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39 #include "mtop_util.h"
47 #include "gromacs/math/vectypes.h"
48 #include "gromacs/topology/atoms.h"
49 #include "gromacs/topology/block.h"
50 #include "gromacs/topology/exclusionblocks.h"
51 #include "gromacs/topology/idef.h"
52 #include "gromacs/topology/ifunc.h"
53 #include "gromacs/topology/topology.h"
54 #include "gromacs/topology/topsort.h"
55 #include "gromacs/utility/arrayref.h"
56 #include "gromacs/utility/fatalerror.h"
57 #include "gromacs/utility/real.h"
58 #include "gromacs/utility/smalloc.h"
60 static int gmx_mtop_maxresnr(const gmx_mtop_t* mtop, int maxres_renum)
64 for (const gmx_moltype_t& moltype : mtop->moltype)
66 const t_atoms& atoms = moltype.atoms;
67 if (atoms.nres > maxres_renum)
69 for (int r = 0; r < atoms.nres; r++)
71 if (atoms.resinfo[r].nr > maxresnr)
73 maxresnr = atoms.resinfo[r].nr;
82 static void buildMolblockIndices(gmx_mtop_t* mtop)
84 mtop->moleculeBlockIndices.resize(mtop->molblock.size());
88 int residueNumberStart = mtop->maxresnr + 1;
89 int moleculeIndexStart = 0;
90 for (size_t mb = 0; mb < mtop->molblock.size(); mb++)
92 const gmx_molblock_t& molb = mtop->molblock[mb];
93 MoleculeBlockIndices& indices = mtop->moleculeBlockIndices[mb];
94 const int numResPerMol = mtop->moltype[molb.type].atoms.nres;
96 indices.numAtomsPerMolecule = mtop->moltype[molb.type].atoms.nr;
97 indices.globalAtomStart = atomIndex;
98 indices.globalResidueStart = residueIndex;
99 atomIndex += molb.nmol * indices.numAtomsPerMolecule;
100 residueIndex += molb.nmol * numResPerMol;
101 indices.globalAtomEnd = atomIndex;
102 indices.residueNumberStart = residueNumberStart;
103 if (numResPerMol <= mtop->maxres_renum)
105 residueNumberStart += molb.nmol * numResPerMol;
107 indices.moleculeIndexStart = moleculeIndexStart;
108 moleculeIndexStart += molb.nmol;
112 void gmx_mtop_finalize(gmx_mtop_t* mtop)
116 if (mtop->molblock.size() == 1 && mtop->molblock[0].nmol == 1)
118 /* We have a single molecule only, no renumbering needed.
119 * This case also covers an mtop converted from pdb/gro/... input,
120 * so we retain the original residue numbering.
122 mtop->maxres_renum = 0;
126 /* We only renumber single residue molecules. Their intra-molecular
127 * residue numbering is anyhow irrelevant.
129 mtop->maxres_renum = 1;
132 env = getenv("GMX_MAXRESRENUM");
135 sscanf(env, "%d", &mtop->maxres_renum);
137 if (mtop->maxres_renum == -1)
139 /* -1 signals renumber residues in all molecules */
140 mtop->maxres_renum = INT_MAX;
143 mtop->maxresnr = gmx_mtop_maxresnr(mtop, mtop->maxres_renum);
145 buildMolblockIndices(mtop);
148 void gmx_mtop_count_atomtypes(const gmx_mtop_t* mtop, int state, int typecount[])
150 for (int i = 0; i < mtop->ffparams.atnr; ++i)
154 for (const gmx_molblock_t& molb : mtop->molblock)
156 const t_atoms& atoms = mtop->moltype[molb.type].atoms;
157 for (int i = 0; i < atoms.nr; ++i)
162 tpi = atoms.atom[i].type;
166 tpi = atoms.atom[i].typeB;
168 typecount[tpi] += molb.nmol;
173 int gmx_mtop_num_molecules(const gmx_mtop_t& mtop)
175 int numMolecules = 0;
176 for (const gmx_molblock_t& molb : mtop.molblock)
178 numMolecules += molb.nmol;
183 int gmx_mtop_nres(const gmx_mtop_t* mtop)
186 for (const gmx_molblock_t& molb : mtop->molblock)
188 nres += molb.nmol * mtop->moltype[molb.type].atoms.nres;
193 AtomIterator::AtomIterator(const gmx_mtop_t& mtop, int globalAtomNumber) :
196 atoms_(&mtop.moltype[mtop.molblock[0].type].atoms),
198 highestResidueNumber_(mtop.maxresnr),
200 globalAtomNumber_(globalAtomNumber)
202 GMX_ASSERT(globalAtomNumber == 0 || globalAtomNumber == mtop.natoms,
203 "Starting at other atoms not implemented yet");
206 AtomIterator& AtomIterator::operator++()
211 if (localAtomNumber_ >= atoms_->nr)
213 if (atoms_->nres <= mtop_->maxresnr)
215 /* Single residue molecule, increase the count with one */
216 highestResidueNumber_ += atoms_->nres;
219 localAtomNumber_ = 0;
220 if (currentMolecule_ >= mtop_->molblock[mblock_].nmol)
223 if (mblock_ >= mtop_->molblock.size())
227 atoms_ = &mtop_->moltype[mtop_->molblock[mblock_].type].atoms;
228 currentMolecule_ = 0;
234 bool AtomIterator::operator==(const AtomIterator& o) const
236 return mtop_ == o.mtop_ && globalAtomNumber_ == o.globalAtomNumber_;
239 const t_atom& AtomProxy::atom() const
241 return it_->atoms_->atom[it_->localAtomNumber_];
244 int AtomProxy::globalAtomNumber() const
246 return it_->globalAtomNumber_;
249 const char* AtomProxy::atomName() const
251 return *(it_->atoms_->atomname[it_->localAtomNumber_]);
254 const char* AtomProxy::residueName() const
256 int residueIndexInMolecule = it_->atoms_->atom[it_->localAtomNumber_].resind;
257 return *(it_->atoms_->resinfo[residueIndexInMolecule].name);
260 int AtomProxy::residueNumber() const
262 int residueIndexInMolecule = it_->atoms_->atom[it_->localAtomNumber_].resind;
263 if (it_->atoms_->nres <= it_->mtop_->maxres_renum)
265 return it_->highestResidueNumber_ + 1 + residueIndexInMolecule;
269 return it_->atoms_->resinfo[residueIndexInMolecule].nr;
273 const gmx_moltype_t& AtomProxy::moleculeType() const
275 return it_->mtop_->moltype[it_->mtop_->molblock[it_->mblock_].type];
278 int AtomProxy::atomNumberInMol() const
280 return it_->localAtomNumber_;
283 typedef struct gmx_mtop_atomloop_block
285 const gmx_mtop_t* mtop;
287 const t_atoms* atoms;
289 } t_gmx_mtop_atomloop_block;
291 gmx_mtop_atomloop_block_t gmx_mtop_atomloop_block_init(const gmx_mtop_t* mtop)
293 struct gmx_mtop_atomloop_block* aloop;
299 aloop->atoms = &mtop->moltype[mtop->molblock[aloop->mblock].type].atoms;
300 aloop->at_local = -1;
305 static void gmx_mtop_atomloop_block_destroy(gmx_mtop_atomloop_block_t aloop)
310 gmx_bool gmx_mtop_atomloop_block_next(gmx_mtop_atomloop_block_t aloop, const t_atom** atom, int* nmol)
312 if (aloop == nullptr)
314 gmx_incons("gmx_mtop_atomloop_all_next called without calling gmx_mtop_atomloop_all_init");
319 if (aloop->at_local >= aloop->atoms->nr)
322 if (aloop->mblock >= aloop->mtop->molblock.size())
324 gmx_mtop_atomloop_block_destroy(aloop);
327 aloop->atoms = &aloop->mtop->moltype[aloop->mtop->molblock[aloop->mblock].type].atoms;
331 *atom = &aloop->atoms->atom[aloop->at_local];
332 *nmol = aloop->mtop->molblock[aloop->mblock].nmol;
337 typedef struct gmx_mtop_ilistloop
339 const gmx_mtop_t* mtop;
343 gmx_mtop_ilistloop_t gmx_mtop_ilistloop_init(const gmx_mtop_t* mtop)
345 struct gmx_mtop_ilistloop* iloop;
355 gmx_mtop_ilistloop_t gmx_mtop_ilistloop_init(const gmx_mtop_t& mtop)
357 return gmx_mtop_ilistloop_init(&mtop);
360 static void gmx_mtop_ilistloop_destroy(gmx_mtop_ilistloop_t iloop)
365 const InteractionLists* gmx_mtop_ilistloop_next(gmx_mtop_ilistloop_t iloop, int* nmol)
367 if (iloop == nullptr)
369 gmx_incons("gmx_mtop_ilistloop_next called without calling gmx_mtop_ilistloop_init");
373 if (iloop->mblock >= gmx::ssize(iloop->mtop->molblock))
375 if (iloop->mblock == gmx::ssize(iloop->mtop->molblock) && iloop->mtop->bIntermolecularInteractions)
378 return iloop->mtop->intermolecular_ilist.get();
381 gmx_mtop_ilistloop_destroy(iloop);
385 *nmol = iloop->mtop->molblock[iloop->mblock].nmol;
387 return &iloop->mtop->moltype[iloop->mtop->molblock[iloop->mblock].type].ilist;
389 typedef struct gmx_mtop_ilistloop_all
391 const gmx_mtop_t* mtop;
395 } t_gmx_mtop_ilist_all;
397 int gmx_mtop_ftype_count(const gmx_mtop_t* mtop, int ftype)
399 gmx_mtop_ilistloop_t iloop;
404 iloop = gmx_mtop_ilistloop_init(mtop);
405 while (const InteractionLists* il = gmx_mtop_ilistloop_next(iloop, &nmol))
407 n += nmol * (*il)[ftype].size() / (1 + NRAL(ftype));
410 if (mtop->bIntermolecularInteractions)
412 n += (*mtop->intermolecular_ilist)[ftype].size() / (1 + NRAL(ftype));
418 int gmx_mtop_ftype_count(const gmx_mtop_t& mtop, int ftype)
420 return gmx_mtop_ftype_count(&mtop, ftype);
423 int gmx_mtop_interaction_count(const gmx_mtop_t& mtop, const int unsigned if_flags)
427 gmx_mtop_ilistloop_t iloop = gmx_mtop_ilistloop_init(mtop);
429 while (const InteractionLists* il = gmx_mtop_ilistloop_next(iloop, &nmol))
431 for (int ftype = 0; ftype < F_NRE; ftype++)
433 if ((interaction_function[ftype].flags & if_flags) == if_flags)
435 n += nmol * (*il)[ftype].size() / (1 + NRAL(ftype));
440 if (mtop.bIntermolecularInteractions)
442 for (int ftype = 0; ftype < F_NRE; ftype++)
444 if ((interaction_function[ftype].flags & if_flags) == if_flags)
446 n += (*mtop.intermolecular_ilist)[ftype].size() / (1 + NRAL(ftype));
454 std::array<int, eptNR> gmx_mtop_particletype_count(const gmx_mtop_t& mtop)
456 std::array<int, eptNR> count = { { 0 } };
458 for (const auto& molblock : mtop.molblock)
460 const t_atoms& atoms = mtop.moltype[molblock.type].atoms;
461 for (int a = 0; a < atoms.nr; a++)
463 count[atoms.atom[a].ptype] += molblock.nmol;
470 static void atomcat(t_atoms* dest, const t_atoms* src, int copies, int maxres_renum, int* maxresnr)
474 int destnr = dest->nr;
478 dest->haveMass = src->haveMass;
479 dest->haveType = src->haveType;
480 dest->haveCharge = src->haveCharge;
481 dest->haveBState = src->haveBState;
482 dest->havePdbInfo = src->havePdbInfo;
486 dest->haveMass = dest->haveMass && src->haveMass;
487 dest->haveType = dest->haveType && src->haveType;
488 dest->haveCharge = dest->haveCharge && src->haveCharge;
489 dest->haveBState = dest->haveBState && src->haveBState;
490 dest->havePdbInfo = dest->havePdbInfo && src->havePdbInfo;
495 size = destnr + copies * srcnr;
496 srenew(dest->atom, size);
497 srenew(dest->atomname, size);
500 srenew(dest->atomtype, size);
501 if (dest->haveBState)
503 srenew(dest->atomtypeB, size);
506 if (dest->havePdbInfo)
508 srenew(dest->pdbinfo, size);
513 size = dest->nres + copies * src->nres;
514 srenew(dest->resinfo, size);
517 /* residue information */
518 for (l = dest->nres, j = 0; (j < copies); j++, l += src->nres)
520 memcpy(reinterpret_cast<char*>(&(dest->resinfo[l])), reinterpret_cast<char*>(&(src->resinfo[0])),
521 static_cast<size_t>(src->nres * sizeof(src->resinfo[0])));
524 for (l = destnr, j = 0; (j < copies); j++, l += srcnr)
526 memcpy(reinterpret_cast<char*>(&(dest->atom[l])), reinterpret_cast<char*>(&(src->atom[0])),
527 static_cast<size_t>(srcnr * sizeof(src->atom[0])));
528 memcpy(reinterpret_cast<char*>(&(dest->atomname[l])),
529 reinterpret_cast<char*>(&(src->atomname[0])),
530 static_cast<size_t>(srcnr * sizeof(src->atomname[0])));
533 memcpy(reinterpret_cast<char*>(&(dest->atomtype[l])),
534 reinterpret_cast<char*>(&(src->atomtype[0])),
535 static_cast<size_t>(srcnr * sizeof(src->atomtype[0])));
536 if (dest->haveBState)
538 memcpy(reinterpret_cast<char*>(&(dest->atomtypeB[l])),
539 reinterpret_cast<char*>(&(src->atomtypeB[0])),
540 static_cast<size_t>(srcnr * sizeof(src->atomtypeB[0])));
543 if (dest->havePdbInfo)
545 memcpy(reinterpret_cast<char*>(&(dest->pdbinfo[l])),
546 reinterpret_cast<char*>(&(src->pdbinfo[0])),
547 static_cast<size_t>(srcnr * sizeof(src->pdbinfo[0])));
551 /* Increment residue indices */
552 for (l = destnr, j = 0; (j < copies); j++)
554 for (i = 0; (i < srcnr); i++, l++)
556 dest->atom[l].resind = dest->nres + j * src->nres + src->atom[i].resind;
560 if (src->nres <= maxres_renum)
562 /* Single residue molecule, continue counting residues */
563 for (j = 0; (j < copies); j++)
565 for (l = 0; l < src->nres; l++)
568 dest->resinfo[dest->nres + j * src->nres + l].nr = *maxresnr;
573 dest->nres += copies * src->nres;
574 dest->nr += copies * src->nr;
577 t_atoms gmx_mtop_global_atoms(const gmx_mtop_t* mtop)
581 init_t_atoms(&atoms, 0, FALSE);
583 int maxresnr = mtop->maxresnr;
584 for (const gmx_molblock_t& molb : mtop->molblock)
586 atomcat(&atoms, &mtop->moltype[molb.type].atoms, molb.nmol, mtop->maxres_renum, &maxresnr);
593 * The cat routines below are old code from src/kernel/topcat.c
596 static void ilistcat(int ftype, InteractionList* dest, const InteractionList& src, int copies, int dnum, int snum)
602 size_t destIndex = dest->iatoms.size();
603 dest->iatoms.resize(dest->iatoms.size() + copies * src.size());
605 for (c = 0; c < copies; c++)
607 for (i = 0; i < src.size();)
609 dest->iatoms[destIndex++] = src.iatoms[i++];
610 for (a = 0; a < nral; a++)
612 dest->iatoms[destIndex++] = dnum + src.iatoms[i++];
619 static void ilistcat(int ftype, t_ilist* dest, const InteractionList& src, int copies, int dnum, int snum)
625 dest->nalloc = dest->nr + copies * src.size();
626 srenew(dest->iatoms, dest->nalloc);
628 for (c = 0; c < copies; c++)
630 for (i = 0; i < src.size();)
632 dest->iatoms[dest->nr++] = src.iatoms[i++];
633 for (a = 0; a < nral; a++)
635 dest->iatoms[dest->nr++] = dnum + src.iatoms[i++];
642 static const t_iparams& getIparams(const InteractionDefinitions& idef, const int index)
644 return idef.iparams[index];
647 static const t_iparams& getIparams(const t_idef& idef, const int index)
649 return idef.iparams[index];
652 static void resizeIParams(std::vector<t_iparams>* iparams, const int newSize)
654 iparams->resize(newSize);
657 static void resizeIParams(t_iparams** iparams, const int newSize)
659 srenew(*iparams, newSize);
662 template<typename IdefType>
663 static void set_posres_params(IdefType* idef, const gmx_molblock_t* molb, int i0, int a_offset)
668 auto* il = &idef->il[F_POSRES];
670 resizeIParams(&idef->iparams_posres, i1);
671 for (i = i0; i < i1; i++)
673 ip = &idef->iparams_posres[i];
674 /* Copy the force constants */
675 *ip = getIparams(*idef, il->iatoms[i * 2]);
676 a_molb = il->iatoms[i * 2 + 1] - a_offset;
677 if (molb->posres_xA.empty())
679 gmx_incons("Position restraint coordinates are missing");
681 ip->posres.pos0A[XX] = molb->posres_xA[a_molb][XX];
682 ip->posres.pos0A[YY] = molb->posres_xA[a_molb][YY];
683 ip->posres.pos0A[ZZ] = molb->posres_xA[a_molb][ZZ];
684 if (!molb->posres_xB.empty())
686 ip->posres.pos0B[XX] = molb->posres_xB[a_molb][XX];
687 ip->posres.pos0B[YY] = molb->posres_xB[a_molb][YY];
688 ip->posres.pos0B[ZZ] = molb->posres_xB[a_molb][ZZ];
692 ip->posres.pos0B[XX] = ip->posres.pos0A[XX];
693 ip->posres.pos0B[YY] = ip->posres.pos0A[YY];
694 ip->posres.pos0B[ZZ] = ip->posres.pos0A[ZZ];
696 /* Set the parameter index for idef->iparams_posre */
697 il->iatoms[i * 2] = i;
701 template<typename IdefType>
702 static void set_fbposres_params(IdefType* idef, const gmx_molblock_t* molb, int i0, int a_offset)
707 auto* il = &idef->il[F_FBPOSRES];
709 resizeIParams(&idef->iparams_fbposres, i1);
710 for (i = i0; i < i1; i++)
712 ip = &idef->iparams_fbposres[i];
713 /* Copy the force constants */
714 *ip = getIparams(*idef, il->iatoms[i * 2]);
715 a_molb = il->iatoms[i * 2 + 1] - a_offset;
716 if (molb->posres_xA.empty())
718 gmx_incons("Position restraint coordinates are missing");
720 /* Take flat-bottom posres reference from normal position restraints */
721 ip->fbposres.pos0[XX] = molb->posres_xA[a_molb][XX];
722 ip->fbposres.pos0[YY] = molb->posres_xA[a_molb][YY];
723 ip->fbposres.pos0[ZZ] = molb->posres_xA[a_molb][ZZ];
724 /* Note: no B-type for flat-bottom posres */
726 /* Set the parameter index for idef->iparams_posre */
727 il->iatoms[i * 2] = i;
731 /*! \brief Copy parameters to idef structure from mtop.
733 * Makes a deep copy of the force field parameters data structure from a gmx_mtop_t.
734 * Used to initialize legacy topology types.
736 * \param[in] mtop Reference to input mtop.
737 * \param[in] idef Pointer to idef to populate.
739 static void copyFFParametersFromMtop(const gmx_mtop_t& mtop, t_idef* idef)
741 const gmx_ffparams_t* ffp = &mtop.ffparams;
743 idef->ntypes = ffp->numTypes();
744 idef->atnr = ffp->atnr;
745 /* we can no longer copy the pointers to the mtop members,
746 * because they will become invalid as soon as mtop gets free'd.
747 * We also need to make sure to only operate on valid data!
750 if (!ffp->functype.empty())
752 snew(idef->functype, ffp->functype.size());
753 std::copy(ffp->functype.data(), ffp->functype.data() + ffp->functype.size(), idef->functype);
757 idef->functype = nullptr;
759 if (!ffp->iparams.empty())
761 snew(idef->iparams, ffp->iparams.size());
762 std::copy(ffp->iparams.data(), ffp->iparams.data() + ffp->iparams.size(), idef->iparams);
766 idef->iparams = nullptr;
768 idef->iparams_posres = nullptr;
769 idef->iparams_fbposres = nullptr;
770 idef->fudgeQQ = ffp->fudgeQQ;
771 idef->ilsort = ilsortUNKNOWN;
774 /*! \brief Copy idef structure from mtop.
776 * Makes a deep copy of an idef data structure from a gmx_mtop_t.
777 * Used to initialize legacy topology types.
779 * \param[in] mtop Reference to input mtop.
780 * \param[in] idef Pointer to idef to populate.
781 * \param[in] mergeConstr Decide if constraints will be merged.
783 template<typename IdefType>
784 static void copyIListsFromMtop(const gmx_mtop_t& mtop, IdefType* idef, bool mergeConstr)
787 for (const gmx_molblock_t& molb : mtop.molblock)
789 const gmx_moltype_t& molt = mtop.moltype[molb.type];
791 int srcnr = molt.atoms.nr;
794 int nposre_old = idef->il[F_POSRES].size();
795 int nfbposre_old = idef->il[F_FBPOSRES].size();
796 for (int ftype = 0; ftype < F_NRE; ftype++)
798 if (mergeConstr && ftype == F_CONSTR && !molt.ilist[F_CONSTRNC].empty())
800 /* Merge all constrains into one ilist.
801 * This simplifies the constraint code.
803 for (int mol = 0; mol < molb.nmol; mol++)
805 ilistcat(ftype, &idef->il[F_CONSTR], molt.ilist[F_CONSTR], 1,
806 destnr + mol * srcnr, srcnr);
807 ilistcat(ftype, &idef->il[F_CONSTR], molt.ilist[F_CONSTRNC], 1,
808 destnr + mol * srcnr, srcnr);
811 else if (!(mergeConstr && ftype == F_CONSTRNC))
813 ilistcat(ftype, &idef->il[ftype], molt.ilist[ftype], molb.nmol, destnr, srcnr);
816 if (idef->il[F_POSRES].size() > nposre_old)
818 /* Executing this line line stops gmxdump -sys working
819 * correctly. I'm not aware there's an elegant fix. */
820 set_posres_params(idef, &molb, nposre_old / 2, natoms);
822 if (idef->il[F_FBPOSRES].size() > nfbposre_old)
824 set_fbposres_params(idef, &molb, nfbposre_old / 2, natoms);
827 natoms += molb.nmol * srcnr;
830 if (mtop.bIntermolecularInteractions)
832 for (int ftype = 0; ftype < F_NRE; ftype++)
834 ilistcat(ftype, &idef->il[ftype], (*mtop.intermolecular_ilist)[ftype], 1, 0, mtop.natoms);
838 // We have not (yet) sorted free-energy interactions to the end of the ilists
839 idef->ilsort = ilsortNO_FE;
842 /*! \brief Copy atomtypes from mtop
844 * Makes a deep copy of t_atomtypes from gmx_mtop_t.
845 * Used to initialize legacy topology types.
847 * \param[in] mtop Reference to input mtop.
848 * \param[in] atomtypes Pointer to atomtypes to populate.
850 static void copyAtomtypesFromMtop(const gmx_mtop_t& mtop, t_atomtypes* atomtypes)
852 atomtypes->nr = mtop.atomtypes.nr;
853 if (mtop.atomtypes.atomnumber)
855 snew(atomtypes->atomnumber, mtop.atomtypes.nr);
856 std::copy(mtop.atomtypes.atomnumber, mtop.atomtypes.atomnumber + mtop.atomtypes.nr,
857 atomtypes->atomnumber);
861 atomtypes->atomnumber = nullptr;
865 /*! \brief Generate a single list of lists of exclusions for the whole system
867 * \param[in] mtop Reference to input mtop.
869 static gmx::ListOfLists<int> globalExclusionLists(const gmx_mtop_t& mtop)
871 gmx::ListOfLists<int> excls;
874 for (const gmx_molblock_t& molb : mtop.molblock)
876 const gmx_moltype_t& molt = mtop.moltype[molb.type];
878 for (int mol = 0; mol < molb.nmol; mol++)
880 excls.appendListOfLists(molt.excls, atomIndex);
882 atomIndex += molt.atoms.nr;
889 /*! \brief Updates inter-molecular exclusion lists
891 * This function updates inter-molecular exclusions to exclude all
892 * non-bonded interactions between a given list of atoms
894 * \param[inout] excls existing exclusions in local topology
895 * \param[in] ids list of global IDs of atoms
897 static void addMimicExclusions(gmx::ListOfLists<int>* excls, const gmx::ArrayRef<const int> ids)
899 t_blocka inter_excl{};
900 init_blocka(&inter_excl);
901 size_t n_q = ids.size();
903 inter_excl.nr = excls->ssize();
904 inter_excl.nra = n_q * n_q;
906 size_t total_nra = n_q * n_q;
908 snew(inter_excl.index, excls->ssize() + 1);
909 snew(inter_excl.a, total_nra);
911 for (int i = 0; i < inter_excl.nr; ++i)
913 inter_excl.index[i] = 0;
916 /* Here we loop over the list of QM atom ids
917 * and create exclusions between all of them resulting in
918 * n_q * n_q sized exclusion list
921 for (int k = 0; k < inter_excl.nr; ++k)
923 inter_excl.index[k] = prev_index;
924 for (long i = 0; i < ids.ssize(); i++)
930 size_t index = n_q * i;
931 inter_excl.index[ids[i]] = index;
932 prev_index = index + n_q;
933 for (size_t j = 0; j < n_q; ++j)
935 inter_excl.a[n_q * i + j] = ids[j];
939 inter_excl.index[ids[n_q - 1] + 1] = n_q * n_q;
941 inter_excl.index[inter_excl.nr] = n_q * n_q;
943 std::vector<gmx::ExclusionBlock> qmexcl2(excls->size());
944 gmx::blockaToExclusionBlocks(&inter_excl, qmexcl2);
946 // Merge the created exclusion list with the existing one
947 gmx::mergeExclusions(excls, qmexcl2);
950 static void sortFreeEnergyInteractionsAtEnd(const gmx_mtop_t& mtop, InteractionDefinitions* idef)
952 std::vector<real> qA(mtop.natoms);
953 std::vector<real> qB(mtop.natoms);
954 for (const AtomProxy atomP : AtomRange(mtop))
956 const t_atom& local = atomP.atom();
957 int index = atomP.globalAtomNumber();
959 qB[index] = local.qB;
961 gmx_sort_ilist_fe(idef, qA.data(), qB.data());
964 static void gen_local_top(const gmx_mtop_t& mtop,
965 bool freeEnergyInteractionsAtEnd,
969 copyIListsFromMtop(mtop, &top->idef, bMergeConstr);
970 if (freeEnergyInteractionsAtEnd)
972 sortFreeEnergyInteractionsAtEnd(mtop, &top->idef);
974 top->excls = globalExclusionLists(mtop);
975 if (!mtop.intermolecularExclusionGroup.empty())
977 addMimicExclusions(&top->excls, mtop.intermolecularExclusionGroup);
981 void gmx_mtop_generate_local_top(const gmx_mtop_t& mtop, gmx_localtop_t* top, bool freeEnergyInteractionsAtEnd)
983 gen_local_top(mtop, freeEnergyInteractionsAtEnd, true, top);
986 /*! \brief Fills an array with molecule begin/end atom indices
988 * \param[in] mtop The global topology
989 * \param[out] index Array of size nr. of molecules + 1 to be filled with molecule begin/end indices
991 static void fillMoleculeIndices(const gmx_mtop_t& mtop, gmx::ArrayRef<int> index)
993 int globalAtomIndex = 0;
994 int globalMolIndex = 0;
995 index[globalMolIndex] = globalAtomIndex;
996 for (const gmx_molblock_t& molb : mtop.molblock)
998 int numAtomsPerMolecule = mtop.moltype[molb.type].atoms.nr;
999 for (int mol = 0; mol < molb.nmol; mol++)
1001 globalAtomIndex += numAtomsPerMolecule;
1002 globalMolIndex += 1;
1003 index[globalMolIndex] = globalAtomIndex;
1008 gmx::RangePartitioning gmx_mtop_molecules(const gmx_mtop_t& mtop)
1010 gmx::RangePartitioning mols;
1012 for (const gmx_molblock_t& molb : mtop.molblock)
1014 int numAtomsPerMolecule = mtop.moltype[molb.type].atoms.nr;
1015 for (int mol = 0; mol < molb.nmol; mol++)
1017 mols.appendBlock(numAtomsPerMolecule);
1024 std::vector<gmx::Range<int>> atomRangeOfEachResidue(const gmx_moltype_t& moltype)
1026 std::vector<gmx::Range<int>> atomRanges;
1027 int currentResidueNumber = moltype.atoms.atom[0].resind;
1029 // Go through all atoms in a molecule to store first and last atoms in each residue.
1030 for (int i = 0; i < moltype.atoms.nr; i++)
1032 int residueOfThisAtom = moltype.atoms.atom[i].resind;
1033 if (residueOfThisAtom != currentResidueNumber)
1035 // This atom belongs to the next residue, so record the range for the previous residue,
1036 // remembering that end points to one place past the last atom.
1038 atomRanges.emplace_back(startAtom, endAtom);
1039 // Prepare for the current residue
1040 startAtom = endAtom;
1041 currentResidueNumber = residueOfThisAtom;
1044 // special treatment for last residue in this molecule.
1045 atomRanges.emplace_back(startAtom, moltype.atoms.nr);
1050 /*! \brief Creates and returns a deprecated t_block struct with molecule indices
1052 * \param[in] mtop The global topology
1054 static t_block gmx_mtop_molecules_t_block(const gmx_mtop_t& mtop)
1058 mols.nr = gmx_mtop_num_molecules(mtop);
1059 mols.nalloc_index = mols.nr + 1;
1060 snew(mols.index, mols.nalloc_index);
1062 fillMoleculeIndices(mtop, gmx::arrayRefFromArray(mols.index, mols.nr + 1));
1067 static void gen_t_topology(const gmx_mtop_t& mtop, bool bMergeConstr, t_topology* top)
1069 copyAtomtypesFromMtop(mtop, &top->atomtypes);
1070 for (int ftype = 0; ftype < F_NRE; ftype++)
1072 top->idef.il[ftype].nr = 0;
1073 top->idef.il[ftype].nalloc = 0;
1074 top->idef.il[ftype].iatoms = nullptr;
1076 copyFFParametersFromMtop(mtop, &top->idef);
1077 copyIListsFromMtop(mtop, &top->idef, bMergeConstr);
1079 top->name = mtop.name;
1080 top->atoms = gmx_mtop_global_atoms(&mtop);
1081 top->mols = gmx_mtop_molecules_t_block(mtop);
1082 top->bIntermolecularInteractions = mtop.bIntermolecularInteractions;
1083 top->symtab = mtop.symtab;
1086 t_topology gmx_mtop_t_to_t_topology(gmx_mtop_t* mtop, bool freeMTop)
1090 gen_t_topology(*mtop, false, &top);
1094 // Clear pointers and counts, such that the pointers copied to top
1095 // keep pointing to valid data after destroying mtop.
1096 mtop->symtab.symbuf = nullptr;
1097 mtop->symtab.nr = 0;
1102 std::vector<int> get_atom_index(const gmx_mtop_t* mtop)
1105 std::vector<int> atom_index;
1106 for (const AtomProxy atomP : AtomRange(*mtop))
1108 const t_atom& local = atomP.atom();
1109 int index = atomP.globalAtomNumber();
1110 if (local.ptype == eptAtom)
1112 atom_index.push_back(index);
1118 void convertAtomsToMtop(t_symtab* symtab, char** name, t_atoms* atoms, gmx_mtop_t* mtop)
1120 mtop->symtab = *symtab;
1124 mtop->moltype.clear();
1125 mtop->moltype.resize(1);
1126 mtop->moltype.back().atoms = *atoms;
1128 mtop->molblock.resize(1);
1129 mtop->molblock[0].type = 0;
1130 mtop->molblock[0].nmol = 1;
1132 mtop->bIntermolecularInteractions = FALSE;
1134 mtop->natoms = atoms->nr;
1136 mtop->haveMoleculeIndices = false;
1138 gmx_mtop_finalize(mtop);
1141 bool haveFepPerturbedNBInteractions(const gmx_mtop_t* mtop)
1143 for (size_t mb = 0; mb < mtop->molblock.size(); mb++)
1145 const gmx_molblock_t& molb = mtop->molblock[mb];
1146 const gmx_moltype_t& molt = mtop->moltype[molb.type];
1147 for (int m = 0; m < molb.nmol; m++)
1149 for (int a = 0; a < molt.atoms.nr; a++)
1151 const t_atom& atom = molt.atoms.atom[a];
1152 if (PERTURBED(atom))