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44 #include "gromacs/utility/cstringutil.h"
45 #include "gromacs/utility/futil.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/utility/smalloc.h"
48 #include "gromacs/legacyheaders/typedefs.h"
49 #include "gromacs/legacyheaders/names.h"
50 #include "gromacs/utility/fatalerror.h"
51 #include "gromacs/legacyheaders/macros.h"
52 #include "gromacs/legacyheaders/readinp.h"
54 #include "gromacs/legacyheaders/mdatoms.h"
55 #include "gromacs/pbcutil/pbc.h"
56 #include "gromacs/pulling/pull.h"
59 static char pulldim[STRLEN];
61 static void string2dvec(const char buf[], dvec nums)
65 if (sscanf(buf, "%lf%lf%lf%lf", &nums[0], &nums[1], &nums[2], &dum) != 3)
67 gmx_fatal(FARGS, "Expected three numbers at input line %s", buf);
71 static void init_pull_group(t_pull_group *pg,
78 while (sscanf(wbuf, "%lf %n", &d, &n) == 1)
80 if (pg->nweight % 100 == 0)
82 srenew(pg->weight, pg->nweight+100);
84 pg->weight[pg->nweight++] = d;
89 static void init_pull_coord(t_pull_coord *pcrd, int eGeom,
90 const char *origin_buf, const char *vec_buf)
95 string2dvec(origin_buf, origin);
96 if (pcrd->group[0] != 0 && dnorm(origin) > 0)
98 gmx_fatal(FARGS, "The pull origin can only be set with an absolute reference");
101 if (eGeom == epullgDIST)
107 string2dvec(vec_buf, vec);
108 if (eGeom == epullgDIR || eGeom == epullgCYL)
110 /* Normalize the direction vector */
111 dsvmul(1/dnorm(vec), vec, vec);
114 for (m = 0; m < DIM; m++)
116 pcrd->origin[m] = origin[m];
117 pcrd->vec[m] = vec[m];
121 char **read_pullparams(int *ninp_p, t_inpfile **inp_p,
122 t_pull *pull, gmx_bool *bStart,
125 int ninp, nerror = 0, i, nchar, nscan, m, idum;
129 char dummy[STRLEN], buf[STRLEN], groups[STRLEN], init[STRLEN];
130 const char *init_def1 = "0.0", *init_def3 = "0.0 0.0 0.0";
131 char wbuf[STRLEN], origin_buf[STRLEN], vec_buf[STRLEN];
139 /* read pull parameters */
140 CTYPE("Pull geometry: distance, direction, direction-periodic or cylinder");
141 EETYPE("pull-geometry", pull->eGeom, epullg_names);
142 CTYPE("Select components for the pull vector. default: Y Y Y");
143 STYPE("pull-dim", pulldim, "Y Y Y");
144 CTYPE("Cylinder radius for dynamic reaction force groups (nm)");
145 RTYPE("pull-r1", pull->cyl_r1, 1.0);
146 CTYPE("Switch from r1 to r0 in case of dynamic reaction force");
147 RTYPE("pull-r0", pull->cyl_r0, 1.5);
148 RTYPE("pull-constr-tol", pull->constr_tol, 1E-6);
149 EETYPE("pull-start", *bStart, yesno_names);
150 EETYPE("pull-print-reference", pull->bPrintRef, yesno_names);
151 ITYPE("pull-nstxout", pull->nstxout, 10);
152 ITYPE("pull-nstfout", pull->nstfout, 1);
153 CTYPE("Number of pull groups");
154 ITYPE("pull-ngroups", pull->ngroup, 1);
155 CTYPE("Number of pull coordinates");
156 ITYPE("pull-ncoords", pull->ncoord, 1);
158 if (pull->cyl_r1 > pull->cyl_r0)
160 warning_error(wi, "pull-r1 > pull_r0");
163 if (pull->ngroup < 1)
165 gmx_fatal(FARGS, "pull-ngroups should be >= 1");
167 /* We always add an absolute reference group (index 0), even if not used */
170 if (pull->ncoord < 1)
172 gmx_fatal(FARGS, "pull-ncoords should be >= 1");
175 snew(pull->group, pull->ngroup);
177 snew(pull->coord, pull->ncoord);
179 /* pull group options */
180 CTYPE("Group name, weight (default all 1), vector, init, rate (nm/ps), kJ/(mol*nm^2)");
182 /* Read the pull groups */
183 snew(grpbuf, pull->ngroup);
184 /* Group 0 is the absolute reference, we don't read anything for 0 */
185 for (i = 1; i < pull->ngroup; i++)
187 pgrp = &pull->group[i];
188 snew(grpbuf[i], STRLEN);
189 sprintf(buf, "pull-group%d-name", i);
190 STYPE(buf, grpbuf[i], "");
191 sprintf(buf, "pull-group%d-weights", i);
192 STYPE(buf, wbuf, "");
193 sprintf(buf, "pull-group%d-pbcatom", i);
194 ITYPE(buf, pgrp->pbcatom, 0);
196 /* Initialize the pull group */
197 init_pull_group(pgrp, wbuf);
200 /* Read the pull coordinates */
201 for (i = 1; i < pull->ncoord + 1; i++)
203 pcrd = &pull->coord[i-1];
204 sprintf(buf, "pull-coord%d-groups", i);
205 STYPE(buf, groups, "");
206 nscan = sscanf(groups, "%d %d %d", &pcrd->group[0], &pcrd->group[1], &idum);
209 fprintf(stderr, "ERROR: %s should have %d components\n", buf, 2);
212 sprintf(buf, "pull-coord%d-origin", i);
213 STYPE(buf, origin_buf, "0.0 0.0 0.0");
214 sprintf(buf, "pull-coord%d-vec", i);
215 STYPE(buf, vec_buf, "0.0 0.0 0.0");
216 sprintf(buf, "pull-coord%d-init", i);
217 RTYPE(buf, pcrd->init, 0.0);
218 sprintf(buf, "pull-coord%d-rate", i);
219 RTYPE(buf, pcrd->rate, 0.0);
220 sprintf(buf, "pull-coord%d-k", i);
221 RTYPE(buf, pcrd->k, 0.0);
222 sprintf(buf, "pull-coord%d-kB", i);
223 RTYPE(buf, pcrd->kB, pcrd->k);
225 /* Initialize the pull coordinate */
226 init_pull_coord(pcrd, pull->eGeom, origin_buf, vec_buf);
235 void make_pull_groups(t_pull *pull,
237 const t_blocka *grps, char **gnames)
242 /* Absolute reference group (might not be used) is special */
243 pgrp = &pull->group[0];
247 for (g = 1; g < pull->ngroup; g++)
249 pgrp = &pull->group[g];
251 if (strcmp(pgnames[g], "") == 0)
253 gmx_fatal(FARGS, "Group pull_group%d required by grompp was undefined.", g);
256 ig = search_string(pgnames[g], grps->nr, gnames);
257 pgrp->nat = grps->index[ig+1] - grps->index[ig];
259 fprintf(stderr, "Pull group %d '%s' has %d atoms\n",
260 g, pgnames[g], pgrp->nat);
264 gmx_fatal(FARGS, "Pull group %d '%s' is empty", g, pgnames[g]);
267 snew(pgrp->ind, pgrp->nat);
268 for (i = 0; i < pgrp->nat; i++)
270 pgrp->ind[i] = grps->a[grps->index[ig]+i];
273 if (pull->eGeom == epullgCYL && g == 1 && pgrp->nweight > 0)
275 gmx_fatal(FARGS, "Weights are not supported for the reference group with cylinder pulling");
277 if (pgrp->nweight > 0 && pgrp->nweight != pgrp->nat)
279 gmx_fatal(FARGS, "Number of weights (%d) for pull group %d '%s' does not match the number of atoms (%d)",
280 pgrp->nweight, g, pgnames[g], pgrp->nat);
285 /* No pbc is required for this group */
290 if (pgrp->pbcatom > 0)
294 else if (pgrp->pbcatom == 0)
296 pgrp->pbcatom = pgrp->ind[(pgrp->nat-1)/2];
300 /* Use cosine weighting */
307 void make_pull_coords(t_pull *pull)
309 int ndim, d, nchar, c;
310 char *ptr, pulldim1[STRLEN];
315 for (d = 0; d < DIM; d++)
317 if (sscanf(ptr, "%s%n", pulldim1, &nchar) != 1)
319 gmx_fatal(FARGS, "Less than 3 pull dimensions given in pull_dim: '%s'",
323 if (gmx_strncasecmp(pulldim1, "N", 1) == 0)
327 else if (gmx_strncasecmp(pulldim1, "Y", 1) == 0)
334 gmx_fatal(FARGS, "Please use Y(ES) or N(O) for pull_dim only (not %s)",
341 gmx_fatal(FARGS, "All entries in pull_dim are N");
344 for (c = 0; c < pull->ncoord; c++)
346 pcrd = &pull->coord[c];
348 if (pcrd->group[0] < 0 || pcrd->group[0] >= pull->ngroup ||
349 pcrd->group[1] < 0 || pcrd->group[1] >= pull->ngroup)
351 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);
354 if (pcrd->group[0] == pcrd->group[1])
356 gmx_fatal(FARGS, "Identical pull group indices in pull-coord%d-groups", c+1);
359 if (pull->eGeom == epullgCYL && pcrd->group[0] != 1)
361 gmx_fatal(FARGS, "With pull geometry %s, the first pull group should always be 1", EPULLGEOM(pull->eGeom));
364 if (pull->eGeom != epullgDIST)
366 for (d = 0; d < DIM; d++)
368 if (pcrd->vec[d] != 0 && pull->dim[d] == 0)
370 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);
375 if ((pull->eGeom == epullgDIR || pull->eGeom == epullgCYL) &&
376 norm2(pcrd->vec) == 0)
378 gmx_fatal(FARGS, "pull-group%d-vec can not be zero with geometry %s",
379 c+1, EPULLGEOM(pull->eGeom));
384 void set_pull_init(t_inputrec *ir, gmx_mtop_t *mtop, rvec *x, matrix box, real lambda,
385 const output_env_t oenv, gmx_bool bStart)
390 t_pull_group *pgrp0, *pgrp1;
393 double t_start, tinvrate;
398 init_pull(NULL, ir, 0, NULL, mtop, NULL, oenv, lambda, FALSE, 0);
399 md = init_mdatoms(NULL, mtop, ir->efep);
400 atoms2md(mtop, ir, 0, NULL, mtop->natoms, md);
403 update_mdatoms(md, lambda);
407 set_pbc(&pbc, ir->ePBC, box);
409 t_start = ir->init_t + ir->init_step*ir->delta_t;
411 pull_calc_coms(NULL, pull, md, &pbc, t_start, x, NULL);
413 fprintf(stderr, "Pull group natoms pbc atom distance at start reference at t=0\n");
414 for (c = 0; c < pull->ncoord; c++)
416 pcrd = &pull->coord[c];
418 pgrp0 = &pull->group[pcrd->group[0]];
419 pgrp1 = &pull->group[pcrd->group[1]];
420 fprintf(stderr, "%8d %8d %8d\n",
421 pcrd->group[0], pgrp0->nat, pgrp0->pbcatom+1);
422 fprintf(stderr, "%8d %8d %8d ",
423 pcrd->group[1], pgrp1->nat, pgrp1->pbcatom+1);
434 tinvrate = t_start/pcrd->rate;
436 get_pull_coord_distance(pull, c, &pbc, 0, dr, &dev);
437 fprintf(stderr, " %6.3f ", dev);
441 pcrd->init = init + dev - tinvrate;
447 fprintf(stderr, " %6.3f\n", pcrd->init);