups;
1141 alook = gmx_mtop_atomlookup_init(mtop);
1147 for (i = 0; i < pg->nat; i++)
1150 gmx_mtop_atomnr_to_atom(alook, ii, &atom);
1151 if (cr && PAR(cr) && !bDomDec && ii >= start && ii < end)
1153 pg->ind_loc[pg->nat_loc++] = ii;
1155 if (ir->opts.nFreeze)
1157 for (d = 0; d < DIM; d++)
1159 if (pulldims[d] && ir->opts.nFreeze[ggrpnr(groups, egcFREEZE, ii)][d])
1165 if (ir->efep == efepNO)
1171 m = (1 - lambda)*atom->m + lambda*atom->mB;
1173 if (pg->nweight > 0)
1181 if (EI_ENERGY_MINIMIZATION(ir->eI))
1183 /* Move the mass to the weight */
1188 else if (ir->eI == eiBD)
1192 mbd = ir->bd_fric*ir->delta_t;
1196 if (groups->grpnr[egcTC] == NULL)
1198 mbd = ir->delta_t/ir->opts.tau_t[0];
1202 mbd = ir->delta_t/ir->opts.tau_t[groups->grpnr[egcTC][ii]];
1214 gmx_mtop_atomlookup_destroy(alook);
1218 gmx_fatal(FARGS, "The total%s mass of pull group %d is zero",
1219 pg->weight ? " weighted" : "", g);
1224 "Pull group %d: %5d atoms, mass %9.3f", g, pg->nat, tmass);
1225 if (pg->weight || EI_ENERGY_MINIMIZATION(ir->eI) || ir->eI == eiBD)
1227 fprintf(fplog, ", weighted mass %9.3f", wmass*wmass/wwmass);
1229 if (pg->epgrppbc == epgrppbcCOS)
1231 fprintf(fplog, ", cosine weighting will be used");
1233 fprintf(fplog, "\n");
1238 /* A value > 0 signals not frozen, it is updated later */
1244 for (d = 0; d < DIM; d++)
1246 ndim += pulldims[d]*pg->nat;
1248 if (fplog && nfrozen > 0 && nfrozen < ndim)
1251 "\nWARNING: In pull group %d some, but not all of the degrees of freedom\n"
1252 " that are subject to pulling are frozen.\n"
1253 " For pulling the whole group will be frozen.\n\n",
1261 void init_pull(FILE *fplog, t_inputrec *ir, int nfile, const t_filenm fnm[],
1262 gmx_mtop_t *mtop, t_commrec *cr, const output_env_t oenv, real lambda,
1263 gmx_bool bOutFile, unsigned long Flags)
1267 int g, start = 0, end = 0, m;
1272 pull->ePBC = ir->ePBC;
1275 case epbcNONE: pull->npbcdim = 0; break;
1276 case epbcXY: pull->npbcdim = 2; break;
1277 default: pull->npbcdim = 3; break;
1282 fprintf(fplog, "\nWill apply %s COM pulling in geometry '%s'\n",
1283 EPULLTYPE(ir->ePull), EPULLGEOM(pull->eGeom));
1284 if (pull->grp[0].nat > 0)
1286 fprintf(fplog, "between a reference group and %d group%s\n",
1287 pull->ngrp, pull->ngrp == 1 ? "" : "s");
1291 fprintf(fplog, "with an absolute reference on %d group%s\n",
1292 pull->ngrp, pull->ngrp == 1 ? "" : "s");
1295 for (g = 0; g < pull->ngrp+1; g++)
1297 if (pull->grp[g].nat > 1 &&
1298 pull->grp[g].pbcatom < 0)
1300 /* We are using cosine weighting */
1301 fprintf(fplog, "Cosine weighting is used for group %d\n", g);
1307 please_cite(fplog, "Engin2010");
1311 /* We always add the virial contribution,
1312 * except for geometry = direction_periodic where this is impossible.
1314 pull->bVirial = (pull->eGeom != epullgDIRPBC);
1315 if (getenv("GMX_NO_PULLVIR") != NULL)
1319 fprintf(fplog, "Found env. var., will not add the virial contribution of the COM pull forces\n");
1321 pull->bVirial = FALSE;
1324 if (cr && PARTDECOMP(cr))
1326 pd_at_range(cr, &start, &end);
1330 pull->dbuf_cyl = NULL;
1331 pull->bRefAt = FALSE;
1333 for (g = 0; g < pull->ngrp+1; g++)
1335 pgrp = &pull->grp[g];
1336 pgrp->epgrppbc = epgrppbcNONE;
1339 /* Determine if we need to take PBC into account for calculating
1340 * the COM's of the pull groups.
1342 for (m = 0; m < pull->npbcdim; m++)
1344 if (pull->dim[m] && pgrp->nat > 1)
1346 if (pgrp->pbcatom >= 0)
1348 pgrp->epgrppbc = epgrppbcREFAT;
1349 pull->bRefAt = TRUE;
1355 gmx_fatal(FARGS, "Pull groups can not have relative weights and cosine weighting at same time");
1357 pgrp->epgrppbc = epgrppbcCOS;
1358 if (pull->cosdim >= 0 && pull->cosdim != m)
1360 gmx_fatal(FARGS, "Can only use cosine weighting with pulling in one dimension (use mdp option pull_dim)");
1366 /* Set the indices */
1367 init_pull_group_index(fplog, cr, start, end, g, pgrp, pull->dim, mtop, ir, lambda);
1368 if (PULL_CYL(pull) && pgrp->invtm == 0)
1370 gmx_fatal(FARGS, "Can not have frozen atoms in a cylinder pull group");
1375 /* Absolute reference, set the inverse mass to zero */
1381 /* if we use dynamic reference groups, do some initialising for them */
1384 if (pull->grp[0].nat == 0)
1386 gmx_fatal(FARGS, "Dynamic reference groups are not supported when using absolute reference!\n");
1388 snew(pull->dyna, pull->ngrp+1);
1391 /* Only do I/O when we are doing dynamics and if we are the MASTER */
1396 if (pull->nstxout > 0)
1398 pull->out_x = open_pull_out(opt2fn("-px", nfile, fnm), pull, oenv, TRUE, Flags);
1400 if (pull->nstfout > 0)
1402 pull->out_f = open_pull_out(opt2fn("-pf", nfile, fnm), pull, oenv,
1408 void finish_pull(t_pull *pull)
1412 gmx_fio_fclose(pull->out_x);
1416 gmx_fio_fclose(pull->out_f);