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43 #include "gromacs/fileio/readinp.h"
44 #include "gromacs/gmxpreprocess/readir.h"
45 #include "gromacs/math/vec.h"
46 #include "gromacs/mdlib/mdatoms.h"
47 #include "gromacs/mdtypes/inputrec.h"
48 #include "gromacs/mdtypes/md_enums.h"
49 #include "gromacs/mdtypes/pull-params.h"
50 #include "gromacs/pbcutil/pbc.h"
51 #include "gromacs/pulling/pull.h"
52 #include "gromacs/topology/topology.h"
53 #include "gromacs/utility/cstringutil.h"
54 #include "gromacs/utility/fatalerror.h"
55 #include "gromacs/utility/futil.h"
56 #include "gromacs/utility/smalloc.h"
59 static void string2dvec(const char buf[], dvec nums)
63 if (sscanf(buf, "%lf%lf%lf%lf", &nums[0], &nums[1], &nums[2], &dum) != 3)
65 gmx_fatal(FARGS, "Expected three numbers at input line %s", buf);
69 static void init_pull_group(t_pull_group *pg,
76 while (sscanf(wbuf, "%lf %n", &d, &n) == 1)
78 if (pg->nweight % 100 == 0)
80 srenew(pg->weight, pg->nweight+100);
82 pg->weight[pg->nweight++] = d;
87 static void process_pull_dim(char *dim_buf, ivec dim, const t_pull_coord *pcrd)
90 char *ptr, pulldim1[STRLEN];
94 for (d = 0; d < DIM; d++)
96 if (sscanf(ptr, "%s%n", pulldim1, &nchar) != 1)
98 gmx_fatal(FARGS, "Less than 3 pull dimensions given in pull_dim: '%s'",
102 if (gmx_strncasecmp(pulldim1, "N", 1) == 0)
106 else if (gmx_strncasecmp(pulldim1, "Y", 1) == 0)
113 gmx_fatal(FARGS, "Please use Y(ES) or N(O) for pull_dim only (not %s)",
120 gmx_fatal(FARGS, "All entries in pull dim are N");
122 if ((pcrd->eGeom == epullgDIHEDRAL) && (ndim < 3))
124 gmx_fatal(FARGS, "Pull geometry dihedral is only useful with pull-dim = Y Y Y");
126 if ((pcrd->eGeom == epullgANGLE || pcrd->eGeom == epullgANGLEAXIS ) && (ndim < 2))
128 gmx_fatal(FARGS, "Pull geometry %s is only useful with pull-dim = Y for at least 2 dimensions",
129 EPULLGEOM(pcrd->eGeom));
133 static void init_pull_coord(t_pull_coord *pcrd, int coord_index_for_output,
135 const char *origin_buf, const char *vec_buf,
142 if (pcrd->eType == epullCONSTRAINT && (pcrd->eGeom == epullgCYL ||
143 pcrd->eGeom == epullgDIRRELATIVE ||
144 pcrd->eGeom == epullgANGLE ||
145 pcrd->eGeom == epullgANGLEAXIS ||
146 pcrd->eGeom == epullgDIHEDRAL))
148 gmx_fatal(FARGS, "Pulling of type %s can not be combined with geometry %s. Consider using pull type %s.",
149 epull_names[pcrd->eType],
150 epullg_names[pcrd->eGeom],
151 epull_names[epullUMBRELLA]);
154 if (pcrd->eType == epullEXTERNAL)
156 if (pcrd->externalPotentialProvider[0] == '\0')
158 sprintf(buf, "The use of pull type '%s' for pull coordinate %d requires that the name of the module providing the potential external is set with the option %s%d%s",
159 epull_names[pcrd->eType], coord_index_for_output,
160 "pull-coord", coord_index_for_output, "-potential-provider");
161 warning_error(wi, buf);
166 sprintf(buf, "The use of pull type '%s' for pull coordinate %d requires that the pull rate is zero",
167 epull_names[pcrd->eType], coord_index_for_output);
168 warning_error(wi, buf);
171 if (pcrd->eGeom == epullgCYL)
173 /* Warn the user of a PBC restriction, caused by the fact that
174 * there is no reference value with an external pull potential.
176 sprintf(buf, "With pull type '%s' and geometry '%s', the distance component along the cylinder axis between atoms in the cylinder group and the COM of the pull group should be smaller than half the box length",
177 epull_names[pcrd->eType], epullg_names[pcrd->eGeom]);
178 warning_note(wi, buf);
182 process_pull_dim(dim_buf, pcrd->dim, pcrd);
184 string2dvec(origin_buf, origin);
185 if (pcrd->group[0] != 0 && dnorm(origin) > 0)
187 gmx_fatal(FARGS, "The pull origin can only be set with an absolute reference");
190 /* Check the given initial reference value and warn for dangerous values */
191 if (pcrd->eGeom == epullgDIST)
193 if (pcrd->bStart && pcrd->init < 0)
195 sprintf(buf, "The initial reference distance set by pull-coord-init is set to a negative value (%g) with geometry %s while distances need to be non-negative. "
196 "This may work, since you have set pull-coord-start to 'yes' which modifies this value, but only for certain starting distances. "
197 "If this is a mistake you may want to use geometry %s instead.",
198 pcrd->init, EPULLGEOM(pcrd->eGeom), EPULLGEOM(epullgDIR));
202 else if (pcrd->eGeom == epullgANGLE || pcrd->eGeom == epullgANGLEAXIS)
204 if (pcrd->bStart && (pcrd->init < 0 || pcrd->init > 180))
206 /* This value of pcrd->init may be ok depending on pcrd->bStart which modifies pcrd->init later on */
207 sprintf(buf, "The initial reference angle set by pull-coord-init (%g) is outside of the allowed range [0, 180] degrees for geometry (%s). "
208 "This may work, since you have set pull-coord-start to 'yes' which modifies this value, but only for certain starting angles.",
209 pcrd->init, EPULLGEOM(pcrd->eGeom));
213 else if (pcrd->eGeom == epullgDIHEDRAL)
215 if (pcrd->bStart && (pcrd->init < -180 || pcrd->init > 180))
217 sprintf(buf, "The initial reference angle set by pull-coord-init (%g) is outside of the allowed range [-180, 180] degrees for geometry (%s). "
218 "This may work, since you have set pull-coord-start to 'yes' which modifies this value, but only for certain starting angles.",
219 pcrd->init, EPULLGEOM(pcrd->eGeom));
224 /* Check and set the pull vector */
226 string2dvec(vec_buf, vec);
228 if (pcrd->eGeom == epullgDIR || pcrd->eGeom == epullgCYL || pcrd->eGeom == epullgDIRPBC || pcrd->eGeom == epullgANGLEAXIS)
230 if (dnorm2(vec) == 0)
232 gmx_fatal(FARGS, "With pull geometry %s the pull vector can not be 0,0,0",
233 epullg_names[pcrd->eGeom]);
235 for (int d = 0; d < DIM; d++)
237 if (vec[d] != 0 && pcrd->dim[d] == 0)
239 gmx_fatal(FARGS, "pull-coord-vec has non-zero %c-component while pull_dim for the %c-dimension is set to N", 'x'+d, 'x'+d);
243 /* Normalize the direction vector */
244 dsvmul(1/dnorm(vec), vec, vec);
246 else /* This case is for are all the geometries where the pull vector is not used */
250 sprintf(buf, "A pull vector is given (%g %g %g) but will not be used with geometry %s. If you really want to use this "
251 "vector, consider using geometry %s instead.",
252 vec[0], vec[1], vec[2], EPULLGEOM(pcrd->eGeom),
253 pcrd->eGeom == epullgANGLE ? EPULLGEOM(epullgANGLEAXIS) : EPULLGEOM(epullgDIR));
257 for (m = 0; m < DIM; m++)
259 pcrd->origin[m] = origin[m];
260 pcrd->vec[m] = vec[m];
264 char **read_pullparams(int *ninp_p, t_inpfile **inp_p,
268 int ninp, nscan, idum;
273 char provider[STRLEN], groups[STRLEN], dim_buf[STRLEN];
274 char wbuf[STRLEN], origin_buf[STRLEN], vec_buf[STRLEN];
282 /* read pull parameters */
283 CTYPE("Cylinder radius for dynamic reaction force groups (nm)");
284 RTYPE("pull-cylinder-r", pull->cylinder_r, 1.5);
285 RTYPE("pull-constr-tol", pull->constr_tol, 1E-6);
286 EETYPE("pull-print-com", pull->bPrintCOM, yesno_names);
287 EETYPE("pull-print-ref-value", pull->bPrintRefValue, yesno_names);
288 EETYPE("pull-print-components", pull->bPrintComp, yesno_names);
289 ITYPE("pull-nstxout", pull->nstxout, 50);
290 ITYPE("pull-nstfout", pull->nstfout, 50);
291 CTYPE("Number of pull groups");
292 ITYPE("pull-ngroups", pull->ngroup, 1);
293 CTYPE("Number of pull coordinates");
294 ITYPE("pull-ncoords", pull->ncoord, 1);
296 if (pull->ngroup < 1)
298 gmx_fatal(FARGS, "pull-ngroups should be >= 1");
300 /* We always add an absolute reference group (index 0), even if not used */
303 if (pull->ncoord < 1)
305 gmx_fatal(FARGS, "pull-ncoords should be >= 1");
308 snew(pull->group, pull->ngroup);
310 snew(pull->coord, pull->ncoord);
312 /* pull group options */
313 CTYPE("Group and coordinate parameters");
315 /* Read the pull groups */
316 snew(grpbuf, pull->ngroup);
317 /* Group 0 is the absolute reference, we don't read anything for 0 */
318 for (int groupNum = 1; groupNum < pull->ngroup; groupNum++)
320 pgrp = &pull->group[groupNum];
321 snew(grpbuf[groupNum], STRLEN);
322 sprintf(buf, "pull-group%d-name", groupNum);
323 STYPE(buf, grpbuf[groupNum], "");
324 sprintf(buf, "pull-group%d-weights", groupNum);
325 STYPE(buf, wbuf, "");
326 sprintf(buf, "pull-group%d-pbcatom", groupNum);
327 ITYPE(buf, pgrp->pbcatom, 0);
329 /* Initialize the pull group */
330 init_pull_group(pgrp, wbuf);
333 /* Read the pull coordinates */
334 for (int coordNum = 1; coordNum < pull->ncoord + 1; coordNum++)
336 pcrd = &pull->coord[coordNum - 1];
337 sprintf(buf, "pull-coord%d-type", coordNum);
338 EETYPE(buf, pcrd->eType, epull_names);
339 sprintf(buf, "pull-coord%d-potential-provider", coordNum);
340 STYPE(buf, provider, "");
341 pcrd->externalPotentialProvider = gmx_strdup(provider);
342 sprintf(buf, "pull-coord%d-geometry", coordNum);
343 EETYPE(buf, pcrd->eGeom, epullg_names);
344 sprintf(buf, "pull-coord%d-groups", coordNum);
345 STYPE(buf, groups, "");
350 pcrd->ngroup = 6; break;
351 case epullgDIRRELATIVE:
353 pcrd->ngroup = 4; break;
355 pcrd->ngroup = 2; break;
358 nscan = sscanf(groups, "%d %d %d %d %d %d %d",
359 &pcrd->group[0], &pcrd->group[1], &pcrd->group[2], &pcrd->group[3],
360 &pcrd->group[4], &pcrd->group[5], &idum);
361 if (nscan != pcrd->ngroup)
363 sprintf(wbuf, "%s should contain %d pull group indices with geometry %s",
364 buf, pcrd->ngroup, epullg_names[pcrd->eGeom]);
365 set_warning_line(wi, NULL, -1);
366 warning_error(wi, wbuf);
368 for (int g = 0; g < pcrd->ngroup; g++)
370 if (pcrd->group[g] < 0 || pcrd->group[g] >= pull->ngroup)
372 /* Quit with a fatal error to avoid invalid memory access */
373 gmx_fatal(FARGS, "%s contains an invalid pull group %d, you should have %d <= group <= %d",
374 buf, pcrd->group[g], 0, pull->ngroup - 1);
378 sprintf(buf, "pull-coord%d-dim", coordNum);
379 STYPE(buf, dim_buf, "Y Y Y");
380 sprintf(buf, "pull-coord%d-origin", coordNum);
381 STYPE(buf, origin_buf, "0.0 0.0 0.0");
382 sprintf(buf, "pull-coord%d-vec", coordNum);
383 STYPE(buf, vec_buf, "0.0 0.0 0.0");
384 sprintf(buf, "pull-coord%d-start", coordNum);
385 EETYPE(buf, pcrd->bStart, yesno_names);
386 sprintf(buf, "pull-coord%d-init", coordNum);
387 RTYPE(buf, pcrd->init, 0.0);
388 sprintf(buf, "pull-coord%d-rate", coordNum);
389 RTYPE(buf, pcrd->rate, 0.0);
390 sprintf(buf, "pull-coord%d-k", coordNum);
391 RTYPE(buf, pcrd->k, 0.0);
392 sprintf(buf, "pull-coord%d-kB", coordNum);
393 RTYPE(buf, pcrd->kB, pcrd->k);
395 /* Initialize the pull coordinate */
396 init_pull_coord(pcrd, coordNum, dim_buf, origin_buf, vec_buf, wi);
405 void make_pull_groups(pull_params_t *pull,
407 const t_blocka *grps, char **gnames)
412 /* Absolute reference group (might not be used) is special */
413 pgrp = &pull->group[0];
417 for (g = 1; g < pull->ngroup; g++)
419 pgrp = &pull->group[g];
421 if (strcmp(pgnames[g], "") == 0)
423 gmx_fatal(FARGS, "Pull option pull_group%d required by grompp has not been set.", g);
426 ig = search_string(pgnames[g], grps->nr, gnames);
427 pgrp->nat = grps->index[ig+1] - grps->index[ig];
429 fprintf(stderr, "Pull group %d '%s' has %d atoms\n",
430 g, pgnames[g], pgrp->nat);
434 gmx_fatal(FARGS, "Pull group %d '%s' is empty", g, pgnames[g]);
437 snew(pgrp->ind, pgrp->nat);
438 for (i = 0; i < pgrp->nat; i++)
440 pgrp->ind[i] = grps->a[grps->index[ig]+i];
443 if (pgrp->nweight > 0 && pgrp->nweight != pgrp->nat)
445 gmx_fatal(FARGS, "Number of weights (%d) for pull group %d '%s' does not match the number of atoms (%d)",
446 pgrp->nweight, g, pgnames[g], pgrp->nat);
451 /* No pbc is required for this group */
456 if (pgrp->pbcatom > 0)
460 else if (pgrp->pbcatom == 0)
462 pgrp->pbcatom = pgrp->ind[(pgrp->nat-1)/2];
466 /* Use cosine weighting */
473 void make_pull_coords(pull_params_t *pull)
478 for (c = 0; c < pull->ncoord; c++)
480 pcrd = &pull->coord[c];
482 if (pcrd->group[0] < 0 || pcrd->group[0] >= pull->ngroup ||
483 pcrd->group[1] < 0 || pcrd->group[1] >= pull->ngroup)
485 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);
488 if (pcrd->group[0] == pcrd->group[1])
490 gmx_fatal(FARGS, "Identical pull group indices in pull-coord%d-groups", c+1);
493 if (pcrd->eGeom == epullgCYL)
495 if (pull->group[pcrd->group[0]].nweight > 0)
497 gmx_fatal(FARGS, "Weights are not supported for the reference group with cylinder pulling");
503 pull_t *set_pull_init(t_inputrec *ir, const gmx_mtop_t *mtop,
504 rvec *x, matrix box, real lambda,
505 const gmx_output_env_t *oenv)
515 pull_work = init_pull(NULL, pull, ir, 0, NULL, mtop, NULL, oenv, lambda, FALSE, 0);
516 md = init_mdatoms(NULL, mtop, ir->efep);
517 atoms2md(mtop, ir, 0, NULL, mtop->natoms, md);
520 update_mdatoms(md, lambda);
523 set_pbc(&pbc, ir->ePBC, box);
525 t_start = ir->init_t + ir->init_step*ir->delta_t;
527 pull_calc_coms(NULL, pull_work, md, &pbc, t_start, x, NULL);
529 fprintf(stderr, "Pull group natoms pbc atom distance at start reference at t=0\n");
530 for (c = 0; c < pull->ncoord; c++)
533 t_pull_group *pgrp0, *pgrp1;
537 pcrd = &pull->coord[c];
539 pgrp0 = &pull->group[pcrd->group[0]];
540 pgrp1 = &pull->group[pcrd->group[1]];
541 fprintf(stderr, "%8d %8d %8d\n",
542 pcrd->group[0], pgrp0->nat, pgrp0->pbcatom+1);
543 fprintf(stderr, "%8d %8d %8d ",
544 pcrd->group[1], pgrp1->nat, pgrp1->pbcatom+1);
552 get_pull_coord_value(pull_work, c, &pbc, &value);
554 value *= pull_conversion_factor_internal2userinput(pcrd);
555 fprintf(stderr, " %10.3f %s", value, pull_coordinate_units(pcrd));
559 pcrd->init = value + init;
562 if (pcrd->eGeom == epullgDIST)
566 gmx_fatal(FARGS, "The initial pull distance (%g) needs to be non-negative with geometry %s. If you want a signed distance, use geometry %s instead.",
567 pcrd->init, EPULLGEOM(pcrd->eGeom), EPULLGEOM(epullgDIR));
570 /* TODO: With a positive init but a negative rate things could still
571 * go wrong, but it might be fine if you don't pull too far.
572 * We should give a warning or note when there is only one pull dim
573 * active, since that is usually the problematic case when you should
574 * be using direction. We will do this later, since an already planned
575 * generalization of the pull code makes pull dim available here.
578 else if (pcrd->eGeom == epullgANGLE || pcrd->eGeom == epullgANGLEAXIS)
580 if (pcrd->init < 0 || pcrd->init > 180)
582 gmx_fatal(FARGS, "The initial pull reference angle (%g) is outside of the allowed range [0, 180] degrees.", pcrd->init);
585 else if (pcrd->eGeom == epullgDIHEDRAL)
587 if (pcrd->init < -180 || pcrd->init > 180)
589 gmx_fatal(FARGS, "The initial pull reference angle (%g) is outside of the allowed range [-180, 180] degrees.",
595 fprintf(stderr, " %10.3f %s\n", pcrd->init, pull_coordinate_units(pcrd));