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 * Copyright (c) 2013,2014, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
45 #include "gromacs/fileio/futil.h"
50 #include "gmx_fatal.h"
59 #include "gromacs/pulling/pull.h"
62 static char pulldim[STRLEN];
64 static void string2dvec(const char buf[], dvec nums)
68 if (sscanf(buf, "%lf%lf%lf%lf", &nums[0], &nums[1], &nums[2], &dum) != 3)
70 gmx_fatal(FARGS, "Expected three numbers at input line %s", buf);
74 static void init_pull_group(t_pull_group *pg,
81 while (sscanf(wbuf, "%lf %n", &d, &n) == 1)
83 if (pg->nweight % 100 == 0)
85 srenew(pg->weight, pg->nweight+100);
87 pg->weight[pg->nweight++] = d;
92 static void init_pull_coord(t_pull_coord *pcrd, int eGeom,
93 const char *origin_buf, const char *vec_buf)
98 string2dvec(origin_buf, origin);
99 if (pcrd->group[0] != 0 && dnorm(origin) > 0)
101 gmx_fatal(FARGS, "The pull origin can only be set with an absolute reference");
104 if (eGeom == epullgDIST)
110 string2dvec(vec_buf, vec);
111 if (eGeom == epullgDIR || eGeom == epullgCYL)
113 /* Normalize the direction vector */
114 dsvmul(1/dnorm(vec), vec, vec);
117 for (m = 0; m < DIM; m++)
119 pcrd->origin[m] = origin[m];
120 pcrd->vec[m] = vec[m];
124 char **read_pullparams(int *ninp_p, t_inpfile **inp_p,
125 t_pull *pull, gmx_bool *bStart,
128 int ninp, nerror = 0, i, nchar, nscan, m, idum;
132 char dummy[STRLEN], buf[STRLEN], groups[STRLEN], init[STRLEN];
133 const char *init_def1 = "0.0", *init_def3 = "0.0 0.0 0.0";
134 char wbuf[STRLEN], origin_buf[STRLEN], vec_buf[STRLEN];
142 /* read pull parameters */
143 CTYPE("Pull geometry: distance, direction, direction-periodic or cylinder");
144 EETYPE("pull-geometry", pull->eGeom, epullg_names);
145 CTYPE("Select components for the pull vector. default: Y Y Y");
146 STYPE("pull-dim", pulldim, "Y Y Y");
147 CTYPE("Cylinder radius for dynamic reaction force groups (nm)");
148 RTYPE("pull-r1", pull->cyl_r1, 1.0);
149 CTYPE("Switch from r1 to r0 in case of dynamic reaction force");
150 RTYPE("pull-r0", pull->cyl_r0, 1.5);
151 RTYPE("pull_constr_tol", pull->constr_tol, 1E-6);
152 EETYPE("pull-start", *bStart, yesno_names);
153 EETYPE("pull-print-reference", pull->bPrintRef, yesno_names);
154 ITYPE("pull-nstxout", pull->nstxout, 10);
155 ITYPE("pull-nstfout", pull->nstfout, 1);
156 CTYPE("Number of pull groups");
157 ITYPE("pull-ngroups", pull->ngroup, 1);
158 CTYPE("Number of pull coordinates");
159 ITYPE("pull-ncoords", pull->ncoord, 1);
161 if (pull->cyl_r1 > pull->cyl_r0)
163 warning_error(wi, "pull-r1 > pull_r0");
166 if (pull->ngroup < 1)
168 gmx_fatal(FARGS, "pull-ngroups should be >= 1");
170 /* We always add an absolute reference group (index 0), even if not used */
173 if (pull->ncoord < 1)
175 gmx_fatal(FARGS, "pull-ncoords should be >= 1");
178 snew(pull->group, pull->ngroup);
180 snew(pull->coord, pull->ncoord);
182 /* pull group options */
183 CTYPE("Group name, weight (default all 1), vector, init, rate (nm/ps), kJ/(mol*nm^2)");
185 /* Read the pull groups */
186 snew(grpbuf, pull->ngroup);
187 /* Group 0 is the absolute reference, we don't read anything for 0 */
188 for (i = 1; i < pull->ngroup; i++)
190 pgrp = &pull->group[i];
191 snew(grpbuf[i], STRLEN);
192 sprintf(buf, "pull-group%d-name", i);
193 STYPE(buf, grpbuf[i], "");
194 sprintf(buf, "pull-group%d-weights", i);
195 STYPE(buf, wbuf, "");
196 sprintf(buf, "pull-group%d-pbcatom", i);
197 ITYPE(buf, pgrp->pbcatom, 0);
199 /* Initialize the pull group */
200 init_pull_group(pgrp, wbuf);
203 /* Read the pull coordinates */
204 for (i = 1; i < pull->ncoord + 1; i++)
206 pcrd = &pull->coord[i-1];
207 sprintf(buf, "pull-coord%d-groups", i);
208 STYPE(buf, groups, "");
209 nscan = sscanf(groups, "%d %d %d", &pcrd->group[0], &pcrd->group[1], &idum);
212 fprintf(stderr, "ERROR: %s should have %d components\n", buf, 2);
215 sprintf(buf, "pull-coord%d-origin", i);
216 STYPE(buf, origin_buf, "0.0 0.0 0.0");
217 sprintf(buf, "pull-coord%d-vec", i);
218 STYPE(buf, vec_buf, "0.0 0.0 0.0");
219 sprintf(buf, "pull-coord%d-init", i);
220 RTYPE(buf, pcrd->init, 0.0);
221 sprintf(buf, "pull-coord%d-rate", i);
222 RTYPE(buf, pcrd->rate, 0.0);
223 sprintf(buf, "pull-coord%d-k", i);
224 RTYPE(buf, pcrd->k, 0.0);
225 sprintf(buf, "pull-coord%d-kB", i);
226 RTYPE(buf, pcrd->kB, pcrd->k);
228 /* Initialize the pull coordinate */
229 init_pull_coord(pcrd, pull->eGeom, origin_buf, vec_buf);
238 void make_pull_groups(t_pull *pull,
240 const t_blocka *grps, char **gnames)
245 /* Absolute reference group (might not be used) is special */
246 pgrp = &pull->group[0];
250 for (g = 1; g < pull->ngroup; g++)
252 pgrp = &pull->group[g];
254 ig = search_string(pgnames[g], grps->nr, gnames);
255 pgrp->nat = grps->index[ig+1] - grps->index[ig];
257 fprintf(stderr, "Pull group %d '%s' has %d atoms\n",
258 g, pgnames[g], pgrp->nat);
262 gmx_fatal(FARGS, "Pull group %d '%s' is empty", g, pgnames[g]);
265 snew(pgrp->ind, pgrp->nat);
266 for (i = 0; i < pgrp->nat; i++)
268 pgrp->ind[i] = grps->a[grps->index[ig]+i];
271 if (pull->eGeom == epullgCYL && g == 1 && pgrp->nweight > 0)
273 gmx_fatal(FARGS, "Weights are not supported for the reference group with cylinder pulling");
275 if (pgrp->nweight > 0 && pgrp->nweight != pgrp->nat)
277 gmx_fatal(FARGS, "Number of weights (%d) for pull group %d '%s' does not match the number of atoms (%d)",
278 pgrp->nweight, g, pgnames[g], pgrp->nat);
283 /* No pbc is required for this group */
288 if (pgrp->pbcatom > 0)
292 else if (pgrp->pbcatom == 0)
294 pgrp->pbcatom = pgrp->ind[(pgrp->nat-1)/2];
298 /* Use cosine weighting */
305 void make_pull_coords(t_pull *pull)
307 int ndim, d, nchar, c;
308 char *ptr, pulldim1[STRLEN];
313 for (d = 0; d < DIM; d++)
315 if (sscanf(ptr, "%s%n", pulldim1, &nchar) != 1)
317 gmx_fatal(FARGS, "Less than 3 pull dimensions given in pull_dim: '%s'",
321 if (gmx_strncasecmp(pulldim1, "N", 1) == 0)
325 else if (gmx_strncasecmp(pulldim1, "Y", 1) == 0)
332 gmx_fatal(FARGS, "Please use Y(ES) or N(O) for pull_dim only (not %s)",
339 gmx_fatal(FARGS, "All entries in pull_dim are N");
342 for (c = 0; c < pull->ncoord; c++)
344 pcrd = &pull->coord[c];
346 if (pcrd->group[0] < 0 || pcrd->group[0] >= pull->ngroup ||
347 pcrd->group[1] < 0 || pcrd->group[1] >= pull->ngroup)
349 gmx_fatal(FARGS, "Pull group index in pull-coord%d-groups out of range, should be between %d and %d", c+1, 0, pull->ngroup+1);
352 if (pcrd->group[0] == pcrd->group[1])
354 gmx_fatal(FARGS, "Identical pull group indices in pull-coord%d-groups", c+1);
357 if (pull->eGeom == epullgCYL && pcrd->group[0] != 1)
359 gmx_fatal(FARGS, "With pull geometry %s, the first pull group should always be 1", EPULLGEOM(pull->eGeom));
362 if (pull->eGeom != epullgDIST)
364 for (d = 0; d < DIM; d++)
366 if (pcrd->vec[d] != 0 && pull->dim[d] == 0)
368 gmx_fatal(FARGS, "ERROR: pull-group%d-vec has non-zero %c-component while pull_dim for the %c-dimension is N\n", c+1, 'x'+d, 'x'+d);
373 if ((pull->eGeom == epullgDIR || pull->eGeom == epullgCYL) &&
374 norm2(pcrd->vec) == 0)
376 gmx_fatal(FARGS, "pull-group%d-vec can not be zero with geometry %s",
377 c+1, EPULLGEOM(pull->eGeom));
382 void set_pull_init(t_inputrec *ir, gmx_mtop_t *mtop, rvec *x, matrix box, real lambda,
383 const output_env_t oenv, gmx_bool bStart)
388 t_pull_group *pgrp0, *pgrp1;
391 double t_start, tinvrate;
396 init_pull(NULL, ir, 0, NULL, mtop, NULL, oenv, lambda, FALSE, 0);
397 md = init_mdatoms(NULL, mtop, ir->efep);
398 atoms2md(mtop, ir, 0, NULL, mtop->natoms, md);
401 update_mdatoms(md, lambda);
405 set_pbc(&pbc, ir->ePBC, box);
407 t_start = ir->init_t + ir->init_step*ir->delta_t;
409 pull_calc_coms(NULL, pull, md, &pbc, t_start, x, NULL);
411 fprintf(stderr, "Pull group natoms pbc atom distance at start reference at t=0\n");
412 for (c = 0; c < pull->ncoord; c++)
414 pcrd = &pull->coord[c];
416 pgrp0 = &pull->group[pcrd->group[0]];
417 pgrp1 = &pull->group[pcrd->group[1]];
418 fprintf(stderr, "%8d %8d %8d\n",
419 pcrd->group[0], pgrp0->nat, pgrp0->pbcatom+1);
420 fprintf(stderr, "%8d %8d %8d ",
421 pcrd->group[1], pgrp1->nat, pgrp1->pbcatom+1);
432 tinvrate = t_start/pcrd->rate;
434 get_pull_coord_distance(pull, c, &pbc, 0, dr, &dev);
435 fprintf(stderr, " %6.3f ", dev);
439 pcrd->init = init + dev - tinvrate;
445 fprintf(stderr, " %6.3f\n", pcrd->init);