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43 #include "gromacs/domdec/localatomsetmanager.h"
44 #include "gromacs/fileio/readinp.h"
45 #include "gromacs/fileio/warninp.h"
46 #include "gromacs/gmxpreprocess/readir.h"
47 #include "gromacs/math/vec.h"
48 #include "gromacs/mdlib/mdatoms.h"
49 #include "gromacs/mdlib/mdrun.h"
50 #include "gromacs/mdtypes/inputrec.h"
51 #include "gromacs/mdtypes/md_enums.h"
52 #include "gromacs/mdtypes/pull-params.h"
53 #include "gromacs/pbcutil/pbc.h"
54 #include "gromacs/pulling/pull.h"
55 #include "gromacs/topology/topology.h"
56 #include "gromacs/utility/cstringutil.h"
57 #include "gromacs/utility/fatalerror.h"
58 #include "gromacs/utility/futil.h"
59 #include "gromacs/utility/smalloc.h"
62 static void string2dvec(const char buf[], dvec nums)
66 if (sscanf(buf, "%lf%lf%lf%lf", &nums[0], &nums[1], &nums[2], &dum) != 3)
68 gmx_fatal(FARGS, "Expected three numbers at input line %s", buf);
72 static void init_pull_group(t_pull_group *pg,
79 while (sscanf(wbuf, "%lf %n", &d, &n) == 1)
81 if (pg->nweight % 100 == 0)
83 srenew(pg->weight, pg->nweight+100);
85 pg->weight[pg->nweight++] = d;
90 static void process_pull_dim(char *dim_buf, ivec dim, const t_pull_coord *pcrd)
93 char *ptr, pulldim1[STRLEN];
97 for (d = 0; d < DIM; d++)
99 if (sscanf(ptr, "%s%n", pulldim1, &nchar) != 1)
101 gmx_fatal(FARGS, "Less than 3 pull dimensions given in pull_dim: '%s'",
105 if (gmx_strncasecmp(pulldim1, "N", 1) == 0)
109 else if (gmx_strncasecmp(pulldim1, "Y", 1) == 0)
116 gmx_fatal(FARGS, "Please use Y(ES) or N(O) for pull_dim only (not %s)",
123 gmx_fatal(FARGS, "All entries in pull dim are N");
125 if ((pcrd->eGeom == epullgDIHEDRAL) && (ndim < 3))
127 gmx_fatal(FARGS, "Pull geometry dihedral is only useful with pull-dim = Y Y Y");
129 if ((pcrd->eGeom == epullgANGLE || pcrd->eGeom == epullgANGLEAXIS ) && (ndim < 2))
131 gmx_fatal(FARGS, "Pull geometry %s is only useful with pull-dim = Y for at least 2 dimensions",
132 EPULLGEOM(pcrd->eGeom));
136 static void init_pull_coord(t_pull_coord *pcrd, int coord_index_for_output,
138 const char *origin_buf, const char *vec_buf,
145 if (pcrd->eType == epullCONSTRAINT && (pcrd->eGeom == epullgCYL ||
146 pcrd->eGeom == epullgDIRRELATIVE ||
147 pcrd->eGeom == epullgANGLE ||
148 pcrd->eGeom == epullgANGLEAXIS ||
149 pcrd->eGeom == epullgDIHEDRAL))
151 gmx_fatal(FARGS, "Pulling of type %s can not be combined with geometry %s. Consider using pull type %s.",
152 epull_names[pcrd->eType],
153 epullg_names[pcrd->eGeom],
154 epull_names[epullUMBRELLA]);
157 if (pcrd->eType == epullEXTERNAL)
159 if (pcrd->externalPotentialProvider[0] == '\0')
161 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",
162 epull_names[pcrd->eType], coord_index_for_output,
163 "pull-coord", coord_index_for_output, "-potential-provider");
164 warning_error(wi, buf);
169 sprintf(buf, "The use of pull type '%s' for pull coordinate %d requires that the pull rate is zero",
170 epull_names[pcrd->eType], coord_index_for_output);
171 warning_error(wi, buf);
174 if (pcrd->eGeom == epullgCYL)
176 /* Warn the user of a PBC restriction, caused by the fact that
177 * there is no reference value with an external pull potential.
179 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",
180 epull_names[pcrd->eType], epullg_names[pcrd->eGeom]);
181 warning_note(wi, buf);
185 process_pull_dim(dim_buf, pcrd->dim, pcrd);
187 string2dvec(origin_buf, origin);
188 if (pcrd->group[0] != 0 && dnorm(origin) > 0)
190 gmx_fatal(FARGS, "The pull origin can only be set with an absolute reference");
193 /* Check the given initial reference value and warn for dangerous values */
194 if (pcrd->eGeom == epullgDIST)
196 if (pcrd->bStart && pcrd->init < 0)
198 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. "
199 "This may work, since you have set pull-coord-start to 'yes' which modifies this value, but only for certain starting distances. "
200 "If this is a mistake you may want to use geometry %s instead.",
201 pcrd->init, EPULLGEOM(pcrd->eGeom), EPULLGEOM(epullgDIR));
205 else if (pcrd->eGeom == epullgANGLE || pcrd->eGeom == epullgANGLEAXIS)
207 if (pcrd->bStart && (pcrd->init < 0 || pcrd->init > 180))
209 /* This value of pcrd->init may be ok depending on pcrd->bStart which modifies pcrd->init later on */
210 sprintf(buf, "The initial reference angle set by pull-coord-init (%g) is outside of the allowed range [0, 180] degrees for geometry (%s). "
211 "This may work, since you have set pull-coord-start to 'yes' which modifies this value, but only for certain starting angles.",
212 pcrd->init, EPULLGEOM(pcrd->eGeom));
216 else if (pcrd->eGeom == epullgDIHEDRAL)
218 if (pcrd->bStart && (pcrd->init < -180 || pcrd->init > 180))
220 sprintf(buf, "The initial reference angle set by pull-coord-init (%g) is outside of the allowed range [-180, 180] degrees for geometry (%s). "
221 "This may work, since you have set pull-coord-start to 'yes' which modifies this value, but only for certain starting angles.",
222 pcrd->init, EPULLGEOM(pcrd->eGeom));
227 /* Check and set the pull vector */
229 string2dvec(vec_buf, vec);
231 if (pcrd->eGeom == epullgDIR || pcrd->eGeom == epullgCYL || pcrd->eGeom == epullgDIRPBC || pcrd->eGeom == epullgANGLEAXIS)
233 if (dnorm2(vec) == 0)
235 gmx_fatal(FARGS, "With pull geometry %s the pull vector can not be 0,0,0",
236 epullg_names[pcrd->eGeom]);
238 for (int d = 0; d < DIM; d++)
240 if (vec[d] != 0 && pcrd->dim[d] == 0)
242 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);
246 /* Normalize the direction vector */
247 dsvmul(1/dnorm(vec), vec, vec);
249 else /* This case is for are all the geometries where the pull vector is not used */
253 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 "
254 "vector, consider using geometry %s instead.",
255 vec[0], vec[1], vec[2], EPULLGEOM(pcrd->eGeom),
256 pcrd->eGeom == epullgANGLE ? EPULLGEOM(epullgANGLEAXIS) : EPULLGEOM(epullgDIR));
260 for (m = 0; m < DIM; m++)
262 pcrd->origin[m] = origin[m];
263 pcrd->vec[m] = vec[m];
267 char **read_pullparams(std::vector<t_inpfile> *inp,
274 char provider[STRLEN], groups[STRLEN], dim_buf[STRLEN];
275 char wbuf[STRLEN], origin_buf[STRLEN], vec_buf[STRLEN];
280 /* read pull parameters */
281 printStringNoNewline(inp, "Cylinder radius for dynamic reaction force groups (nm)");
282 pull->cylinder_r = get_ereal(inp, "pull-cylinder-r", 1.5, wi);
283 pull->constr_tol = get_ereal(inp, "pull-constr-tol", 1E-6, wi);
284 pull->bPrintCOM = (get_eeenum(inp, "pull-print-com", yesno_names, wi) != 0);
285 pull->bPrintRefValue = (get_eeenum(inp, "pull-print-ref-value", yesno_names, wi) != 0);
286 pull->bPrintComp = (get_eeenum(inp, "pull-print-components", yesno_names, wi) != 0);
287 pull->nstxout = get_eint(inp, "pull-nstxout", 50, wi);
288 pull->nstfout = get_eint(inp, "pull-nstfout", 50, wi);
289 pull->bSetPbcRefToPrevStepCOM = (get_eeenum(inp, "pull-pbc-ref-prev-step-com", yesno_names, wi) != 0);
290 printStringNoNewline(inp, "Number of pull groups");
291 pull->ngroup = get_eint(inp, "pull-ngroups", 1, wi);
292 printStringNoNewline(inp, "Number of pull coordinates");
293 pull->ncoord = get_eint(inp, "pull-ncoords", 1, wi);
295 if (pull->ngroup < 1)
297 gmx_fatal(FARGS, "pull-ngroups should be >= 1");
299 /* We always add an absolute reference group (index 0), even if not used */
302 if (pull->ncoord < 1)
304 gmx_fatal(FARGS, "pull-ncoords should be >= 1");
307 snew(pull->group, pull->ngroup);
309 snew(pull->coord, pull->ncoord);
311 /* pull group options */
312 printStringNoNewline(inp, "Group and coordinate parameters");
314 /* Read the pull groups */
315 snew(grpbuf, pull->ngroup);
316 /* Group 0 is the absolute reference, we don't read anything for 0 */
317 for (int groupNum = 1; groupNum < pull->ngroup; groupNum++)
319 pgrp = &pull->group[groupNum];
320 snew(grpbuf[groupNum], STRLEN);
321 sprintf(buf, "pull-group%d-name", groupNum);
322 setStringEntry(inp, buf, grpbuf[groupNum], "");
323 sprintf(buf, "pull-group%d-weights", groupNum);
324 setStringEntry(inp, buf, wbuf, "");
325 sprintf(buf, "pull-group%d-pbcatom", groupNum);
326 pgrp->pbcatom = get_eint(inp, buf, 0, wi);
328 /* Initialize the pull group */
329 init_pull_group(pgrp, wbuf);
332 /* Read the pull coordinates */
333 for (int coordNum = 1; coordNum < pull->ncoord + 1; coordNum++)
335 pcrd = &pull->coord[coordNum - 1];
336 sprintf(buf, "pull-coord%d-type", coordNum);
337 pcrd->eType = get_eeenum(inp, buf, epull_names, wi);
338 sprintf(buf, "pull-coord%d-potential-provider", coordNum);
339 setStringEntry(inp, buf, provider, "");
340 pcrd->externalPotentialProvider = gmx_strdup(provider);
341 sprintf(buf, "pull-coord%d-geometry", coordNum);
342 pcrd->eGeom = get_eeenum(inp, buf, epullg_names, wi);
343 sprintf(buf, "pull-coord%d-groups", coordNum);
344 setStringEntry(inp, buf, groups, "");
349 pcrd->ngroup = 6; break;
350 case epullgDIRRELATIVE:
352 pcrd->ngroup = 4; break;
354 pcrd->ngroup = 2; break;
357 nscan = sscanf(groups, "%d %d %d %d %d %d %d",
358 &pcrd->group[0], &pcrd->group[1], &pcrd->group[2], &pcrd->group[3],
359 &pcrd->group[4], &pcrd->group[5], &idum);
360 if (nscan != pcrd->ngroup)
362 auto message = gmx::formatString("%s should contain %d pull group indices with geometry %s",
363 buf, pcrd->ngroup, epullg_names[pcrd->eGeom]);
364 set_warning_line(wi, nullptr, -1);
365 warning_error(wi, message);
367 for (int g = 0; g < pcrd->ngroup; g++)
369 if (pcrd->group[g] < 0 || pcrd->group[g] >= pull->ngroup)
371 /* Quit with a fatal error to avoid invalid memory access */
372 gmx_fatal(FARGS, "%s contains an invalid pull group %d, you should have %d <= group <= %d",
373 buf, pcrd->group[g], 0, pull->ngroup - 1);
377 sprintf(buf, "pull-coord%d-dim", coordNum);
378 setStringEntry(inp, buf, dim_buf, "Y Y Y");
379 sprintf(buf, "pull-coord%d-origin", coordNum);
380 setStringEntry(inp, buf, origin_buf, "0.0 0.0 0.0");
381 sprintf(buf, "pull-coord%d-vec", coordNum);
382 setStringEntry(inp, buf, vec_buf, "0.0 0.0 0.0");
383 sprintf(buf, "pull-coord%d-start", coordNum);
384 pcrd->bStart = (get_eeenum(inp, buf, yesno_names, wi) != 0);
385 sprintf(buf, "pull-coord%d-init", coordNum);
386 pcrd->init = get_ereal(inp, buf, 0.0, wi);
387 sprintf(buf, "pull-coord%d-rate", coordNum);
388 pcrd->rate = get_ereal(inp, buf, 0.0, wi);
389 sprintf(buf, "pull-coord%d-k", coordNum);
390 pcrd->k = get_ereal(inp, buf, 0.0, wi);
391 sprintf(buf, "pull-coord%d-kB", coordNum);
392 pcrd->kB = get_ereal(inp, buf, pcrd->k, wi);
394 /* Initialize the pull coordinate */
395 init_pull_coord(pcrd, coordNum, dim_buf, origin_buf, vec_buf, wi);
401 void make_pull_groups(pull_params_t *pull,
403 const t_blocka *grps, char **gnames)
408 /* Absolute reference group (might not be used) is special */
409 pgrp = &pull->group[0];
412 pgrp->pbcatom_input = -1;
414 for (g = 1; g < pull->ngroup; g++)
416 pgrp = &pull->group[g];
417 pgrp->pbcatom_input = pgrp->pbcatom;
419 if (strcmp(pgnames[g], "") == 0)
421 gmx_fatal(FARGS, "Pull option pull_group%d required by grompp has not been set.", g);
424 ig = search_string(pgnames[g], grps->nr, gnames);
425 pgrp->nat = grps->index[ig+1] - grps->index[ig];
427 fprintf(stderr, "Pull group %d '%s' has %d atoms\n",
428 g, pgnames[g], pgrp->nat);
432 gmx_fatal(FARGS, "Pull group %d '%s' is empty", g, pgnames[g]);
435 snew(pgrp->ind, pgrp->nat);
436 for (i = 0; i < pgrp->nat; i++)
438 pgrp->ind[i] = grps->a[grps->index[ig]+i];
441 if (pgrp->nweight > 0 && pgrp->nweight != pgrp->nat)
443 gmx_fatal(FARGS, "Number of weights (%d) for pull group %d '%s' does not match the number of atoms (%d)",
444 pgrp->nweight, g, pgnames[g], pgrp->nat);
449 /* No pbc is required for this group */
454 if (pgrp->pbcatom > 0)
458 else if (pgrp->pbcatom == 0)
460 pgrp->pbcatom = pgrp->ind[(pgrp->nat-1)/2];
464 /* Use cosine weighting */
471 void make_pull_coords(pull_params_t *pull)
476 for (c = 0; c < pull->ncoord; c++)
478 pcrd = &pull->coord[c];
480 if (pcrd->group[0] < 0 || pcrd->group[0] >= pull->ngroup ||
481 pcrd->group[1] < 0 || pcrd->group[1] >= pull->ngroup)
483 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);
486 if (pcrd->group[0] == pcrd->group[1])
488 gmx_fatal(FARGS, "Identical pull group indices in pull-coord%d-groups", c+1);
491 if (pcrd->eGeom == epullgCYL)
493 if (pull->group[pcrd->group[0]].nweight > 0)
495 gmx_fatal(FARGS, "Weights are not supported for the reference group with cylinder pulling");
501 pull_t *set_pull_init(t_inputrec *ir, const gmx_mtop_t *mtop,
502 rvec *x, matrix box, real lambda,
512 gmx::LocalAtomSetManager atomSets;
513 pull_work = init_pull(nullptr, pull, ir, mtop, nullptr, &atomSets, lambda);
514 auto mdAtoms = gmx::makeMDAtoms(nullptr, *mtop, *ir, false);
515 auto md = mdAtoms->mdatoms();
516 atoms2md(mtop, ir, -1, nullptr, mtop->natoms, mdAtoms.get());
519 update_mdatoms(md, lambda);
522 set_pbc(&pbc, ir->ePBC, box);
524 t_start = ir->init_t + ir->init_step*ir->delta_t;
526 if (pull->bSetPbcRefToPrevStepCOM)
528 initPullComFromPrevStep(nullptr, pull_work, md, &pbc, x);
530 pull_calc_coms(nullptr, pull_work, md, &pbc, t_start, x, nullptr);
532 for (int g = 0; g < pull->ngroup; g++)
535 pullCheckPbcWithinGroup(*pull_work,
536 gmx::arrayRefFromArray(reinterpret_cast<gmx::RVec *>(x),
538 pbc, g, c_pullGroupSmallGroupThreshold);
542 if (pull->group[g].pbcatom_input == 0)
544 sprintf(buf, "When the maximum distance from a pull group reference atom to other atoms in the "
545 "group is larger than %g times half the box size a centrally placed "
546 "atom should be chosen as pbcatom. Pull group %d is larger than that and does not have "
547 "a specific atom selected as reference atom.", c_pullGroupSmallGroupThreshold, g);
548 warning_error(wi, buf);
550 else if (!pull->bSetPbcRefToPrevStepCOM)
552 sprintf(buf, "The maximum distance from the chosen PBC atom (%d) of pull group %d to other "
553 "atoms in the group is larger than %g times half the box size. "
554 "Set the pull-pbc-ref-prev-step-com option to yes.", pull->group[g].pbcatom + 1,
555 g, c_pullGroupSmallGroupThreshold);
556 warning_error(wi, buf);
562 pullCheckPbcWithinGroup(*pull_work,
563 gmx::arrayRefFromArray(reinterpret_cast<gmx::RVec *>(x),
565 pbc, g, c_pullGroupPbcMargin);
570 "Pull group %d has atoms at a distance larger than %g times half the box size from the PBC atom (%d). "
571 "If atoms are or will more beyond half the box size from the PBC atom, the COM will be ill defined.",
572 g, c_pullGroupPbcMargin, pull->group[g].pbcatom + 1);
573 set_warning_line(wi, nullptr, -1);
579 fprintf(stderr, "Pull group natoms pbc atom distance at start reference at t=0\n");
580 for (c = 0; c < pull->ncoord; c++)
583 t_pull_group *pgrp0, *pgrp1;
587 pcrd = &pull->coord[c];
589 pgrp0 = &pull->group[pcrd->group[0]];
590 pgrp1 = &pull->group[pcrd->group[1]];
591 fprintf(stderr, "%8d %8d %8d\n",
592 pcrd->group[0], pgrp0->nat, pgrp0->pbcatom+1);
593 fprintf(stderr, "%8d %8d %8d ",
594 pcrd->group[1], pgrp1->nat, pgrp1->pbcatom+1);
602 value = get_pull_coord_value(pull_work, c, &pbc);
604 value *= pull_conversion_factor_internal2userinput(pcrd);
605 fprintf(stderr, " %10.3f %s", value, pull_coordinate_units(pcrd));
609 pcrd->init = value + init;
612 if (pcrd->eGeom == epullgDIST)
616 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.",
617 pcrd->init, EPULLGEOM(pcrd->eGeom), EPULLGEOM(epullgDIR));
620 /* TODO: With a positive init but a negative rate things could still
621 * go wrong, but it might be fine if you don't pull too far.
622 * We should give a warning or note when there is only one pull dim
623 * active, since that is usually the problematic case when you should
624 * be using direction. We will do this later, since an already planned
625 * generalization of the pull code makes pull dim available here.
628 else if (pcrd->eGeom == epullgANGLE || pcrd->eGeom == epullgANGLEAXIS)
630 if (pcrd->init < 0 || pcrd->init > 180)
632 gmx_fatal(FARGS, "The initial pull reference angle (%g) is outside of the allowed range [0, 180] degrees.", pcrd->init);
635 else if (pcrd->eGeom == epullgDIHEDRAL)
637 if (pcrd->init < -180 || pcrd->init > 180)
639 gmx_fatal(FARGS, "The initial pull reference angle (%g) is outside of the allowed range [-180, 180] degrees.",
645 fprintf(stderr, " %10.3f %s\n", pcrd->init, pull_coordinate_units(pcrd));