2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team,
6 * check out http://www.gromacs.org for more information.
7 * Copyright (c) 2012,2013, by the GROMACS development team, led by
8 * David van der Spoel, Berk Hess, Erik Lindahl, and including many
9 * others, as listed in the AUTHORS file in the top-level source
10 * directory and at http://www.gromacs.org.
12 * GROMACS is free software; you can redistribute it and/or
13 * modify it under the terms of the GNU Lesser General Public License
14 * as published by the Free Software Foundation; either version 2.1
15 * of the License, or (at your option) any later version.
17 * GROMACS is distributed in the hope that it will be useful,
18 * but WITHOUT ANY WARRANTY; without even the implied warranty of
19 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
20 * Lesser General Public License for more details.
22 * You should have received a copy of the GNU Lesser General Public
23 * License along with GROMACS; if not, see
24 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
25 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
27 * If you want to redistribute modifications to GROMACS, please
28 * consider that scientific software is very special. Version
29 * control is crucial - bugs must be traceable. We will be happy to
30 * consider code for inclusion in the official distribution, but
31 * derived work must not be called official GROMACS. Details are found
32 * in the README & COPYING files - if they are missing, get the
33 * official version at http://www.gromacs.org.
35 * To help us fund GROMACS development, we humbly ask that you cite
36 * the research papers on the package. Check out http://www.gromacs.org.
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).\nYou might want to consider using \"pull-geometry = direction-periodic\" instead.\n", g, sqrt(dr2), sqrt(max_dist2));
335 if (pull->eGeom == epullgDIRPBC)
341 static void get_pullgrp_dr(const t_pull *pull, const t_pbc *pbc, int g, double t,
346 if (pull->eGeom == epullgDIRPBC)
352 md2 = max_pull_distance2(pull, pbc);
355 get_pullgrps_dr(pull, pbc, g, t,
357 PULL_CYL(pull) ? pull->dyna[g].x : pull->grp[0].x,
362 void get_pullgrp_distance(t_pull *pull, t_pbc *pbc, int g, double t,
365 static gmx_bool bWarned = FALSE; /* TODO: this should be fixed for thread-safety,
366 but is fairly benign */
372 pgrp = &pull->grp[g];
374 get_pullgrp_dr(pull, pbc, g, t, dr);
376 if (pull->eGeom == epullgPOS)
378 for (m = 0; m < DIM; m++)
380 ref[m] = pgrp->init[m] + pgrp->rate*t*pgrp->vec[m];
385 ref[0] = pgrp->init[0] + pgrp->rate*t;
391 /* Pull along the vector between the com's */
392 if (ref[0] < 0 && !bWarned)
394 fprintf(stderr, "\nPull reference distance for group %d is negative (%f)\n", g, ref[0]);
400 /* With no vector we can not determine the direction for the force,
401 * so we set the force to zero.
407 /* Determine the deviation */
408 dev[0] = drs - ref[0];
416 for (m = 0; m < DIM; m++)
418 inpr += pgrp->vec[m]*dr[m];
420 dev[0] = inpr - ref[0];
423 /* Determine the difference of dr and ref along each dimension */
424 for (m = 0; m < DIM; m++)
426 dev[m] = (dr[m] - ref[m])*pull->dim[m];
432 void clear_pull_forces(t_pull *pull)
436 /* Zeroing the forces is only required for constraint pulling.
437 * It can happen that multiple constraint steps need to be applied
438 * and therefore the constraint forces need to be accumulated.
440 for (i = 0; i < 1+pull->ngrp; i++)
442 clear_dvec(pull->grp[i].f);
443 pull->grp[i].f_scal = 0;
447 /* Apply constraint using SHAKE */
448 static void do_constraint(t_pull *pull, t_mdatoms *md, t_pbc *pbc,
450 gmx_bool bMaster, tensor vir,
454 dvec *r_ij; /* x[i] com of i in prev. step. Obeys constr. -> r_ij[i] */
455 dvec unc_ij; /* xp[i] com of i this step, before constr. -> unc_ij */
457 dvec *rinew; /* current 'new' position of group i */
458 dvec *rjnew; /* current 'new' position of group j */
461 double lambda, rm, mass, invdt = 0;
462 gmx_bool bConverged_all, bConverged = FALSE;
463 int niter = 0, g, ii, j, m, max_iter = 100;
464 double q, a, b, c; /* for solving the quadratic equation,
465 see Num. Recipes in C ed 2 p. 184 */
466 dvec *dr; /* correction for group i */
467 dvec ref_dr; /* correction for group j */
468 dvec f; /* the pull force */
470 t_pullgrp *pdyna, *pgrp, *pref;
472 snew(r_ij, pull->ngrp+1);
475 snew(rjnew, pull->ngrp+1);
481 snew(dr, pull->ngrp+1);
482 snew(rinew, pull->ngrp+1);
484 /* copy the current unconstrained positions for use in iterations. We
485 iterate until rinew[i] and rjnew[j] obey the constraints. Then
486 rinew - pull.x_unc[i] is the correction dr to group i */
487 for (g = 1; g < 1+pull->ngrp; g++)
489 copy_dvec(pull->grp[g].xp, rinew[g]);
493 for (g = 1; g < 1+pull->ngrp; g++)
495 copy_dvec(pull->dyna[g].xp, rjnew[g]);
500 copy_dvec(pull->grp[0].xp, rjnew[0]);
503 /* Determine the constraint directions from the old positions */
504 for (g = 1; g < 1+pull->ngrp; g++)
506 get_pullgrp_dr(pull, pbc, g, t, r_ij[g]);
507 /* Store the difference vector at time t for printing */
508 copy_dvec(r_ij[g], pull->grp[g].dr);
511 fprintf(debug, "Pull group %d dr %f %f %f\n",
512 g, r_ij[g][XX], r_ij[g][YY], r_ij[g][ZZ]);
515 if (pull->eGeom == epullgDIR || pull->eGeom == epullgDIRPBC)
517 /* Select the component along vec */
519 for (m = 0; m < DIM; m++)
521 a += pull->grp[g].vec[m]*r_ij[g][m];
523 for (m = 0; m < DIM; m++)
525 r_ij[g][m] = a*pull->grp[g].vec[m];
530 bConverged_all = FALSE;
531 while (!bConverged_all && niter < max_iter)
533 bConverged_all = TRUE;
535 /* loop over all constraints */
536 for (g = 1; g < 1+pull->ngrp; g++)
538 pgrp = &pull->grp[g];
541 pref = &pull->dyna[g];
545 pref = &pull->grp[0];
548 /* Get the current difference vector */
549 get_pullgrps_dr(pull, pbc, g, t, rinew[g], rjnew[PULL_CYL(pull) ? g : 0],
552 if (pull->eGeom == epullgPOS)
554 for (m = 0; m < DIM; m++)
556 ref[m] = pgrp->init[m] + pgrp->rate*t*pgrp->vec[m];
561 ref[0] = pgrp->init[0] + pgrp->rate*t;
562 /* Keep the compiler happy */
569 fprintf(debug, "Pull group %d, iteration %d\n", g, niter);
572 rm = 1.0/(pull->grp[g].invtm + pref->invtm);
579 gmx_fatal(FARGS, "The pull constraint reference distance for group %d is <= 0 (%f)", g, ref[0]);
582 a = diprod(r_ij[g], r_ij[g]);
583 b = diprod(unc_ij, r_ij[g])*2;
584 c = diprod(unc_ij, unc_ij) - dsqr(ref[0]);
588 q = -0.5*(b - sqrt(b*b - 4*a*c));
593 q = -0.5*(b + sqrt(b*b - 4*a*c));
600 "Pull ax^2+bx+c=0: a=%e b=%e c=%e lambda=%e\n",
604 /* The position corrections dr due to the constraints */
605 dsvmul(-lambda*rm*pgrp->invtm, r_ij[g], dr[g]);
606 dsvmul( lambda*rm*pref->invtm, r_ij[g], ref_dr);
611 /* A 1-dimensional constraint along a vector */
613 for (m = 0; m < DIM; m++)
615 vec[m] = pgrp->vec[m];
616 a += unc_ij[m]*vec[m];
618 /* Select only the component along the vector */
619 dsvmul(a, vec, unc_ij);
623 fprintf(debug, "Pull inpr %e lambda: %e\n", a, lambda);
626 /* The position corrections dr due to the constraints */
627 dsvmul(-lambda*rm*pull->grp[g].invtm, vec, dr[g]);
628 dsvmul( lambda*rm* pref->invtm, vec, ref_dr);
631 for (m = 0; m < DIM; m++)
635 lambda = r_ij[g][m] - ref[m];
636 /* The position corrections dr due to the constraints */
637 dr[g][m] = -lambda*rm*pull->grp[g].invtm;
638 ref_dr[m] = lambda*rm*pref->invtm;
652 j = (PULL_CYL(pull) ? g : 0);
653 get_pullgrps_dr(pull, pbc, g, t, rinew[g], rjnew[j], -1, tmp);
654 get_pullgrps_dr(pull, pbc, g, t, dr[g], ref_dr, -1, tmp3);
656 "Pull cur %8.5f %8.5f %8.5f j:%8.5f %8.5f %8.5f d: %8.5f\n",
657 rinew[g][0], rinew[g][1], rinew[g][2],
658 rjnew[j][0], rjnew[j][1], rjnew[j][2], dnorm(tmp));
659 if (pull->eGeom == epullgPOS)
662 "Pull ref %8.5f %8.5f %8.5f\n",
663 pgrp->vec[0], pgrp->vec[1], pgrp->vec[2]);
668 "Pull ref %8s %8s %8s %8s %8s %8s d: %8.5f %8.5f %8.5f\n",
669 "", "", "", "", "", "", ref[0], ref[1], ref[2]);
672 "Pull cor %8.5f %8.5f %8.5f j:%8.5f %8.5f %8.5f d: %8.5f\n",
673 dr[g][0], dr[g][1], dr[g][2],
674 ref_dr[0], ref_dr[1], ref_dr[2],
677 "Pull cor %10.7f %10.7f %10.7f\n",
678 dr[g][0], dr[g][1], dr[g][2]);
681 /* Update the COMs with dr */
682 dvec_inc(rinew[g], dr[g]);
683 dvec_inc(rjnew[PULL_CYL(pull) ? g : 0], ref_dr);
686 /* Check if all constraints are fullfilled now */
687 for (g = 1; g < 1+pull->ngrp; g++)
689 pgrp = &pull->grp[g];
691 get_pullgrps_dr(pull, pbc, g, t, rinew[g], rjnew[PULL_CYL(pull) ? g : 0],
697 bConverged = fabs(dnorm(unc_ij) - ref[0]) < pull->constr_tol;
702 for (m = 0; m < DIM; m++)
704 vec[m] = pgrp->vec[m];
706 inpr = diprod(unc_ij, vec);
707 dsvmul(inpr, vec, unc_ij);
709 fabs(diprod(unc_ij, vec) - ref[0]) < pull->constr_tol;
713 for (m = 0; m < DIM; m++)
716 fabs(unc_ij[m] - ref[m]) >= pull->constr_tol)
728 fprintf(debug, "NOT CONVERGED YET: Group %d:"
729 "d_ref = %f %f %f, current d = %f\n",
730 g, ref[0], ref[1], ref[2], dnorm(unc_ij));
733 bConverged_all = FALSE;
738 /* if after all constraints are dealt with and bConverged is still TRUE
739 we're finished, if not we do another iteration */
741 if (niter > max_iter)
743 gmx_fatal(FARGS, "Too many iterations for constraint run: %d", niter);
746 /* DONE ITERATING, NOW UPDATE COORDINATES AND CALC. CONSTRAINT FORCES */
753 /* update the normal groups */
754 for (g = 1; g < 1+pull->ngrp; g++)
756 pgrp = &pull->grp[g];
757 /* get the final dr and constraint force for group i */
758 dvec_sub(rinew[g], pgrp->xp, dr[g]);
759 /* select components of dr */
760 for (m = 0; m < DIM; m++)
762 dr[g][m] *= pull->dim[m];
764 dsvmul(1.0/(pgrp->invtm*dt*dt), dr[g], f);
765 dvec_inc(pgrp->f, f);
769 for (m = 0; m < DIM; m++)
771 pgrp->f_scal += r_ij[g][m]*f[m]/dnorm(r_ij[g]);
777 for (m = 0; m < DIM; m++)
779 pgrp->f_scal += pgrp->vec[m]*f[m];
788 /* Add the pull contribution to the virial */
789 for (j = 0; j < DIM; j++)
791 for (m = 0; m < DIM; m++)
793 vir[j][m] -= 0.5*f[j]*r_ij[g][m];
798 /* update the atom positions */
799 copy_dvec(dr[g], tmp);
800 for (j = 0; j < pgrp->nat_loc; j++)
802 ii = pgrp->ind_loc[j];
803 if (pgrp->weight_loc)
805 dsvmul(pgrp->wscale*pgrp->weight_loc[j], dr[g], tmp);
807 for (m = 0; m < DIM; m++)
813 for (m = 0; m < DIM; m++)
815 v[ii][m] += invdt*tmp[m];
821 /* update the reference groups */
824 /* update the dynamic reference groups */
825 for (g = 1; g < 1+pull->ngrp; g++)
827 pdyna = &pull->dyna[g];
828 dvec_sub(rjnew[g], pdyna->xp, ref_dr);
829 /* select components of ref_dr */
830 for (m = 0; m < DIM; m++)
832 ref_dr[m] *= pull->dim[m];
835 for (j = 0; j < pdyna->nat_loc; j++)
837 /* reset the atoms with dr, weighted by w_i */
838 dsvmul(pdyna->wscale*pdyna->weight_loc[j], ref_dr, tmp);
839 ii = pdyna->ind_loc[j];
840 for (m = 0; m < DIM; m++)
846 for (m = 0; m < DIM; m++)
848 v[ii][m] += invdt*tmp[m];
856 pgrp = &pull->grp[0];
857 /* update the reference group */
858 dvec_sub(rjnew[0], pgrp->xp, ref_dr);
859 /* select components of ref_dr */
860 for (m = 0; m < DIM; m++)
862 ref_dr[m] *= pull->dim[m];
865 copy_dvec(ref_dr, tmp);
866 for (j = 0; j < pgrp->nat_loc; j++)
868 ii = pgrp->ind_loc[j];
869 if (pgrp->weight_loc)
871 dsvmul(pgrp->wscale*pgrp->weight_loc[j], ref_dr, tmp);
873 for (m = 0; m < DIM; m++)
879 for (m = 0; m < DIM; m++)
881 v[ii][m] += invdt*tmp[m];
887 /* finished! I hope. Give back some memory */
894 /* Pulling with a harmonic umbrella potential or constant force */
895 static void do_pull_pot(int ePull,
896 t_pull *pull, t_pbc *pbc, double t, real lambda,
897 real *V, tensor vir, real *dVdl)
905 /* loop over the groups that are being pulled */
908 for (g = 1; g < 1+pull->ngrp; g++)
910 pgrp = &pull->grp[g];
911 get_pullgrp_distance(pull, pbc, g, t, pgrp->dr, dev);
913 k = (1.0 - lambda)*pgrp->k + lambda*pgrp->kB;
914 dkdl = pgrp->kB - pgrp->k;
919 ndr = dnorm(pgrp->dr);
921 if (ePull == epullUMBRELLA)
923 pgrp->f_scal = -k*dev[0];
924 *V += 0.5* k*dsqr(dev[0]);
925 *dVdl += 0.5*dkdl*dsqr(dev[0]);
933 for (m = 0; m < DIM; m++)
935 pgrp->f[m] = pgrp->f_scal*pgrp->dr[m]*invdr;
941 if (ePull == epullUMBRELLA)
943 pgrp->f_scal = -k*dev[0];
944 *V += 0.5* k*dsqr(dev[0]);
945 *dVdl += 0.5*dkdl*dsqr(dev[0]);
950 for (m = 0; m < DIM; m++)
952 ndr += pgrp->vec[m]*pgrp->dr[m];
958 for (m = 0; m < DIM; m++)
960 pgrp->f[m] = pgrp->f_scal*pgrp->vec[m];
964 for (m = 0; m < DIM; m++)
966 if (ePull == epullUMBRELLA)
968 pgrp->f[m] = -k*dev[m];
969 *V += 0.5* k*dsqr(dev[m]);
970 *dVdl += 0.5*dkdl*dsqr(dev[m]);
974 pgrp->f[m] = -k*pull->dim[m];
975 *V += k*pgrp->dr[m]*pull->dim[m];
976 *dVdl += dkdl*pgrp->dr[m]*pull->dim[m];
984 /* Add the pull contribution to the virial */
985 for (j = 0; j < DIM; j++)
987 for (m = 0; m < DIM; m++)
989 vir[j][m] -= 0.5*pgrp->f[j]*pgrp->dr[m];
996 real pull_potential(int ePull, t_pull *pull, t_mdatoms *md, t_pbc *pbc,
997 t_commrec *cr, double t, real lambda,
998 rvec *x, rvec *f, tensor vir, real *dvdlambda)
1002 pull_calc_coms(cr, pull, md, pbc, t, x, NULL);
1004 do_pull_pot(ePull, pull, pbc, t, lambda,
1005 &V, pull->bVirial && MASTER(cr) ? vir : NULL, &dVdl);
1007 /* Distribute forces over pulled groups */
1008 apply_forces(pull, md, DOMAINDECOMP(cr) ? cr->dd->ga2la : NULL, f);
1015 return (MASTER(cr) ? V : 0.0);
1018 void pull_constraint(t_pull *pull, t_mdatoms *md, t_pbc *pbc,
1019 t_commrec *cr, double dt, double t,
1020 rvec *x, rvec *xp, rvec *v, tensor vir)
1022 pull_calc_coms(cr, pull, md, pbc, t, x, xp);
1024 do_constraint(pull, md, pbc, xp, v, pull->bVirial && MASTER(cr), vir, dt, t);
1027 static void make_local_pull_group(gmx_ga2la_t ga2la,
1028 t_pullgrp *pg, int start, int end)
1033 for (i = 0; i < pg->nat; i++)
1038 if (!ga2la_get_home(ga2la, ii, &ii))
1043 if (ii >= start && ii < end)
1045 /* This is a home atom, add it to the local pull group */
1046 if (pg->nat_loc >= pg->nalloc_loc)
1048 pg->nalloc_loc = over_alloc_dd(pg->nat_loc+1);
1049 srenew(pg->ind_loc, pg->nalloc_loc);
1050 if (pg->epgrppbc == epgrppbcCOS || pg->weight)
1052 srenew(pg->weight_loc, pg->nalloc_loc);
1055 pg->ind_loc[pg->nat_loc] = ii;
1058 pg->weight_loc[pg->nat_loc] = pg->weight[i];
1065 void dd_make_local_pull_groups(gmx_domdec_t *dd, t_pull *pull, t_mdatoms *md)
1079 if (pull->grp[0].nat > 0)
1081 make_local_pull_group(ga2la, &pull->grp[0], md->start, md->start+md->homenr);
1083 for (g = 1; g < 1+pull->ngrp; g++)
1085 make_local_pull_group(ga2la, &pull->grp[g], md->start, md->start+md->homenr);
1089 static void init_pull_group_index(FILE *fplog, t_commrec *cr,
1091 int g, t_pullgrp *pg, ivec pulldims,
1092 gmx_mtop_t *mtop, t_inputrec *ir, real lambda)
1094 int i, ii, d, nfrozen, ndim;
1096 double tmass, wmass, wwmass;
1098 gmx_ga2la_t ga2la = NULL;
1099 gmx_groups_t *groups;
1100 gmx_mtop_atomlookup_t alook;
1103 bDomDec = (cr && DOMAINDECOMP(cr));
1106 ga2la = cr->dd->ga2la;
1109 if (EI_ENERGY_MINIMIZATION(ir->eI) || ir->eI == eiBD)
1111 /* There are no masses in the integrator.
1112 * But we still want to have the correct mass-weighted COMs.
1113 * So we store the real masses in the weights.
1114 * We do not set nweight, so these weights do not end up in the tpx file.
1116 if (pg->nweight == 0)
1118 snew(pg->weight, pg->nat);
1127 pg->weight_loc = NULL;
1131 pg->nat_loc = pg->nat;
1132 pg->ind_loc = pg->ind;
1133 if (pg->epgrppbc == epgrppbcCOS)
1135 snew(pg->weight_loc, pg->nat);
1139 pg->weight_loc = pg->weight;
1143 groups = &mtop->groups;
1145 alook = gmx_mtop_atomlookup_init(mtop);
1151 for (i = 0; i < pg->nat; i++)
1154 gmx_mtop_atomnr_to_atom(alook, ii, &atom);
1155 if (cr && PAR(cr) && !bDomDec && ii >= start && ii < end)
1157 pg->ind_loc[pg->nat_loc++] = ii;
1159 if (ir->opts.nFreeze)
1161 for (d = 0; d < DIM; d++)
1163 if (pulldims[d] && ir->opts.nFreeze[ggrpnr(groups, egcFREEZE, ii)][d])
1169 if (ir->efep == efepNO)
1175 m = (1 - lambda)*atom->m + lambda*atom->mB;
1177 if (pg->nweight > 0)
1185 if (EI_ENERGY_MINIMIZATION(ir->eI))
1187 /* Move the mass to the weight */
1192 else if (ir->eI == eiBD)
1196 mbd = ir->bd_fric*ir->delta_t;
1200 if (groups->grpnr[egcTC] == NULL)
1202 mbd = ir->delta_t/ir->opts.tau_t[0];
1206 mbd = ir->delta_t/ir->opts.tau_t[groups->grpnr[egcTC][ii]];
1218 gmx_mtop_atomlookup_destroy(alook);
1222 gmx_fatal(FARGS, "The total%s mass of pull group %d is zero",
1223 pg->weight ? " weighted" : "", g);
1228 "Pull group %d: %5d atoms, mass %9.3f", g, pg->nat, tmass);
1229 if (pg->weight || EI_ENERGY_MINIMIZATION(ir->eI) || ir->eI == eiBD)
1231 fprintf(fplog, ", weighted mass %9.3f", wmass*wmass/wwmass);
1233 if (pg->epgrppbc == epgrppbcCOS)
1235 fprintf(fplog, ", cosine weighting will be used");
1237 fprintf(fplog, "\n");
1242 /* A value > 0 signals not frozen, it is updated later */
1248 for (d = 0; d < DIM; d++)
1250 ndim += pulldims[d]*pg->nat;
1252 if (fplog && nfrozen > 0 && nfrozen < ndim)
1255 "\nWARNING: In pull group %d some, but not all of the degrees of freedom\n"
1256 " that are subject to pulling are frozen.\n"
1257 " For pulling the whole group will be frozen.\n\n",
1265 void init_pull(FILE *fplog, t_inputrec *ir, int nfile, const t_filenm fnm[],
1266 gmx_mtop_t *mtop, t_commrec *cr, const output_env_t oenv, real lambda,
1267 gmx_bool bOutFile, unsigned long Flags)
1271 int g, start = 0, end = 0, m;
1276 pull->ePBC = ir->ePBC;
1279 case epbcNONE: pull->npbcdim = 0; break;
1280 case epbcXY: pull->npbcdim = 2; break;
1281 default: pull->npbcdim = 3; break;
1286 fprintf(fplog, "\nWill apply %s COM pulling in geometry '%s'\n",
1287 EPULLTYPE(ir->ePull), EPULLGEOM(pull->eGeom));
1288 if (pull->grp[0].nat > 0)
1290 fprintf(fplog, "between a reference group and %d group%s\n",
1291 pull->ngrp, pull->ngrp == 1 ? "" : "s");
1295 fprintf(fplog, "with an absolute reference on %d group%s\n",
1296 pull->ngrp, pull->ngrp == 1 ? "" : "s");
1299 for (g = 0; g < pull->ngrp+1; g++)
1301 if (pull->grp[g].nat > 1 &&
1302 pull->grp[g].pbcatom < 0)
1304 /* We are using cosine weighting */
1305 fprintf(fplog, "Cosine weighting is used for group %d\n", g);
1311 please_cite(fplog, "Engin2010");
1315 /* We always add the virial contribution,
1316 * except for geometry = direction_periodic where this is impossible.
1318 pull->bVirial = (pull->eGeom != epullgDIRPBC);
1319 if (getenv("GMX_NO_PULLVIR") != NULL)
1323 fprintf(fplog, "Found env. var., will not add the virial contribution of the COM pull forces\n");
1325 pull->bVirial = FALSE;
1328 if (cr && PARTDECOMP(cr))
1330 pd_at_range(cr, &start, &end);
1334 pull->dbuf_cyl = NULL;
1335 pull->bRefAt = FALSE;
1337 for (g = 0; g < pull->ngrp+1; g++)
1339 pgrp = &pull->grp[g];
1340 pgrp->epgrppbc = epgrppbcNONE;
1343 /* Determine if we need to take PBC into account for calculating
1344 * the COM's of the pull groups.
1346 for (m = 0; m < pull->npbcdim; m++)
1348 if (pull->dim[m] && pgrp->nat > 1)
1350 if (pgrp->pbcatom >= 0)
1352 pgrp->epgrppbc = epgrppbcREFAT;
1353 pull->bRefAt = TRUE;
1359 gmx_fatal(FARGS, "Pull groups can not have relative weights and cosine weighting at same time");
1361 pgrp->epgrppbc = epgrppbcCOS;
1362 if (pull->cosdim >= 0 && pull->cosdim != m)
1364 gmx_fatal(FARGS, "Can only use cosine weighting with pulling in one dimension (use mdp option pull_dim)");
1370 /* Set the indices */
1371 init_pull_group_index(fplog, cr, start, end, g, pgrp, pull->dim, mtop, ir, lambda);
1372 if (PULL_CYL(pull) && pgrp->invtm == 0)
1374 gmx_fatal(FARGS, "Can not have frozen atoms in a cylinder pull group");
1379 /* Absolute reference, set the inverse mass to zero */
1385 /* if we use dynamic reference groups, do some initialising for them */
1388 if (pull->grp[0].nat == 0)
1390 gmx_fatal(FARGS, "Dynamic reference groups are not supported when using absolute reference!\n");
1392 snew(pull->dyna, pull->ngrp+1);
1395 /* Only do I/O when we are doing dynamics and if we are the MASTER */
1400 if (pull->nstxout > 0)
1402 pull->out_x = open_pull_out(opt2fn("-px", nfile, fnm), pull, oenv, TRUE, Flags);
1404 if (pull->nstfout > 0)
1406 pull->out_f = open_pull_out(opt2fn("-pf", nfile, fnm), pull, oenv,
1412 void finish_pull(FILE *fplog, t_pull *pull)
1416 gmx_fio_fclose(pull->out_x);
1420 gmx_fio_fclose(pull->out_f);