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37 * Implements gmx::PositionCalculationCollection and functions in poscalc.h.
40 * There is probably some room for optimization in the calculation of
41 * positions with bases.
42 * In particular, the current implementation may do a lot of unnecessary
44 * The interface would need to be changed to make it possible to use the
45 * same output positions for several calculations.
48 * The current algorithm for setting up base calculations could be improved
49 * in cases when there are calculations that cannot use a common base but
50 * still overlap partially (e.g., with three calculations A, B, and C
51 * such that A could use both B and C as a base, but B and C cannot use the
53 * Setting up the bases in an optimal manner in every possible situation can
54 * be quite difficult unless several bases are allowed for one calculation,
55 * but better heuristics could probably be implemented.
56 * For best results, the setup should probably be postponed (at least
57 * partially) to gmx_ana_poscalc_init_eval().
59 * \author Teemu Murtola <teemu.murtola@gmail.com>
60 * \ingroup module_selection
71 #include "gromacs/math/vec.h"
72 #include "gromacs/selection/indexutil.h"
73 #include "gromacs/trajectory/trajectoryframe.h"
74 #include "gromacs/utility/arrayref.h"
75 #include "gromacs/utility/exceptions.h"
76 #include "gromacs/utility/gmxassert.h"
77 #include "gromacs/utility/smalloc.h"
79 #include "centerofmass.h"
86 * Private implementation class for PositionCalculationCollection.
88 * \ingroup module_selection
90 class PositionCalculationCollection::Impl
97 * Inserts a position calculation structure into its collection.
99 * \param pc Data structure to insert.
100 * \param before Data structure before which to insert
101 * (NULL = insert at end).
103 * Inserts \p pc to its collection before \p before.
104 * If \p before is NULL, \p pc is appended to the list.
106 void insertCalculation(gmx_ana_poscalc_t* pc, gmx_ana_poscalc_t* before);
108 * Removes a position calculation structure from its collection.
110 * \param pc Data structure to remove.
112 * Removes \p pc from its collection.
114 void removeCalculation(gmx_ana_poscalc_t* pc);
116 /*! \copydoc PositionCalculationCollection::createCalculation()
118 * This method contains the actual implementation of the similarly
119 * named method in the parent class.
121 gmx_ana_poscalc_t* createCalculation(e_poscalc_t type, int flags);
124 * Maps given topology indices into frame indices.
126 * Only one position calculation at a time needs to access this (and
127 * there are also other thread-unsafe constructs here), so a temporary
128 * array is used to avoid repeated memory allocation.
130 ArrayRef<const int> getFrameIndices(int size, int index[])
132 if (mapToFrameAtoms_.empty())
134 return constArrayRefFromArray(index, size);
136 tmpFrameAtoms_.resize(size);
137 for (int i = 0; i < size; ++i)
139 const int ii = index[i];
140 GMX_ASSERT(ii >= 0 && ii <= ssize(mapToFrameAtoms_) && mapToFrameAtoms_[ii] != -1,
141 "Invalid input atom index");
142 tmpFrameAtoms_[i] = mapToFrameAtoms_[ii];
144 return tmpFrameAtoms_;
150 * Can be NULL if none of the calculations require topology data or if
151 * setTopology() has not been called.
153 const gmx_mtop_t* top_;
154 //! Pointer to the first data structure.
155 gmx_ana_poscalc_t* first_;
156 //! Pointer to the last data structure.
157 gmx_ana_poscalc_t* last_;
158 //! Whether the collection has been initialized for evaluation.
160 //! Mapping from topology atoms to frame atoms (one index for each topology atom).
161 std::vector<int> mapToFrameAtoms_;
162 //! Working array for updating positions.
163 std::vector<int> tmpFrameAtoms_;
169 * Data structure for position calculation.
171 struct gmx_ana_poscalc_t
174 * Type of calculation.
176 * This field may differ from the type requested by the user, because
177 * it is changed internally to the most effective calculation.
178 * For example, if the user requests a COM calculation for residues
179 * consisting of single atoms, it is simply set to POS_ATOM.
180 * To provide a consistent interface to the user, the field \p itype
181 * should be used when information should be given out.
185 * Flags for calculation options.
187 * See \ref poscalc_flags "documentation of the flags".
192 * Type for the created indices.
194 * This field always agrees with the type that the user requested, but
195 * may differ from \p type.
199 * Block data for the calculation.
203 * Mapping from the blocks to the blocks of \p sbase.
205 * If \p sbase is NULL, this field is also.
209 * Maximum evaluation group.
211 gmx_ana_index_t gmax;
213 /** Position storage for calculations that are used as a base. */
216 /** true if the positions have been evaluated for the current frame. */
219 * Base position data for this calculation.
221 * If not NULL, the centers required by this calculation have
222 * already been calculated in \p sbase.
223 * The structure pointed by \p sbase is always a static calculation.
225 gmx_ana_poscalc_t* sbase;
226 /** Next structure in the linked list of calculations. */
227 gmx_ana_poscalc_t* next;
228 /** Previous structure in the linked list of calculations. */
229 gmx_ana_poscalc_t* prev;
230 /** Number of references to this structure. */
232 /** Collection this calculation belongs to. */
233 gmx::PositionCalculationCollection::Impl* coll;
236 const char* const gmx::PositionCalculationCollection::typeEnumValues[] = {
237 "atom", "res_com", "res_cog", "mol_com", "mol_cog",
238 "whole_res_com", "whole_res_cog", "whole_mol_com", "whole_mol_cog", "part_res_com",
239 "part_res_cog", "part_mol_com", "part_mol_cog", "dyn_res_com", "dyn_res_cog",
240 "dyn_mol_com", "dyn_mol_cog", nullptr,
244 * Returns the partition type for a given position type.
246 * \param [in] type \c e_poscalc_t value to convert.
247 * \returns Corresponding \c e_indet_t.
249 static e_index_t index_type_for_poscalc(e_poscalc_t type)
253 case POS_ATOM: return INDEX_ATOM;
254 case POS_RES: return INDEX_RES;
255 case POS_MOL: return INDEX_MOL;
256 case POS_ALL: return INDEX_ALL;
257 case POS_ALL_PBC: return INDEX_ALL;
259 return INDEX_UNKNOWN;
268 //! Helper function for determining required topology information.
269 PositionCalculationCollection::RequiredTopologyInfo requiredTopologyInfo(e_poscalc_t type, int flags)
271 if (type != POS_ATOM)
273 if ((flags & POS_MASS) || (flags & POS_FORCES))
275 return PositionCalculationCollection::RequiredTopologyInfo::TopologyAndMasses;
277 if (type == POS_RES || type == POS_MOL)
279 return PositionCalculationCollection::RequiredTopologyInfo::Topology;
282 return PositionCalculationCollection::RequiredTopologyInfo::None;
288 void PositionCalculationCollection::typeFromEnum(const char* post, e_poscalc_t* type, int* flags)
293 *flags &= ~(POS_MASS | POS_COMPLMAX | POS_COMPLWHOLE);
297 /* Process the prefix */
298 const char* ptr = post;
301 *flags &= ~POS_COMPLMAX;
302 *flags |= POS_COMPLWHOLE;
305 else if (post[0] == 'p')
307 *flags &= ~POS_COMPLWHOLE;
308 *flags |= POS_COMPLMAX;
311 else if (post[0] == 'd')
313 *flags &= ~(POS_COMPLMAX | POS_COMPLWHOLE);
321 else if (ptr[0] == 'm')
327 GMX_THROW(InternalError("Unknown position calculation type"));
331 GMX_THROW(InternalError("Unknown position calculation type"));
337 else if (ptr[6] == 'g')
343 GMX_THROW(InternalError("Unknown position calculation type"));
348 PositionCalculationCollection::RequiredTopologyInfo
349 PositionCalculationCollection::requiredTopologyInfoForType(const char* post, bool forces)
352 int flags = (forces ? POS_FORCES : 0);
353 PositionCalculationCollection::typeFromEnum(post, &type, &flags);
354 return requiredTopologyInfo(type, flags);
357 /********************************************************************
358 * PositionCalculationCollection::Impl
361 PositionCalculationCollection::Impl::Impl() :
369 PositionCalculationCollection::Impl::~Impl()
371 // Loop backwards, because there can be internal references in that are
372 // correctly handled by this direction.
373 while (last_ != nullptr)
375 GMX_ASSERT(last_->refcount == 1, "Dangling references to position calculations");
376 gmx_ana_poscalc_free(last_);
380 void PositionCalculationCollection::Impl::insertCalculation(gmx_ana_poscalc_t* pc, gmx_ana_poscalc_t* before)
382 GMX_RELEASE_ASSERT(pc->coll == this, "Inconsistent collections");
383 if (before == nullptr)
387 if (last_ != nullptr)
395 pc->prev = before->prev;
399 before->prev->next = pc;
403 if (pc->prev == nullptr)
409 void PositionCalculationCollection::Impl::removeCalculation(gmx_ana_poscalc_t* pc)
411 GMX_RELEASE_ASSERT(pc->coll == this, "Inconsistent collections");
412 if (pc->prev != nullptr)
414 pc->prev->next = pc->next;
416 else if (pc == first_)
420 if (pc->next != nullptr)
422 pc->next->prev = pc->prev;
424 else if (pc == last_)
428 pc->prev = pc->next = nullptr;
431 gmx_ana_poscalc_t* PositionCalculationCollection::Impl::createCalculation(e_poscalc_t type, int flags)
433 gmx_ana_poscalc_t* pc;
437 pc->itype = index_type_for_poscalc(type);
438 gmx_ana_poscalc_set_flags(pc, flags);
441 insertCalculation(pc, nullptr);
446 /********************************************************************
447 * PositionCalculationCollection
450 PositionCalculationCollection::PositionCalculationCollection() : impl_(new Impl) {}
452 PositionCalculationCollection::~PositionCalculationCollection() {}
454 void PositionCalculationCollection::setTopology(const gmx_mtop_t* top)
459 void PositionCalculationCollection::printTree(FILE* fp) const
461 gmx_ana_poscalc_t* pc;
464 fprintf(fp, "Position calculations:\n");
469 fprintf(fp, "%2d ", i);
472 case POS_ATOM: fprintf(fp, "ATOM"); break;
473 case POS_RES: fprintf(fp, "RES"); break;
474 case POS_MOL: fprintf(fp, "MOL"); break;
475 case POS_ALL: fprintf(fp, "ALL"); break;
476 case POS_ALL_PBC: fprintf(fp, "ALL_PBC"); break;
478 if (pc->itype != index_type_for_poscalc(pc->type))
483 case INDEX_UNKNOWN: fprintf(fp, "???"); break;
484 case INDEX_ATOM: fprintf(fp, "ATOM"); break;
485 case INDEX_RES: fprintf(fp, "RES"); break;
486 case INDEX_MOL: fprintf(fp, "MOL"); break;
487 case INDEX_ALL: fprintf(fp, "ALL"); break;
491 fprintf(fp, " flg=");
492 if (pc->flags & POS_MASS)
496 if (pc->flags & POS_DYNAMIC)
500 if (pc->flags & POS_MASKONLY)
504 if (pc->flags & POS_COMPLMAX)
508 if (pc->flags & POS_COMPLWHOLE)
516 fprintf(fp, " nr=%d nra=%d", pc->b.nr, pc->b.nra);
517 fprintf(fp, " refc=%d", pc->refcount);
519 if (pc->gmax.nalloc_index > 0)
521 fprintf(fp, " Group: ");
522 if (pc->gmax.isize > 20)
524 fprintf(fp, " %d atoms", pc->gmax.isize);
528 for (j = 0; j < pc->gmax.isize; ++j)
530 fprintf(fp, " %d", pc->gmax.index[j] + 1);
535 if (pc->b.nalloc_a > 0)
537 fprintf(fp, " Atoms: ");
540 fprintf(fp, " %d atoms", pc->b.nra);
544 for (j = 0; j < pc->b.nra; ++j)
546 fprintf(fp, " %d", pc->b.a[j] + 1);
551 if (pc->b.nalloc_index > 0)
553 fprintf(fp, " Blocks:");
556 fprintf(fp, " %d pcs", pc->b.nr);
560 for (j = 0; j <= pc->b.nr; ++j)
562 fprintf(fp, " %d", pc->b.index[j]);
569 gmx_ana_poscalc_t* base;
571 fprintf(fp, " Base: ");
573 base = impl_->first_;
574 while (base && base != pc->sbase)
579 fprintf(fp, "%d", j);
580 if (pc->baseid && pc->b.nr <= 20)
583 for (j = 0; j < pc->b.nr; ++j)
585 fprintf(fp, " %d", pc->baseid[j] + 1);
595 gmx_ana_poscalc_t* PositionCalculationCollection::createCalculation(e_poscalc_t type, int flags)
597 return impl_->createCalculation(type, flags);
600 gmx_ana_poscalc_t* PositionCalculationCollection::createCalculationFromEnum(const char* post, int flags)
604 typeFromEnum(post, &type, &cflags);
605 return impl_->createCalculation(type, cflags);
608 void PositionCalculationCollection::getRequiredAtoms(gmx_ana_index_t* out) const
610 gmx_ana_poscalc_t* pc = impl_->first_;
613 // Calculations with a base just copy positions from the base, so
614 // those do not need to be considered in the check.
618 gmx_ana_index_set(&g, pc->b.nra, pc->b.a, 0);
619 gmx_ana_index_union_unsorted(out, out, &g);
625 void PositionCalculationCollection::initEvaluation()
631 gmx_ana_poscalc_t* pc = impl_->first_;
634 /* Initialize position storage for base calculations */
637 gmx_ana_poscalc_init_pos(pc, pc->p);
639 /* Construct the mapping of the base positions */
644 snew(pc->baseid, pc->b.nr);
645 for (bi = bj = 0; bi < pc->b.nr; ++bi, ++bj)
647 while (pc->sbase->b.a[pc->sbase->b.index[bj]] != pc->b.a[pc->b.index[bi]])
654 /* Free the block data for dynamic calculations */
655 if (pc->flags & POS_DYNAMIC)
657 if (pc->b.nalloc_index > 0)
660 pc->b.nalloc_index = 0;
662 if (pc->b.nalloc_a > 0)
670 impl_->bInit_ = true;
673 void PositionCalculationCollection::initFrame(const t_trxframe* fr)
679 /* Clear the evaluation flags */
680 gmx_ana_poscalc_t* pc = impl_->first_;
686 if (fr->bIndex && fr->natoms > 0)
688 const int highestAtom = *std::max_element(fr->index, fr->index + fr->natoms);
689 impl_->mapToFrameAtoms_.resize(highestAtom + 1);
690 std::fill(impl_->mapToFrameAtoms_.begin(), impl_->mapToFrameAtoms_.end(), -1);
691 for (int i = 0; i < fr->natoms; ++i)
693 impl_->mapToFrameAtoms_[fr->index[i]] = i;
698 impl_->mapToFrameAtoms_.clear();
705 * Initializes position calculation using the maximum possible input index.
707 * \param[in,out] pc Position calculation data structure.
708 * \param[in] g Maximum index group for the calculation.
709 * \param[in] bBase Whether \p pc will be used as a base or not.
711 * \p bBase affects on how the \p pc->gmax field is initialized.
713 static void set_poscalc_maxindex(gmx_ana_poscalc_t* pc, gmx_ana_index_t* g, bool bBase)
715 const gmx_mtop_t* top = pc->coll->top_;
716 gmx_ana_index_make_block(&pc->b, top, g, pc->itype, (pc->flags & POS_COMPLWHOLE) != 0);
717 /* Set the type to POS_ATOM if the calculation in fact is such. */
718 if (pc->b.nr == pc->b.nra)
721 pc->flags &= ~(POS_MASS | POS_COMPLMAX | POS_COMPLWHOLE);
723 /* Set the POS_COMPLWHOLE flag if the calculation in fact always uses
724 * complete residues and molecules. */
725 if (!(pc->flags & POS_COMPLWHOLE) && (!(pc->flags & POS_DYNAMIC) || (pc->flags & POS_COMPLMAX))
726 && (pc->type == POS_RES || pc->type == POS_MOL)
727 && gmx_ana_index_has_complete_elems(g, pc->itype, top))
729 pc->flags &= ~POS_COMPLMAX;
730 pc->flags |= POS_COMPLWHOLE;
732 /* Setup the gmax field */
733 if ((pc->flags & POS_COMPLWHOLE) && !bBase && pc->b.nra > g->isize)
735 gmx_ana_index_copy(&pc->gmax, g, true);
739 gmx_ana_index_set(&pc->gmax, pc->b.nra, pc->b.a, 0);
744 * Checks whether a position calculation should use a base at all.
746 * \param[in] pc Position calculation data to check.
747 * \returns true if \p pc can use a base and gets some benefit out of it,
750 static bool can_use_base(gmx_ana_poscalc_t* pc)
752 /* For atoms, it should be faster to do a simple copy, so don't use a
754 if (pc->type == POS_ATOM)
758 /* For dynamic selections that do not use completion, it is not possible
760 if ((pc->type == POS_RES || pc->type == POS_MOL) && (pc->flags & POS_DYNAMIC)
761 && !(pc->flags & (POS_COMPLMAX | POS_COMPLWHOLE)))
765 /* Dynamic calculations for a single position cannot use a base. */
766 if ((pc->type == POS_ALL || pc->type == POS_ALL_PBC) && (pc->flags & POS_DYNAMIC))
774 * Checks whether two position calculations should use a common base.
776 * \param[in] pc1 Calculation 1 to check for.
777 * \param[in] pc2 Calculation 2 to check for.
778 * \param[in] g1 Index group structure that contains the atoms from
780 * \param[in,out] g Working space, should have enough allocated memory to
781 * contain the intersection of the atoms in \p pc1 and \p pc2.
782 * \returns true if the two calculations should be merged to use a common
783 * base, false otherwise.
785 static bool should_merge(gmx_ana_poscalc_t* pc1, gmx_ana_poscalc_t* pc2, gmx_ana_index_t* g1, gmx_ana_index_t* g)
789 /* Do not merge calculations with different mass weighting. */
790 if ((pc1->flags & POS_MASS) != (pc2->flags & POS_MASS))
794 /* Avoid messing up complete calculations. */
795 if ((pc1->flags & POS_COMPLWHOLE) != (pc2->flags & POS_COMPLWHOLE))
799 /* Find the overlap between the calculations. */
800 gmx_ana_index_set(&g2, pc2->b.nra, pc2->b.a, 0);
801 gmx_ana_index_intersection(g, g1, &g2);
802 /* Do not merge if there is no overlap. */
807 /* Full completion calculations always match if the type is correct. */
808 if ((pc1->flags & POS_COMPLWHOLE) && (pc2->flags & POS_COMPLWHOLE) && pc1->type == pc2->type)
812 /* The calculations also match if the intersection consists of full
814 if (gmx_ana_index_has_full_ablocks(g, &pc1->b) && gmx_ana_index_has_full_ablocks(g, &pc2->b))
822 * Creates a static base for position calculation.
824 * \param pc Data structure to copy.
825 * \returns Pointer to a newly allocated base for \p pc.
827 * Creates and returns a deep copy of \p pc, but clears the
828 * \ref POS_DYNAMIC and \ref POS_MASKONLY flags.
829 * The newly created structure is set as the base (\c gmx_ana_poscalc_t::sbase)
830 * of \p pc and inserted in the collection before \p pc.
832 static gmx_ana_poscalc_t* create_simple_base(gmx_ana_poscalc_t* pc)
834 gmx_ana_poscalc_t* base;
837 flags = pc->flags & ~(POS_DYNAMIC | POS_MASKONLY);
838 base = pc->coll->createCalculation(pc->type, flags);
839 set_poscalc_maxindex(base, &pc->gmax, true);
841 base->p = new gmx_ana_pos_t();
844 pc->coll->removeCalculation(base);
845 pc->coll->insertCalculation(base, pc);
851 * Merges a calculation into another calculation such that the new calculation
852 * can be used as a base.
854 * \param[in,out] base Base calculation to merge to.
855 * \param[in,out] pc Position calculation to merge to \p base.
857 * After the call, \p base can be used as a base for \p pc (or any calculation
858 * that used it as a base).
859 * It is assumed that any overlap between \p base and \p pc is in complete
860 * blocks, i.e., that the merge is possible.
862 static void merge_to_base(gmx_ana_poscalc_t* base, gmx_ana_poscalc_t* pc)
864 gmx_ana_index_t gp, gb, g;
868 base->flags |= pc->flags & (POS_VELOCITIES | POS_FORCES);
869 gmx_ana_index_set(&gp, pc->b.nra, pc->b.a, 0);
870 gmx_ana_index_set(&gb, base->b.nra, base->b.a, 0);
871 isize = gmx_ana_index_difference_size(&gp, &gb);
874 gmx_ana_index_clear(&g);
875 gmx_ana_index_reserve(&g, base->b.nra + isize);
876 /* Find the new blocks */
877 gmx_ana_index_difference(&g, &gp, &gb);
878 /* Count the blocks in g */
882 while (pc->b.a[pc->b.index[bi]] != g.index[i])
886 i += pc->b.index[bi + 1] - pc->b.index[bi];
890 /* Merge the atoms into a temporary structure */
891 gmx_ana_index_merge(&g, &gb, &g);
892 /* Merge the blocks */
893 srenew(base->b.index, base->b.nr + bnr + 1);
897 bo = base->b.nr + bnr - 1;
898 base->b.index[bo + 1] = i + 1;
901 if (bi < 0 || base->b.a[base->b.index[bi + 1] - 1] != g.index[i])
903 i -= pc->b.index[bj + 1] - pc->b.index[bj];
908 if (bj >= 0 && pc->b.a[pc->b.index[bj + 1] - 1] == g.index[i])
912 i -= base->b.index[bi + 1] - base->b.index[bi];
915 base->b.index[bo] = i + 1;
919 base->b.nalloc_index += bnr;
921 base->b.nra = g.isize;
923 base->b.nalloc_a = g.isize;
924 /* Refresh the gmax field */
925 gmx_ana_index_set(&base->gmax, base->b.nra, base->b.a, 0);
930 * Merges two bases into one.
932 * \param[in,out] tbase Base calculation to merge to.
933 * \param[in] mbase Base calculation to merge to \p tbase.
935 * After the call, \p mbase has been freed and \p tbase is used as the base
936 * for all calculations that previously had \p mbase as their base.
937 * It is assumed that any overlap between \p tbase and \p mbase is in complete
938 * blocks, i.e., that the merge is possible.
940 static void merge_bases(gmx_ana_poscalc_t* tbase, gmx_ana_poscalc_t* mbase)
942 gmx_ana_poscalc_t* pc;
944 merge_to_base(tbase, mbase);
945 mbase->coll->removeCalculation(mbase);
946 /* Set tbase as the base for all calculations that had mbase */
947 pc = tbase->coll->first_;
950 if (pc->sbase == mbase)
959 gmx_ana_poscalc_free(mbase);
963 * Setups the static base calculation for a position calculation.
965 * \param[in,out] pc Position calculation to setup the base for.
967 static void setup_base(gmx_ana_poscalc_t* pc)
969 gmx_ana_poscalc_t *base, *pbase, *next;
970 gmx_ana_index_t gp, g;
972 /* Exit immediately if pc should not have a base. */
973 if (!can_use_base(pc))
978 gmx_ana_index_set(&gp, pc->b.nra, pc->b.a, 0);
979 gmx_ana_index_clear(&g);
980 gmx_ana_index_reserve(&g, pc->b.nra);
982 base = pc->coll->first_;
985 /* Save the next calculation so that we can safely delete base */
987 /* Skip pc, calculations that already have a base (we should match the
988 * base instead), as well as calculations that should not have a base.
989 * If the above conditions are met, check whether we should do a
992 if (base != pc && !base->sbase && can_use_base(base) && should_merge(pbase, base, &gp, &g))
994 /* Check whether this is the first base found */
997 /* Create a real base if one is not present */
1000 pbase = create_simple_base(base);
1006 /* Make it a base for pc as well */
1007 merge_to_base(pbase, pc);
1011 else /* This was not the first base */
1015 /* If it is not a real base, just make the new base as
1016 * the base for it as well. */
1017 merge_to_base(pbase, base);
1018 base->sbase = pbase;
1023 /* If base is a real base, merge it with the new base
1025 merge_bases(pbase, base);
1028 gmx_ana_index_set(&gp, pbase->b.nra, pbase->b.a, 0);
1029 gmx_ana_index_reserve(&g, pc->b.nra);
1031 /* Proceed to the next unchecked calculation */
1035 gmx_ana_index_deinit(&g);
1037 /* If no base was found, create one if one is required */
1038 if (!pc->sbase && (pc->flags & POS_DYNAMIC) && (pc->flags & (POS_COMPLMAX | POS_COMPLWHOLE)))
1040 create_simple_base(pc);
1045 * \param[in,out] pc Position calculation data structure.
1046 * \param[in] flags New flags.
1048 * \p flags are added to the old flags.
1049 * If calculation type is \ref POS_ATOM, \ref POS_MASS is automatically
1051 * If both \ref POS_DYNAMIC and \ref POS_MASKONLY are provided,
1052 * \ref POS_DYNAMIC is cleared.
1053 * If calculation type is not \ref POS_RES or \ref POS_MOL,
1054 * \ref POS_COMPLMAX and \ref POS_COMPLWHOLE are automatically cleared.
1056 void gmx_ana_poscalc_set_flags(gmx_ana_poscalc_t* pc, int flags)
1058 if (pc->type == POS_ATOM)
1062 if (flags & POS_MASKONLY)
1064 flags &= ~POS_DYNAMIC;
1066 if (pc->type != POS_RES && pc->type != POS_MOL)
1068 flags &= ~(POS_COMPLMAX | POS_COMPLWHOLE);
1074 * \param[in,out] pc Position calculation data structure.
1075 * \param[in] g Maximum index group for the calculation.
1077 * Subsequent calls to gmx_ana_poscalc_update() should use only subsets of
1078 * \p g for evaluation.
1080 * The topology should have been set for the collection of which \p pc is
1083 void gmx_ana_poscalc_set_maxindex(gmx_ana_poscalc_t* pc, gmx_ana_index_t* g)
1085 set_poscalc_maxindex(pc, g, false);
1090 * \param[in] pc Position calculation data structure.
1091 * \param[out] p Output positions.
1093 * Calls to gmx_ana_poscalc_update() using \p pc should use only positions
1094 * initialized with this function.
1095 * The \c p->g pointer is initialized to point to an internal group that
1096 * contains the maximum index group set with gmx_ana_poscalc_set_maxindex().
1098 void gmx_ana_poscalc_init_pos(gmx_ana_poscalc_t* pc, gmx_ana_pos_t* p)
1100 gmx_ana_indexmap_init(&p->m, &pc->gmax, pc->coll->top_, pc->itype);
1101 /* Only do the static optimization when there is no completion */
1102 if (!(pc->flags & POS_DYNAMIC) && pc->b.nra == pc->gmax.isize)
1104 gmx_ana_indexmap_set_static(&p->m, &pc->b);
1106 gmx_ana_pos_reserve(p, p->m.mapb.nr, -1);
1107 if (pc->flags & POS_VELOCITIES)
1109 gmx_ana_pos_reserve_velocities(p);
1111 if (pc->flags & POS_FORCES)
1113 gmx_ana_pos_reserve_forces(p);
1118 * \param pc Position calculation data to be freed.
1120 * The \p pc pointer is invalid after the call.
1122 void gmx_ana_poscalc_free(gmx_ana_poscalc_t* pc)
1130 if (pc->refcount > 0)
1135 pc->coll->removeCalculation(pc);
1136 if (pc->b.nalloc_index > 0)
1140 if (pc->b.nalloc_a > 0)
1144 if (pc->flags & POS_COMPLWHOLE)
1146 gmx_ana_index_deinit(&pc->gmax);
1151 gmx_ana_poscalc_free(pc->sbase);
1157 gmx::PositionCalculationCollection::RequiredTopologyInfo gmx_ana_poscalc_required_topology_info(gmx_ana_poscalc_t* pc)
1159 return gmx::requiredTopologyInfo(pc->type, pc->flags);
1163 * \param[in] pc Position calculation data.
1164 * \param[in,out] p Output positions, initialized previously with
1165 * gmx_ana_poscalc_init_pos() using \p pc.
1166 * \param[in] g Index group to use for the update.
1167 * \param[in] fr Current frame.
1168 * \param[in] pbc PBC data, or NULL if no PBC should be used.
1170 * gmx_ana_poscalc_init_frame() should be called for each frame before calling
1173 void gmx_ana_poscalc_update(gmx_ana_poscalc_t* pc,
1181 if (pc->bEval && !(pc->flags & POS_MASKONLY))
1187 gmx_ana_poscalc_update(pc->sbase, nullptr, nullptr, fr, pbc);
1198 /* Update the index map */
1199 if (pc->flags & POS_DYNAMIC)
1201 gmx_ana_indexmap_update(&p->m, g, false);
1203 else if (pc->flags & POS_MASKONLY)
1205 gmx_ana_indexmap_update(&p->m, g, true);
1211 if (!(pc->flags & POS_DYNAMIC))
1216 /* Evaluate the positions */
1219 /* TODO: It might be faster to evaluate the positions within this
1220 * loop instead of in the beginning. */
1221 if (pc->flags & POS_DYNAMIC)
1223 for (bi = 0; bi < p->count(); ++bi)
1225 bj = pc->baseid[p->m.refid[bi]];
1226 copy_rvec(pc->sbase->p->x[bj], p->x[bi]);
1230 for (bi = 0; bi < p->count(); ++bi)
1232 bj = pc->baseid[p->m.refid[bi]];
1233 copy_rvec(pc->sbase->p->v[bj], p->v[bi]);
1238 for (bi = 0; bi < p->count(); ++bi)
1240 bj = pc->baseid[p->m.refid[bi]];
1241 copy_rvec(pc->sbase->p->f[bj], p->f[bi]);
1247 for (bi = 0; bi < p->count(); ++bi)
1249 bj = pc->baseid[bi];
1250 copy_rvec(pc->sbase->p->x[bj], p->x[bi]);
1254 for (bi = 0; bi < p->count(); ++bi)
1256 bj = pc->baseid[bi];
1257 copy_rvec(pc->sbase->p->v[bj], p->v[bi]);
1262 for (bi = 0; bi < p->count(); ++bi)
1264 bj = pc->baseid[bi];
1265 copy_rvec(pc->sbase->p->f[bj], p->f[bi]);
1270 else /* pc->sbase is NULL */
1272 if (pc->flags & POS_DYNAMIC)
1274 pc->b.nr = p->m.mapb.nr;
1275 pc->b.index = p->m.mapb.index;
1276 pc->b.nra = g->isize;
1279 if (p->v && !fr->bV)
1281 for (i = 0; i < pc->b.nra; ++i)
1283 clear_rvec(p->v[i]);
1286 if (p->f && !fr->bF)
1288 for (i = 0; i < pc->b.nra; ++i)
1290 clear_rvec(p->f[i]);
1293 gmx::ArrayRef<const int> index = pc->coll->getFrameIndices(pc->b.nra, pc->b.a);
1294 const gmx_mtop_t* top = pc->coll->top_;
1295 const bool bMass = (pc->flags & POS_MASS) != 0;
1299 for (i = 0; i < pc->b.nra; ++i)
1301 copy_rvec(fr->x[index[i]], p->x[i]);
1305 for (i = 0; i < pc->b.nra; ++i)
1307 copy_rvec(fr->v[index[i]], p->v[i]);
1312 for (i = 0; i < pc->b.nra; ++i)
1314 copy_rvec(fr->f[index[i]], p->f[i]);
1319 gmx_calc_comg(top, fr->x, index.size(), index.data(), bMass, p->x[0]);
1322 gmx_calc_comg(top, fr->v, index.size(), index.data(), bMass, p->v[0]);
1326 gmx_calc_comg_f(top, fr->f, index.size(), index.data(), bMass, p->f[0]);
1330 gmx_calc_comg_pbc(top, fr->x, pbc, index.size(), index.data(), bMass, p->x[0]);
1333 gmx_calc_comg(top, fr->v, index.size(), index.data(), bMass, p->v[0]);
1337 gmx_calc_comg_f(top, fr->f, index.size(), index.data(), bMass, p->f[0]);
1341 // TODO: It would probably be better to do this without the type casts.
1342 gmx_calc_comg_block(top, fr->x, reinterpret_cast<t_block*>(&pc->b), index.data(),
1346 gmx_calc_comg_block(top, fr->v, reinterpret_cast<t_block*>(&pc->b),
1347 index.data(), bMass, p->v);
1351 gmx_calc_comg_f_block(top, fr->f, reinterpret_cast<t_block*>(&pc->b),
1352 index.data(), bMass, p->f);