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45 #include "gromacs/domdec/localatomsetmanager.h"
46 #include "gromacs/fileio/readinp.h"
47 #include "gromacs/fileio/warninp.h"
48 #include "gromacs/gmxpreprocess/readir.h"
49 #include "gromacs/math/vec.h"
50 #include "gromacs/mdlib/mdatoms.h"
51 #include "gromacs/mdtypes/inputrec.h"
52 #include "gromacs/mdtypes/md_enums.h"
53 #include "gromacs/mdtypes/mdatom.h"
54 #include "gromacs/mdtypes/pull_params.h"
55 #include "gromacs/pbcutil/pbc.h"
56 #include "gromacs/pulling/pull.h"
57 #include "gromacs/topology/topology.h"
58 #include "gromacs/utility/arrayref.h"
59 #include "gromacs/utility/basedefinitions.h"
60 #include "gromacs/utility/cstringutil.h"
61 #include "gromacs/utility/exceptions.h"
62 #include "gromacs/utility/fatalerror.h"
63 #include "gromacs/utility/futil.h"
64 #include "gromacs/utility/smalloc.h"
65 #include "gromacs/utility/stringutil.h"
68 static void string2dvec(const char buf[], dvec nums)
72 if (sscanf(buf, "%lf%lf%lf%lf", &nums[0], &nums[1], &nums[2], &dum) != 3)
74 gmx_fatal(FARGS, "Expected three numbers at input line %s", buf);
78 static std::vector<real> setupPullGroupWeights(const char* wbuf)
83 std::vector<real> weight;
84 while (sscanf(wbuf, "%lf %n", &d, &n) == 1)
92 static void process_pull_dim(char* dim_buf, ivec dim, const t_pull_coord* pcrd)
96 for (int d = 0; d < DIM; d++)
99 char pulldim1[STRLEN];
100 if (sscanf(ptr, "%s%n", pulldim1, &nchar) != 1)
102 gmx_fatal(FARGS, "Less than 3 pull dimensions given in pull_dim: '%s'", dim_buf);
105 if (gmx::equalCaseInsensitive(pulldim1, "N", 1))
109 else if (gmx::equalCaseInsensitive(pulldim1, "Y", 1))
116 gmx_fatal(FARGS, "Please use Y(ES) or N(O) for pull_dim only (not %s)", pulldim1);
122 gmx_fatal(FARGS, "All entries in pull dim are N");
124 if ((pcrd->eGeom == PullGroupGeometry::Dihedral) && (ndim < 3))
126 gmx_fatal(FARGS, "Pull geometry dihedral is only useful with pull-dim = Y Y Y");
128 if ((pcrd->eGeom == PullGroupGeometry::Angle || pcrd->eGeom == PullGroupGeometry::AngleAxis)
132 "Pull geometry %s is only useful with pull-dim = Y for at least 2 dimensions",
133 enumValueToString(pcrd->eGeom));
137 static void initTransformationPullCoord(t_pull_coord* pcrd, const pull_params_t& pull, warninp_t wi)
139 const int coord_index_for_output = pull.coord.size() + 1;
140 if (pcrd->eType == PullingAlgorithm::Constraint)
145 "pull-coord%d cannot have type 'constraint' and geometry 'transformation'",
146 coord_index_for_output));
149 /*Validate the mathematical expression to epullgTRANSFORMATION*/
150 if (pcrd->expression.empty())
153 wi, gmx::formatString("pull-coord%d-expression not set for pull coordinate of geometry 'transformation'", coord_index_for_output));
155 else if (pcrd->expression[0] == '"' || pcrd->expression[0] == '\'')
157 GMX_THROW(gmx::InvalidInputError(gmx::formatString(
158 "pull-coord%d-expression should not start with double quote or a quote",
159 coord_index_for_output)));
166 "pull-coord%d-dx cannot be set to zero for pull coordinate of geometry "
168 coord_index_for_output));
170 /* make sure that the kappa of all previous pull coords is 0*/
171 int previousCoordOutputIndex = 0;
172 for (const auto& previousPcrd : pull.coord)
174 previousCoordOutputIndex++;
175 // See if the previous variable is used by the transformation coord
176 // Note that a simple std::string::find won't work since we don't want x1 to match x11 etc.
177 std::string previousPcrdName = gmx::formatString("x%d(\\D|$)", previousCoordOutputIndex);
178 std::regex rx(previousPcrdName);
180 std::ptrdiff_t number_of_matches = std::distance(
181 std::sregex_iterator(pcrd->expression.begin(), pcrd->expression.end(), rx),
182 std::sregex_iterator());
184 if (number_of_matches == 0)
186 // This previous coordinate is not used in this transformation, do not check it
190 if (previousPcrd.eType == PullingAlgorithm::Constraint)
193 gmx::formatString("pull-coord%d can not use pull-coord%d in the "
194 "transformation since this is a "
196 coord_index_for_output,
197 previousCoordOutputIndex));
199 else if (previousPcrd.k != 0 && pcrd->k != 0)
203 gmx::formatString("pull-coord%d has a non-zero force constant and is also "
204 "referenced in pull-coord%d-expression. "
205 "Make sure that this is intended. "
206 "In most use cases, the pull coordinates referenced by a "
207 "transformation coordinate should have their force constant "
209 coord_index_for_output,
210 previousCoordOutputIndex));
215 static void init_pull_coord(t_pull_coord* pcrd,
217 const char* origin_buf,
219 const pull_params_t& pull,
222 const int coord_index_for_output = pull.coord.size() + 1;
228 if (pcrd->eType == PullingAlgorithm::Constraint
229 && (pcrd->eGeom == PullGroupGeometry::Cylinder || pcrd->eGeom == PullGroupGeometry::DirectionRelative
230 || pcrd->eGeom == PullGroupGeometry::Angle || pcrd->eGeom == PullGroupGeometry::AngleAxis
231 || pcrd->eGeom == PullGroupGeometry::Dihedral))
234 "Pulling of type %s can not be combined with geometry %s. Consider using pull "
236 enumValueToString(pcrd->eType),
237 enumValueToString(pcrd->eGeom),
238 enumValueToString(PullingAlgorithm::Umbrella));
241 if (pcrd->eType == PullingAlgorithm::External)
243 if (pcrd->externalPotentialProvider[0] == '\0')
246 "The use of pull type '%s' for pull coordinate %d requires that the name of "
247 "the module providing the potential external is set with the option %s%d%s",
248 enumValueToString(pcrd->eType),
249 coord_index_for_output,
251 coord_index_for_output,
252 "-potential-provider");
253 warning_error(wi, buf);
259 "The use of pull type '%s' for pull coordinate %d requires that the pull rate "
261 enumValueToString(pcrd->eType),
262 coord_index_for_output);
263 warning_error(wi, buf);
266 if (pcrd->eGeom == PullGroupGeometry::Cylinder)
268 /* Warn the user of a PBC restriction, caused by the fact that
269 * there is no reference value with an external pull potential.
272 "With pull type '%s' and geometry '%s', the distance component along the "
273 "cylinder axis between atoms in the cylinder group and the COM of the pull "
274 "group should be smaller than half the box length",
275 enumValueToString(pcrd->eType),
276 enumValueToString(pcrd->eGeom));
277 warning_note(wi, buf);
281 process_pull_dim(dim_buf, pcrd->dim, pcrd);
283 string2dvec(origin_buf, origin);
284 if (pcrd->group[0] != 0 && dnorm(origin) > 0)
286 gmx_fatal(FARGS, "The pull origin can only be set with an absolute reference");
289 /* Check the given initial reference value and warn for dangerous values */
290 if (pcrd->eGeom == PullGroupGeometry::Distance)
292 if (pcrd->bStart && pcrd->init < 0)
295 "The initial reference distance set by pull-coord-init is set to a negative "
296 "value (%g) with geometry %s while distances need to be non-negative. "
297 "This may work, since you have set pull-coord-start to 'yes' which modifies "
298 "this value, but only for certain starting distances. "
299 "If this is a mistake you may want to use geometry %s instead.",
301 enumValueToString(pcrd->eGeom),
302 enumValueToString(PullGroupGeometry::Direction));
306 else if (pcrd->eGeom == PullGroupGeometry::Angle || pcrd->eGeom == PullGroupGeometry::AngleAxis)
308 if (pcrd->bStart && (pcrd->init < 0 || pcrd->init > 180))
310 /* This value of pcrd->init may be ok depending on pcrd->bStart which modifies pcrd->init later on */
312 "The initial reference angle set by pull-coord-init (%g) is outside of the "
313 "allowed range [0, 180] degrees for geometry (%s). "
314 "This may work, since you have set pull-coord-start to 'yes' which modifies "
315 "this value, but only for certain starting angles.",
317 enumValueToString(pcrd->eGeom));
321 else if (pcrd->eGeom == PullGroupGeometry::Dihedral)
323 if (pcrd->bStart && (pcrd->init < -180 || pcrd->init > 180))
326 "The initial reference angle set by pull-coord-init (%g) is outside of the "
327 "allowed range [-180, 180] degrees for geometry (%s). "
328 "This may work, since you have set pull-coord-start to 'yes' which modifies "
329 "this value, but only for certain starting angles.",
331 enumValueToString(pcrd->eGeom));
336 /* Check and set the pull vector */
338 string2dvec(vec_buf, vec);
340 if (pcrd->eGeom == PullGroupGeometry::Direction || pcrd->eGeom == PullGroupGeometry::Cylinder
341 || pcrd->eGeom == PullGroupGeometry::DirectionPBC || pcrd->eGeom == PullGroupGeometry::AngleAxis)
343 if (dnorm2(vec) == 0)
346 "With pull geometry %s the pull vector can not be 0,0,0",
347 enumValueToString(pcrd->eGeom));
349 for (int d = 0; d < DIM; d++)
351 if (vec[d] != 0 && pcrd->dim[d] == 0)
354 "pull-coord-vec has non-zero %c-component while pull_dim for the "
355 "%c-dimension is set to N",
361 /* Normalize the direction vector */
362 dsvmul(1 / dnorm(vec), vec, vec);
364 else /* This case is for are all the geometries where the pull vector is not used */
369 "A pull vector is given (%g %g %g) but will not be used with geometry %s. If "
370 "you really want to use this "
371 "vector, consider using geometry %s instead.",
375 enumValueToString(pcrd->eGeom),
376 pcrd->eGeom == PullGroupGeometry::Angle
377 ? enumValueToString(PullGroupGeometry::AngleAxis)
378 : enumValueToString(PullGroupGeometry::Direction));
382 if (pcrd->eGeom == PullGroupGeometry::Transformation)
384 initTransformationPullCoord(pcrd, pull, wi);
387 for (m = 0; m < DIM; m++)
389 pcrd->origin[m] = origin[m];
390 pcrd->vec[m] = vec[m];
394 std::vector<std::string> read_pullparams(std::vector<t_inpfile>* inp, pull_params_t* pull, warninp_t wi)
398 char provider[STRLEN], groups[STRLEN], dim_buf[STRLEN], expression[STRLEN];
399 char wbuf[STRLEN], origin_buf[STRLEN], vec_buf[STRLEN];
401 /* read pull parameters */
402 printStringNoNewline(inp, "Cylinder radius for dynamic reaction force groups (nm)");
403 pull->cylinder_r = get_ereal(inp, "pull-cylinder-r", 1.5, wi);
404 pull->constr_tol = get_ereal(inp, "pull-constr-tol", 1E-6, wi);
405 pull->bPrintCOM = (getEnum<Boolean>(inp, "pull-print-com", wi) != Boolean::No);
406 pull->bPrintRefValue = (getEnum<Boolean>(inp, "pull-print-ref-value", wi) != Boolean::No);
407 pull->bPrintComp = (getEnum<Boolean>(inp, "pull-print-components", wi) != Boolean::No);
408 pull->nstxout = get_eint(inp, "pull-nstxout", 50, wi);
409 pull->nstfout = get_eint(inp, "pull-nstfout", 50, wi);
410 pull->bSetPbcRefToPrevStepCOM =
411 (getEnum<Boolean>(inp, "pull-pbc-ref-prev-step-com", wi) != Boolean::No);
412 pull->bXOutAverage = (getEnum<Boolean>(inp, "pull-xout-average", wi) != Boolean::No);
413 pull->bFOutAverage = (getEnum<Boolean>(inp, "pull-fout-average", wi) != Boolean::No);
414 printStringNoNewline(inp, "Number of pull groups");
415 pull->ngroup = get_eint(inp, "pull-ngroups", 1, wi);
416 printStringNoNewline(inp, "Number of pull coordinates");
417 pull->ncoord = get_eint(inp, "pull-ncoords", 1, wi);
419 if (pull->ngroup < 1)
421 gmx_fatal(FARGS, "pull-ngroups should be >= 1");
423 /* We always add an absolute reference group (index 0), even if not used */
426 if (pull->ncoord < 1)
428 gmx_fatal(FARGS, "pull-ncoords should be >= 1");
431 /* pull group options */
432 printStringNoNewline(inp, "Group and coordinate parameters");
434 /* Read the pull groups */
435 std::vector<std::string> pullGroups(pull->ngroup);
436 char readBuffer[STRLEN];
437 /* Group 0 is the absolute reference, we don't read anything for 0 */
438 pull->group.emplace_back(t_pull_group());
439 for (int groupNum = 1; groupNum < pull->ngroup; groupNum++)
441 t_pull_group pullGroup;
442 sprintf(buf, "pull-group%d-name", groupNum);
443 setStringEntry(inp, buf, readBuffer, "");
444 pullGroups[groupNum] = readBuffer;
445 sprintf(buf, "pull-group%d-weights", groupNum);
446 setStringEntry(inp, buf, wbuf, "");
447 sprintf(buf, "pull-group%d-pbcatom", groupNum);
448 pullGroup.pbcatom = get_eint(inp, buf, 0, wi);
449 pullGroup.pbcatom_input = pullGroup.pbcatom;
451 /* Initialize the pull group */
452 pullGroup.weight = setupPullGroupWeights(wbuf);
453 pull->group.emplace_back(pullGroup);
456 /* Read the pull coordinates */
457 for (int coordNum = 1; coordNum < pull->ncoord + 1; coordNum++)
459 t_pull_coord pullCoord; // = &pull->coord[coordNum - 1];
460 sprintf(buf, "pull-coord%d-type", coordNum);
461 pullCoord.eType = getEnum<PullingAlgorithm>(inp, buf, wi);
462 sprintf(buf, "pull-coord%d-potential-provider", coordNum);
463 setStringEntry(inp, buf, provider, "");
464 pullCoord.externalPotentialProvider = provider;
465 sprintf(buf, "pull-coord%d-expression", coordNum);
466 setStringEntry(inp, buf, expression, "");
467 pullCoord.expression = expression;
468 sprintf(buf, "pull-coord%d-dx", coordNum);
469 pullCoord.dx = get_ereal(inp, buf, 1e-9, wi);
470 sprintf(buf, "pull-coord%d-geometry", coordNum);
471 pullCoord.eGeom = getEnum<PullGroupGeometry>(inp, buf, wi);
472 sprintf(buf, "pull-coord%d-groups", coordNum);
473 setStringEntry(inp, buf, groups, "");
475 switch (pullCoord.eGeom)
477 case PullGroupGeometry::Dihedral: pullCoord.ngroup = 6; break;
478 case PullGroupGeometry::DirectionRelative:
479 case PullGroupGeometry::Angle: pullCoord.ngroup = 4; break;
480 case PullGroupGeometry::Transformation: pullCoord.ngroup = 0; break;
481 default: pullCoord.ngroup = 2; break;
484 nscan = sscanf(groups,
485 "%d %d %d %d %d %d %d",
495 // If the groups are not defined we can get a negative value here.
496 // It makes more sense to change it to 0
499 if (nscan != pullCoord.ngroup)
501 auto message = gmx::formatString(
502 "%s should contain %d pull group indices with geometry %s."
506 enumValueToString(pullCoord.eGeom),
508 set_warning_line(wi, nullptr, -1);
509 warning_error(wi, message);
511 for (int g = 0; g < pullCoord.ngroup; g++)
513 if (pullCoord.group[g] < 0 || pullCoord.group[g] >= pull->ngroup)
515 /* Quit with a fatal error to avoid invalid memory access */
517 "%s contains an invalid pull group %d, you should have %d <= group <= %d",
525 sprintf(buf, "pull-coord%d-dim", coordNum);
526 setStringEntry(inp, buf, dim_buf, "Y Y Y");
527 sprintf(buf, "pull-coord%d-origin", coordNum);
528 setStringEntry(inp, buf, origin_buf, "0.0 0.0 0.0");
529 sprintf(buf, "pull-coord%d-vec", coordNum);
530 setStringEntry(inp, buf, vec_buf, "0.0 0.0 0.0");
531 sprintf(buf, "pull-coord%d-start", coordNum);
532 pullCoord.bStart = (getEnum<Boolean>(inp, buf, wi) != Boolean::No);
533 sprintf(buf, "pull-coord%d-init", coordNum);
534 pullCoord.init = get_ereal(inp, buf, 0.0, wi);
535 sprintf(buf, "pull-coord%d-rate", coordNum);
536 pullCoord.rate = get_ereal(inp, buf, 0.0, wi);
537 sprintf(buf, "pull-coord%d-k", coordNum);
538 pullCoord.k = get_ereal(inp, buf, 0.0, wi);
539 sprintf(buf, "pull-coord%d-kB", coordNum);
540 pullCoord.kB = get_ereal(inp, buf, pullCoord.k, wi);
542 /* Initialize the pull coordinate */
543 init_pull_coord(&pullCoord, dim_buf, origin_buf, vec_buf, *pull, wi);
545 pullCoord.coordIndex = coordNum - 1;
546 pull->coord.emplace_back(pullCoord);
552 void process_pull_groups(gmx::ArrayRef<t_pull_group> pullGroups,
553 gmx::ArrayRef<const std::string> pullGroupNames,
554 const t_blocka* grps,
557 /* Absolute reference group (might not be used) is special */
558 pullGroups.front().pbcatom = -1;
559 pullGroups.front().pbcatom_input = -1;
561 // Skip pull group 0 here, as that is the absolute reference
562 for (int g = 1; g < int(pullGroups.size()); g++)
564 auto& pullGroup = pullGroups[g];
566 if (pullGroupNames[g].empty())
568 gmx_fatal(FARGS, "Pull option pull_group%d required by grompp has not been set.", g);
571 int ig = search_string(pullGroupNames[g].c_str(), grps->nr, gnames);
572 int numPullGroupAtoms = grps->index[ig + 1] - grps->index[ig];
574 fprintf(stderr, "Pull group %d '%s' has %d atoms\n", g, pullGroupNames[g].c_str(), numPullGroupAtoms);
576 if (numPullGroupAtoms == 0)
578 gmx_fatal(FARGS, "Pull group %d '%s' is empty", g, pullGroupNames[g].c_str());
581 for (int i = 0; i < numPullGroupAtoms; i++)
583 pullGroup.ind.push_back(grps->a[grps->index[ig] + i]);
586 if (!pullGroup.weight.empty() && pullGroup.weight.size() != pullGroup.ind.size())
589 "Number of weights (%ld) for pull group %d '%s' does not match the number of "
591 gmx::ssize(pullGroup.weight),
593 pullGroupNames[g].c_str(),
594 gmx::ssize(pullGroup.ind));
597 pullGroup.pbcatom_input = pullGroup.pbcatom;
598 if (pullGroup.ind.size() == 1)
600 /* No pbc is required for this group */
601 pullGroup.pbcatom = -1;
605 if (pullGroup.pbcatom > 0)
607 pullGroup.pbcatom -= 1;
609 else if (pullGroup.pbcatom == 0)
611 pullGroup.pbcatom = pullGroup.ind[(pullGroup.ind.size() - 1) / 2];
615 /* Use cosine weighting */
616 pullGroup.pbcatom = -1;
622 void checkPullCoords(gmx::ArrayRef<const t_pull_group> pullGroups, gmx::ArrayRef<const t_pull_coord> pullCoords)
624 for (int c = 0; c < pullCoords.ssize(); ++c)
626 const t_pull_coord& pcrd = pullCoords[c];
628 GMX_RELEASE_ASSERT(pcrd.coordIndex == c, "coordIndex should match the index in the vector");
630 if (pcrd.eGeom == PullGroupGeometry::Transformation)
632 GMX_RELEASE_ASSERT(pcrd.ngroup == 0,
633 "Transformation coordinates don't use groups and "
634 "should have 'ngroup' set to zero");
637 if (pcrd.group[0] < 0 || pcrd.group[0] >= int(pullGroups.size()) || pcrd.group[1] < 0
638 || pcrd.group[1] >= int(pullGroups.size()))
641 "Pull group index in pull-coord%d-groups out of range, should be between %d "
645 int(pullGroups.size()) + 1);
648 if (pcrd.group[0] == pcrd.group[1])
650 gmx_fatal(FARGS, "Identical pull group indices in pull-coord%d-groups", pcrd.coordIndex + 1);
653 if (pcrd.eGeom == PullGroupGeometry::Cylinder)
655 if (!pullGroups[pcrd.group[0]].weight.empty())
659 "Weights are not supported for the reference group with cylinder pulling");
666 pull_t* set_pull_init(t_inputrec* ir,
667 const gmx_mtop_t& mtop,
668 gmx::ArrayRef<const gmx::RVec> x,
676 pull_params_t* pull = ir->pull.get();
677 gmx::LocalAtomSetManager atomSets;
678 pull_work = init_pull(nullptr, pull, ir, mtop, nullptr, &atomSets, lambda);
679 auto mdAtoms = gmx::makeMDAtoms(nullptr, mtop, *ir, false);
680 auto* md = mdAtoms->mdatoms();
681 atoms2md(mtop, *ir, -1, {}, mtop.natoms, mdAtoms.get());
682 if (ir->efep != FreeEnergyPerturbationType::No)
684 update_mdatoms(md, lambda);
687 set_pbc(&pbc, ir->pbcType, box);
689 double t_start = ir->init_t + ir->init_step * ir->delta_t;
691 if (pull->bSetPbcRefToPrevStepCOM)
693 initPullComFromPrevStep(nullptr, pull_work, gmx::arrayRefFromArray(md->massT, md->nr), pbc, x);
695 pull_calc_coms(nullptr, pull_work, gmx::arrayRefFromArray(md->massT, md->nr), pbc, t_start, x, {});
697 for (int g = 0; g < pull->ngroup; g++)
700 pullCheckPbcWithinGroup(*pull_work, x, pbc, g, c_pullGroupSmallGroupThreshold);
704 if (pull->group[g].pbcatom_input == 0)
707 "When the maximum distance from a pull group reference atom to other atoms "
709 "group is larger than %g times half the box size a centrally placed "
710 "atom should be chosen as pbcatom. Pull group %d is larger than that and "
712 "a specific atom selected as reference atom.",
713 c_pullGroupSmallGroupThreshold,
715 warning_error(wi, buf);
717 else if (!pull->bSetPbcRefToPrevStepCOM)
720 "The maximum distance from the chosen PBC atom (%d) of pull group %d to "
722 "atoms in the group is larger than %g times half the box size. "
723 "Set the pull-pbc-ref-prev-step-com option to yes.",
724 pull->group[g].pbcatom + 1,
726 c_pullGroupSmallGroupThreshold);
727 warning_error(wi, buf);
732 groupObeysPbc = pullCheckPbcWithinGroup(*pull_work, x, pbc, g, c_pullGroupPbcMargin);
737 "Pull group %d has atoms at a distance larger than %g times half the box "
738 "size from the PBC atom (%d). "
739 "If atoms are or will more beyond half the box size from the PBC atom, the "
740 "COM will be ill defined.",
742 c_pullGroupPbcMargin,
743 pull->group[g].pbcatom + 1);
744 set_warning_line(wi, nullptr, -1);
750 fprintf(stderr, "Pull group natoms pbc atom distance at start reference at t=0\n");
751 for (int c = 0; c < pull->ncoord; c++)
755 t_pull_coord* pcrd = &pull->coord[c];
757 t_pull_group* pgrp0 = &pull->group[pcrd->group[0]];
758 t_pull_group* pgrp1 = &pull->group[pcrd->group[1]];
759 fprintf(stderr, "%8d %8zu %8d\n", pcrd->group[0], pgrp0->ind.size(), pgrp0->pbcatom + 1);
760 fprintf(stderr, "%8d %8zu %8d ", pcrd->group[1], pgrp1->ind.size(), pgrp1->pbcatom + 1);
768 double value = get_pull_coord_value(pull_work, c, pbc);
770 value *= pull_conversion_factor_internal2userinput(*pcrd);
771 fprintf(stderr, " %10.3f %s", value, pull_coordinate_units(*pcrd));
775 pcrd->init = value + init;
778 if (pcrd->eGeom == PullGroupGeometry::Distance)
783 "The initial pull distance (%g) needs to be non-negative with geometry "
784 "%s. If you want a signed distance, use geometry %s instead.",
786 enumValueToString(pcrd->eGeom),
787 enumValueToString(PullGroupGeometry::Direction));
790 /* TODO: With a positive init but a negative rate things could still
791 * go wrong, but it might be fine if you don't pull too far.
792 * We should give a warning or note when there is only one pull dim
793 * active, since that is usually the problematic case when you should
794 * be using direction. We will do this later, since an already planned
795 * generalization of the pull code makes pull dim available here.
798 else if (pcrd->eGeom == PullGroupGeometry::Angle || pcrd->eGeom == PullGroupGeometry::AngleAxis)
800 if (pcrd->init < 0 || pcrd->init > 180)
803 "The initial pull reference angle (%g) is outside of the allowed range "
808 else if (pcrd->eGeom == PullGroupGeometry::Dihedral)
810 if (pcrd->init < -180 || pcrd->init > 180)
813 "The initial pull reference angle (%g) is outside of the allowed range "
814 "[-180, 180] degrees.",
820 fprintf(stderr, " %10.3f %s\n", pcrd->init, pull_coordinate_units(*pcrd));