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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)
139 const int coord_index_for_output = pull.coord.size() + 1;
140 if (pcrd->eType == PullingAlgorithm::Constraint)
142 GMX_THROW(gmx::InvalidInputError(gmx::formatString(
143 "pull-coord%d can not have type 'constraint' and geometry 'transformation'",
144 coord_index_for_output)));
147 /*Validate the mathematical expression to epullgTRANSFORMATION*/
148 if (pcrd->expression.empty())
150 GMX_THROW(gmx::InvalidInputError(
151 gmx::formatString("pull-coord%d-expression not set for pull coordinate of geometry "
153 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)));
163 GMX_THROW(gmx::InvalidInputError(gmx::formatString(
164 "pull-coord%d-dx cannot be set to zero for pull coordinate of geometry "
166 coord_index_for_output)));
168 /* make sure that the kappa of all previous pull coords is 0*/
169 int previousCoordOutputIndex = 0;
170 for (const auto& previousPcrd : pull.coord)
172 previousCoordOutputIndex++;
173 // See if the previous variable is used by the transformatino coord
174 // Note that a simple std::string::find won't work since we don't want x1 to match x11 etc.
175 std::string previousPcrdName = gmx::formatString("x%d(\\D|$)", previousCoordOutputIndex);
176 std::regex rx(previousPcrdName);
178 std::ptrdiff_t number_of_matches = std::distance(
179 std::sregex_iterator(pcrd->expression.begin(), pcrd->expression.end(), rx),
180 std::sregex_iterator());
182 if (number_of_matches == 0)
184 // This previous coordinate is not used in this transformation, do not check it
188 if (previousPcrd.eType == PullingAlgorithm::Constraint)
190 GMX_THROW(gmx::InvalidInputError(
191 gmx::formatString("pull-coord%d can not use pull-coord%d in the "
192 "transformation since this is a constraint",
193 coord_index_for_output,
194 previousCoordOutputIndex)));
199 static void init_pull_coord(t_pull_coord* pcrd,
201 const char* origin_buf,
203 const pull_params_t& pull,
206 const int coord_index_for_output = pull.coord.size() + 1;
212 if (pcrd->eType == PullingAlgorithm::Constraint
213 && (pcrd->eGeom == PullGroupGeometry::Cylinder || pcrd->eGeom == PullGroupGeometry::DirectionRelative
214 || pcrd->eGeom == PullGroupGeometry::Angle || pcrd->eGeom == PullGroupGeometry::AngleAxis
215 || pcrd->eGeom == PullGroupGeometry::Dihedral))
218 "Pulling of type %s can not be combined with geometry %s. Consider using pull "
220 enumValueToString(pcrd->eType),
221 enumValueToString(pcrd->eGeom),
222 enumValueToString(PullingAlgorithm::Umbrella));
225 if (pcrd->eType == PullingAlgorithm::External)
227 if (pcrd->externalPotentialProvider[0] == '\0')
230 "The use of pull type '%s' for pull coordinate %d requires that the name of "
231 "the module providing the potential external is set with the option %s%d%s",
232 enumValueToString(pcrd->eType),
233 coord_index_for_output,
235 coord_index_for_output,
236 "-potential-provider");
237 warning_error(wi, buf);
243 "The use of pull type '%s' for pull coordinate %d requires that the pull rate "
245 enumValueToString(pcrd->eType),
246 coord_index_for_output);
247 warning_error(wi, buf);
250 if (pcrd->eGeom == PullGroupGeometry::Cylinder)
252 /* Warn the user of a PBC restriction, caused by the fact that
253 * there is no reference value with an external pull potential.
256 "With pull type '%s' and geometry '%s', the distance component along the "
257 "cylinder axis between atoms in the cylinder group and the COM of the pull "
258 "group should be smaller than half the box length",
259 enumValueToString(pcrd->eType),
260 enumValueToString(pcrd->eGeom));
261 warning_note(wi, buf);
265 process_pull_dim(dim_buf, pcrd->dim, pcrd);
267 string2dvec(origin_buf, origin);
268 if (pcrd->group[0] != 0 && dnorm(origin) > 0)
270 gmx_fatal(FARGS, "The pull origin can only be set with an absolute reference");
273 /* Check the given initial reference value and warn for dangerous values */
274 if (pcrd->eGeom == PullGroupGeometry::Distance)
276 if (pcrd->bStart && pcrd->init < 0)
279 "The initial reference distance set by pull-coord-init is set to a negative "
280 "value (%g) with geometry %s while distances need to be non-negative. "
281 "This may work, since you have set pull-coord-start to 'yes' which modifies "
282 "this value, but only for certain starting distances. "
283 "If this is a mistake you may want to use geometry %s instead.",
285 enumValueToString(pcrd->eGeom),
286 enumValueToString(PullGroupGeometry::Direction));
290 else if (pcrd->eGeom == PullGroupGeometry::Angle || pcrd->eGeom == PullGroupGeometry::AngleAxis)
292 if (pcrd->bStart && (pcrd->init < 0 || pcrd->init > 180))
294 /* This value of pcrd->init may be ok depending on pcrd->bStart which modifies pcrd->init later on */
296 "The initial reference angle set by pull-coord-init (%g) is outside of the "
297 "allowed range [0, 180] degrees for geometry (%s). "
298 "This may work, since you have set pull-coord-start to 'yes' which modifies "
299 "this value, but only for certain starting angles.",
301 enumValueToString(pcrd->eGeom));
305 else if (pcrd->eGeom == PullGroupGeometry::Dihedral)
307 if (pcrd->bStart && (pcrd->init < -180 || pcrd->init > 180))
310 "The initial reference angle set by pull-coord-init (%g) is outside of the "
311 "allowed range [-180, 180] degrees for geometry (%s). "
312 "This may work, since you have set pull-coord-start to 'yes' which modifies "
313 "this value, but only for certain starting angles.",
315 enumValueToString(pcrd->eGeom));
320 /* Check and set the pull vector */
322 string2dvec(vec_buf, vec);
324 if (pcrd->eGeom == PullGroupGeometry::Direction || pcrd->eGeom == PullGroupGeometry::Cylinder
325 || pcrd->eGeom == PullGroupGeometry::DirectionPBC || pcrd->eGeom == PullGroupGeometry::AngleAxis)
327 if (dnorm2(vec) == 0)
330 "With pull geometry %s the pull vector can not be 0,0,0",
331 enumValueToString(pcrd->eGeom));
333 for (int d = 0; d < DIM; d++)
335 if (vec[d] != 0 && pcrd->dim[d] == 0)
338 "pull-coord-vec has non-zero %c-component while pull_dim for the "
339 "%c-dimension is set to N",
345 /* Normalize the direction vector */
346 dsvmul(1 / dnorm(vec), vec, vec);
348 else /* This case is for are all the geometries where the pull vector is not used */
353 "A pull vector is given (%g %g %g) but will not be used with geometry %s. If "
354 "you really want to use this "
355 "vector, consider using geometry %s instead.",
359 enumValueToString(pcrd->eGeom),
360 pcrd->eGeom == PullGroupGeometry::Angle
361 ? enumValueToString(PullGroupGeometry::AngleAxis)
362 : enumValueToString(PullGroupGeometry::Direction));
366 if (pcrd->eGeom == PullGroupGeometry::Transformation)
368 initTransformationPullCoord(pcrd, pull);
371 for (m = 0; m < DIM; m++)
373 pcrd->origin[m] = origin[m];
374 pcrd->vec[m] = vec[m];
378 std::vector<std::string> read_pullparams(std::vector<t_inpfile>* inp, pull_params_t* pull, warninp_t wi)
382 char provider[STRLEN], groups[STRLEN], dim_buf[STRLEN], expression[STRLEN];
383 char wbuf[STRLEN], origin_buf[STRLEN], vec_buf[STRLEN];
385 /* read pull parameters */
386 printStringNoNewline(inp, "Cylinder radius for dynamic reaction force groups (nm)");
387 pull->cylinder_r = get_ereal(inp, "pull-cylinder-r", 1.5, wi);
388 pull->constr_tol = get_ereal(inp, "pull-constr-tol", 1E-6, wi);
389 pull->bPrintCOM = (getEnum<Boolean>(inp, "pull-print-com", wi) != Boolean::No);
390 pull->bPrintRefValue = (getEnum<Boolean>(inp, "pull-print-ref-value", wi) != Boolean::No);
391 pull->bPrintComp = (getEnum<Boolean>(inp, "pull-print-components", wi) != Boolean::No);
392 pull->nstxout = get_eint(inp, "pull-nstxout", 50, wi);
393 pull->nstfout = get_eint(inp, "pull-nstfout", 50, wi);
394 pull->bSetPbcRefToPrevStepCOM =
395 (getEnum<Boolean>(inp, "pull-pbc-ref-prev-step-com", wi) != Boolean::No);
396 pull->bXOutAverage = (getEnum<Boolean>(inp, "pull-xout-average", wi) != Boolean::No);
397 pull->bFOutAverage = (getEnum<Boolean>(inp, "pull-fout-average", wi) != Boolean::No);
398 printStringNoNewline(inp, "Number of pull groups");
399 pull->ngroup = get_eint(inp, "pull-ngroups", 1, wi);
400 printStringNoNewline(inp, "Number of pull coordinates");
401 pull->ncoord = get_eint(inp, "pull-ncoords", 1, wi);
403 if (pull->ngroup < 1)
405 gmx_fatal(FARGS, "pull-ngroups should be >= 1");
407 /* We always add an absolute reference group (index 0), even if not used */
410 if (pull->ncoord < 1)
412 gmx_fatal(FARGS, "pull-ncoords should be >= 1");
415 /* pull group options */
416 printStringNoNewline(inp, "Group and coordinate parameters");
418 /* Read the pull groups */
419 std::vector<std::string> pullGroups(pull->ngroup);
420 char readBuffer[STRLEN];
421 /* Group 0 is the absolute reference, we don't read anything for 0 */
422 pull->group.emplace_back(t_pull_group());
423 for (int groupNum = 1; groupNum < pull->ngroup; groupNum++)
425 t_pull_group pullGroup;
426 sprintf(buf, "pull-group%d-name", groupNum);
427 setStringEntry(inp, buf, readBuffer, "");
428 pullGroups[groupNum] = readBuffer;
429 sprintf(buf, "pull-group%d-weights", groupNum);
430 setStringEntry(inp, buf, wbuf, "");
431 sprintf(buf, "pull-group%d-pbcatom", groupNum);
432 pullGroup.pbcatom = get_eint(inp, buf, 0, wi);
433 pullGroup.pbcatom_input = pullGroup.pbcatom;
435 /* Initialize the pull group */
436 pullGroup.weight = setupPullGroupWeights(wbuf);
437 pull->group.emplace_back(pullGroup);
440 /* Read the pull coordinates */
441 for (int coordNum = 1; coordNum < pull->ncoord + 1; coordNum++)
443 t_pull_coord pullCoord; // = &pull->coord[coordNum - 1];
444 sprintf(buf, "pull-coord%d-type", coordNum);
445 pullCoord.eType = getEnum<PullingAlgorithm>(inp, buf, wi);
446 sprintf(buf, "pull-coord%d-potential-provider", coordNum);
447 setStringEntry(inp, buf, provider, "");
448 pullCoord.externalPotentialProvider = provider;
449 sprintf(buf, "pull-coord%d-expression", coordNum);
450 setStringEntry(inp, buf, expression, "");
451 pullCoord.expression = expression;
452 sprintf(buf, "pull-coord%d-dx", coordNum);
453 pullCoord.dx = get_ereal(inp, buf, 1e-9, wi);
454 sprintf(buf, "pull-coord%d-geometry", coordNum);
455 pullCoord.eGeom = getEnum<PullGroupGeometry>(inp, buf, wi);
456 sprintf(buf, "pull-coord%d-groups", coordNum);
457 setStringEntry(inp, buf, groups, "");
459 switch (pullCoord.eGeom)
461 case PullGroupGeometry::Dihedral: pullCoord.ngroup = 6; break;
462 case PullGroupGeometry::DirectionRelative:
463 case PullGroupGeometry::Angle: pullCoord.ngroup = 4; break;
464 case PullGroupGeometry::Transformation: pullCoord.ngroup = 0; break;
465 default: pullCoord.ngroup = 2; break;
468 nscan = sscanf(groups,
469 "%d %d %d %d %d %d %d",
479 // If the groups are not defined we can get a negative value here.
480 // It makes more sense to change it to 0
483 if (nscan != pullCoord.ngroup)
485 auto message = gmx::formatString(
486 "%s should contain %d pull group indices with geometry %s."
490 enumValueToString(pullCoord.eGeom),
492 set_warning_line(wi, nullptr, -1);
493 warning_error(wi, message);
495 for (int g = 0; g < pullCoord.ngroup; g++)
497 if (pullCoord.group[g] < 0 || pullCoord.group[g] >= pull->ngroup)
499 /* Quit with a fatal error to avoid invalid memory access */
501 "%s contains an invalid pull group %d, you should have %d <= group <= %d",
509 sprintf(buf, "pull-coord%d-dim", coordNum);
510 setStringEntry(inp, buf, dim_buf, "Y Y Y");
511 sprintf(buf, "pull-coord%d-origin", coordNum);
512 setStringEntry(inp, buf, origin_buf, "0.0 0.0 0.0");
513 sprintf(buf, "pull-coord%d-vec", coordNum);
514 setStringEntry(inp, buf, vec_buf, "0.0 0.0 0.0");
515 sprintf(buf, "pull-coord%d-start", coordNum);
516 pullCoord.bStart = (getEnum<Boolean>(inp, buf, wi) != Boolean::No);
517 sprintf(buf, "pull-coord%d-init", coordNum);
518 pullCoord.init = get_ereal(inp, buf, 0.0, wi);
519 sprintf(buf, "pull-coord%d-rate", coordNum);
520 pullCoord.rate = get_ereal(inp, buf, 0.0, wi);
521 sprintf(buf, "pull-coord%d-k", coordNum);
522 pullCoord.k = get_ereal(inp, buf, 0.0, wi);
523 sprintf(buf, "pull-coord%d-kB", coordNum);
524 pullCoord.kB = get_ereal(inp, buf, pullCoord.k, wi);
526 /* Initialize the pull coordinate */
527 init_pull_coord(&pullCoord, dim_buf, origin_buf, vec_buf, *pull, wi);
529 pullCoord.coordIndex = coordNum - 1;
530 pull->coord.emplace_back(pullCoord);
536 void process_pull_groups(gmx::ArrayRef<t_pull_group> pullGroups,
537 gmx::ArrayRef<const std::string> pullGroupNames,
538 const t_blocka* grps,
541 /* Absolute reference group (might not be used) is special */
542 pullGroups.front().pbcatom = -1;
543 pullGroups.front().pbcatom_input = -1;
545 // Skip pull group 0 here, as that is the absolute reference
546 for (int g = 1; g < int(pullGroups.size()); g++)
548 auto& pullGroup = pullGroups[g];
550 if (pullGroupNames[g].empty())
552 gmx_fatal(FARGS, "Pull option pull_group%d required by grompp has not been set.", g);
555 int ig = search_string(pullGroupNames[g].c_str(), grps->nr, gnames);
556 int numPullGroupAtoms = grps->index[ig + 1] - grps->index[ig];
558 fprintf(stderr, "Pull group %d '%s' has %d atoms\n", g, pullGroupNames[g].c_str(), numPullGroupAtoms);
560 if (numPullGroupAtoms == 0)
562 gmx_fatal(FARGS, "Pull group %d '%s' is empty", g, pullGroupNames[g].c_str());
565 for (int i = 0; i < numPullGroupAtoms; i++)
567 pullGroup.ind.push_back(grps->a[grps->index[ig] + i]);
570 if (!pullGroup.weight.empty() && pullGroup.weight.size() != pullGroup.ind.size())
573 "Number of weights (%ld) for pull group %d '%s' does not match the number of "
575 gmx::ssize(pullGroup.weight),
577 pullGroupNames[g].c_str(),
578 gmx::ssize(pullGroup.ind));
581 pullGroup.pbcatom_input = pullGroup.pbcatom;
582 if (pullGroup.ind.size() == 1)
584 /* No pbc is required for this group */
585 pullGroup.pbcatom = -1;
589 if (pullGroup.pbcatom > 0)
591 pullGroup.pbcatom -= 1;
593 else if (pullGroup.pbcatom == 0)
595 pullGroup.pbcatom = pullGroup.ind[(pullGroup.ind.size() - 1) / 2];
599 /* Use cosine weighting */
600 pullGroup.pbcatom = -1;
606 void checkPullCoords(gmx::ArrayRef<const t_pull_group> pullGroups, gmx::ArrayRef<const t_pull_coord> pullCoords)
608 for (int c = 0; c < pullCoords.ssize(); ++c)
610 const t_pull_coord& pcrd = pullCoords[c];
612 GMX_RELEASE_ASSERT(pcrd.coordIndex == c, "coordIndex should match the index in the vector");
614 if (pcrd.eGeom == PullGroupGeometry::Transformation)
616 GMX_RELEASE_ASSERT(pcrd.ngroup == 0,
617 "Transformation coordinates don't use groups and "
618 "should have 'ngroup' set to zero");
621 if (pcrd.group[0] < 0 || pcrd.group[0] >= int(pullGroups.size()) || pcrd.group[1] < 0
622 || pcrd.group[1] >= int(pullGroups.size()))
625 "Pull group index in pull-coord%d-groups out of range, should be between %d "
629 int(pullGroups.size()) + 1);
632 if (pcrd.group[0] == pcrd.group[1])
634 gmx_fatal(FARGS, "Identical pull group indices in pull-coord%d-groups", pcrd.coordIndex + 1);
637 if (pcrd.eGeom == PullGroupGeometry::Cylinder)
639 if (!pullGroups[pcrd.group[0]].weight.empty())
643 "Weights are not supported for the reference group with cylinder pulling");
650 pull_t* set_pull_init(t_inputrec* ir,
651 const gmx_mtop_t& mtop,
652 gmx::ArrayRef<const gmx::RVec> x,
660 pull_params_t* pull = ir->pull.get();
661 gmx::LocalAtomSetManager atomSets;
662 pull_work = init_pull(nullptr, pull, ir, mtop, nullptr, &atomSets, lambda);
663 auto mdAtoms = gmx::makeMDAtoms(nullptr, mtop, *ir, false);
664 auto* md = mdAtoms->mdatoms();
665 atoms2md(mtop, *ir, -1, {}, mtop.natoms, mdAtoms.get());
666 if (ir->efep != FreeEnergyPerturbationType::No)
668 update_mdatoms(md, lambda);
671 set_pbc(&pbc, ir->pbcType, box);
673 double t_start = ir->init_t + ir->init_step * ir->delta_t;
675 if (pull->bSetPbcRefToPrevStepCOM)
677 initPullComFromPrevStep(nullptr, pull_work, gmx::arrayRefFromArray(md->massT, md->nr), pbc, x);
679 pull_calc_coms(nullptr, pull_work, gmx::arrayRefFromArray(md->massT, md->nr), pbc, t_start, x, {});
681 for (int g = 0; g < pull->ngroup; g++)
684 pullCheckPbcWithinGroup(*pull_work, x, pbc, g, c_pullGroupSmallGroupThreshold);
688 if (pull->group[g].pbcatom_input == 0)
691 "When the maximum distance from a pull group reference atom to other atoms "
693 "group is larger than %g times half the box size a centrally placed "
694 "atom should be chosen as pbcatom. Pull group %d is larger than that and "
696 "a specific atom selected as reference atom.",
697 c_pullGroupSmallGroupThreshold,
699 warning_error(wi, buf);
701 else if (!pull->bSetPbcRefToPrevStepCOM)
704 "The maximum distance from the chosen PBC atom (%d) of pull group %d to "
706 "atoms in the group is larger than %g times half the box size. "
707 "Set the pull-pbc-ref-prev-step-com option to yes.",
708 pull->group[g].pbcatom + 1,
710 c_pullGroupSmallGroupThreshold);
711 warning_error(wi, buf);
716 groupObeysPbc = pullCheckPbcWithinGroup(*pull_work, x, pbc, g, c_pullGroupPbcMargin);
721 "Pull group %d has atoms at a distance larger than %g times half the box "
722 "size from the PBC atom (%d). "
723 "If atoms are or will more beyond half the box size from the PBC atom, the "
724 "COM will be ill defined.",
726 c_pullGroupPbcMargin,
727 pull->group[g].pbcatom + 1);
728 set_warning_line(wi, nullptr, -1);
734 fprintf(stderr, "Pull group natoms pbc atom distance at start reference at t=0\n");
735 for (int c = 0; c < pull->ncoord; c++)
739 t_pull_coord* pcrd = &pull->coord[c];
741 t_pull_group* pgrp0 = &pull->group[pcrd->group[0]];
742 t_pull_group* pgrp1 = &pull->group[pcrd->group[1]];
743 fprintf(stderr, "%8d %8zu %8d\n", pcrd->group[0], pgrp0->ind.size(), pgrp0->pbcatom + 1);
744 fprintf(stderr, "%8d %8zu %8d ", pcrd->group[1], pgrp1->ind.size(), pgrp1->pbcatom + 1);
752 double value = get_pull_coord_value(pull_work, c, pbc);
754 value *= pull_conversion_factor_internal2userinput(*pcrd);
755 fprintf(stderr, " %10.3f %s", value, pull_coordinate_units(*pcrd));
759 pcrd->init = value + init;
762 if (pcrd->eGeom == PullGroupGeometry::Distance)
767 "The initial pull distance (%g) needs to be non-negative with geometry "
768 "%s. If you want a signed distance, use geometry %s instead.",
770 enumValueToString(pcrd->eGeom),
771 enumValueToString(PullGroupGeometry::Direction));
774 /* TODO: With a positive init but a negative rate things could still
775 * go wrong, but it might be fine if you don't pull too far.
776 * We should give a warning or note when there is only one pull dim
777 * active, since that is usually the problematic case when you should
778 * be using direction. We will do this later, since an already planned
779 * generalization of the pull code makes pull dim available here.
782 else if (pcrd->eGeom == PullGroupGeometry::Angle || pcrd->eGeom == PullGroupGeometry::AngleAxis)
784 if (pcrd->init < 0 || pcrd->init > 180)
787 "The initial pull reference angle (%g) is outside of the allowed range "
792 else if (pcrd->eGeom == PullGroupGeometry::Dihedral)
794 if (pcrd->init < -180 || pcrd->init > 180)
797 "The initial pull reference angle (%g) is outside of the allowed range "
798 "[-180, 180] degrees.",
804 fprintf(stderr, " %10.3f %s\n", pcrd->init, pull_coordinate_units(*pcrd));