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38 * \brief This file defines functions used in making the
41 * \author Berk Hess <hess@kth.se>
42 * \ingroup module_domdec
47 #include "gromacs/domdec/reversetopology.h"
54 #include "gromacs/math/vec.h"
55 #include "gromacs/domdec/domdec_constraints.h"
56 #include "gromacs/domdec/domdec_internal.h"
57 #include "gromacs/domdec/domdec_vsite.h"
58 #include "gromacs/domdec/options.h"
59 #include "gromacs/mdlib/gmx_omp_nthreads.h"
60 #include "gromacs/mdlib/vsite.h"
61 #include "gromacs/mdtypes/inputrec.h"
62 #include "gromacs/topology/atoms.h"
63 #include "gromacs/topology/mtop_util.h"
64 #include "gromacs/topology/topsort.h"
65 #include "gromacs/utility/arrayref.h"
66 #include "gromacs/utility/fatalerror.h"
69 using gmx::DDBondedChecking;
70 using gmx::ListOfLists;
73 /*! \brief Struct for the reverse topology: links bonded interactions to atoms */
74 struct gmx_reverse_top_t::Impl
76 //! Constructs a reverse topology from \p mtop
77 Impl(const gmx_mtop_t& mtop, bool useFreeEnergy, const ReverseTopOptions& reverseTopOptions);
79 //! @cond Doxygen_Suppress
80 //! Options for the setup of this reverse topology
81 const ReverseTopOptions options;
82 //! Are there interaction of type F_POSRES and/or F_FBPOSRES
83 bool hasPositionRestraints;
84 //! \brief Are there bondeds/exclusions between atoms?
85 bool bInterAtomicInteractions = false;
86 //! \brief Reverse ilist for all moltypes
87 std::vector<reverse_ilist_t> ril_mt;
88 //! \brief The size of ril_mt[?].index summed over all entries
89 int ril_mt_tot_size = 0;
90 //! \brief The sorting state of bondeds for free energy
91 int ilsort = ilsortUNKNOWN;
92 //! \brief molblock to global atom index for quick lookup of molblocks on atom index
93 std::vector<MolblockIndices> mbi;
95 //! \brief Do we have intermolecular interactions?
96 bool bIntermolecularInteractions = false;
97 //! \brief Intermolecular reverse ilist
98 reverse_ilist_t ril_intermol;
100 /* Work data structures for multi-threading */
101 //! \brief Thread work array for local topology generation
102 std::vector<thread_work_t> th_work;
107 int nral_rt(int ftype)
109 int nral = NRAL(ftype);
110 if (interaction_function[ftype].flags & IF_VSITE)
112 /* With vsites the reverse topology contains an extra entry
113 * for storing if constructing atoms are vsites.
121 bool dd_check_ftype(const int ftype, const ReverseTopOptions& rtOptions)
123 return ((((interaction_function[ftype].flags & IF_BOND) != 0U)
124 && ((interaction_function[ftype].flags & IF_VSITE) == 0U)
125 && ((rtOptions.ddBondedChecking == DDBondedChecking::All)
126 || ((interaction_function[ftype].flags & IF_LIMZERO) == 0U)))
127 || (rtOptions.includeConstraints && (ftype == F_CONSTR || ftype == F_CONSTRNC))
128 || (rtOptions.includeSettles && ftype == F_SETTLE));
131 void global_atomnr_to_moltype_ind(ArrayRef<const MolblockIndices> molblockIndices,
138 const MolblockIndices* mbi = molblockIndices.data();
140 int end = molblockIndices.size(); /* exclusive */
143 /* binary search for molblock_ind */
146 mid = (start + end) / 2;
147 if (i_gl >= mbi[mid].a_end)
151 else if (i_gl < mbi[mid].a_start)
165 *mol = (i_gl - mbi->a_start) / mbi->natoms_mol;
166 *i_mol = (i_gl - mbi->a_start) - (*mol) * mbi->natoms_mol;
169 /*! \brief Returns the maximum number of exclusions per atom */
170 static int getMaxNumExclusionsPerAtom(const ListOfLists<int>& excls)
173 for (gmx::index at = 0; at < excls.ssize(); at++)
175 const auto list = excls[at];
176 const int numExcls = list.ssize();
178 GMX_RELEASE_ASSERT(numExcls != 1 || list[0] == at,
179 "With 1 exclusion we expect a self-exclusion");
181 maxNumExcls = std::max(maxNumExcls, numExcls);
187 /*! \brief Run the reverse ilist generation and store it in r_il when \p bAssign = TRUE */
188 static void low_make_reverse_ilist(const InteractionLists& il_mt,
191 const ReverseTopOptions& rtOptions,
192 gmx::ArrayRef<const int> r_index,
193 gmx::ArrayRef<int> r_il,
194 const AtomLinkRule atomLinkRule,
195 const bool assignReverseIlist)
197 const bool includeConstraints = rtOptions.includeConstraints;
198 const bool includeSettles = rtOptions.includeSettles;
200 for (int ftype = 0; ftype < F_NRE; ftype++)
202 if ((interaction_function[ftype].flags & (IF_BOND | IF_VSITE))
203 || (includeConstraints && (ftype == F_CONSTR || ftype == F_CONSTRNC))
204 || (includeSettles && ftype == F_SETTLE))
206 const bool isVSite = ((interaction_function[ftype].flags & IF_VSITE) != 0U);
207 const int nral = NRAL(ftype);
208 const auto& il = il_mt[ftype];
209 for (int i = 0; i < il.size(); i += 1 + nral)
211 const int* ia = il.iatoms.data() + i;
212 // Virtual sites should not be linked for bonded interactions
213 const int nlink = (atomLinkRule == AtomLinkRule::FirstAtom) ? 1 : (isVSite ? 0 : nral);
214 for (int link = 0; link < nlink; link++)
216 const int a = ia[1 + link];
217 if (assignReverseIlist)
219 GMX_ASSERT(!r_il.empty(), "with bAssign not allowed to be empty");
220 GMX_ASSERT(!r_index.empty(), "with bAssign not allowed to be empty");
221 r_il[r_index[a] + count[a]] = (ftype == F_CONSTRNC ? F_CONSTR : ftype);
222 r_il[r_index[a] + count[a] + 1] = ia[0];
223 for (int j = 1; j < 1 + nral; j++)
225 /* Store the molecular atom number */
226 r_il[r_index[a] + count[a] + 1 + j] = ia[j];
229 if (interaction_function[ftype].flags & IF_VSITE)
231 if (assignReverseIlist)
233 /* Add an entry to iatoms for storing
234 * which of the constructing atoms are
237 r_il[r_index[a] + count[a] + 2 + nral] = 0;
238 for (int j = 2; j < 1 + nral; j++)
240 if (atom[ia[j]].ptype == ParticleType::VSite)
242 r_il[r_index[a] + count[a] + 2 + nral] |= (2 << j);
247 count[a] += 2 + nral_rt(ftype);
254 void make_reverse_ilist(const InteractionLists& ilist,
255 const t_atoms* atoms,
256 const ReverseTopOptions& rtOptions,
257 const AtomLinkRule atomLinkRule,
258 reverse_ilist_t* ril_mt)
260 /* Count the interactions */
261 const int nat_mt = atoms->nr;
262 std::vector<int> count(nat_mt);
263 low_make_reverse_ilist(ilist, atoms->atom, count.data(), rtOptions, {}, {}, atomLinkRule, FALSE);
265 ril_mt->index.push_back(0);
266 for (int i = 0; i < nat_mt; i++)
268 ril_mt->index.push_back(ril_mt->index[i] + count[i]);
271 ril_mt->il.resize(ril_mt->index[nat_mt]);
273 /* Store the interactions */
274 low_make_reverse_ilist(
275 ilist, atoms->atom, count.data(), rtOptions, ril_mt->index, ril_mt->il, atomLinkRule, TRUE);
277 ril_mt->numAtomsInMolecule = atoms->nr;
280 gmx_reverse_top_t::gmx_reverse_top_t(const gmx_mtop_t& mtop,
282 const ReverseTopOptions& reverseTopOptions) :
283 impl_(std::make_unique<Impl>(mtop, useFreeEnergy, reverseTopOptions))
287 gmx_reverse_top_t::~gmx_reverse_top_t() {}
289 const ReverseTopOptions& gmx_reverse_top_t::options() const
291 return impl_->options;
294 const reverse_ilist_t& gmx_reverse_top_t::interactionListForMoleculeType(int moleculeType) const
296 return impl_->ril_mt[moleculeType];
299 ArrayRef<const MolblockIndices> gmx_reverse_top_t::molblockIndices() const
304 bool gmx_reverse_top_t::hasIntermolecularInteractions() const
306 return impl_->bIntermolecularInteractions;
309 const reverse_ilist_t& gmx_reverse_top_t::interactionListForIntermolecularInteractions() const
311 return impl_->ril_intermol;
314 bool gmx_reverse_top_t::hasInterAtomicInteractions() const
316 return impl_->bInterAtomicInteractions;
319 bool gmx_reverse_top_t::hasPositionRestraints() const
321 return impl_->hasPositionRestraints;
324 ArrayRef<thread_work_t> gmx_reverse_top_t::threadWorkObjects() const
326 return impl_->th_work;
329 bool gmx_reverse_top_t::doSorting() const
331 return impl_->ilsort != ilsortNO_FE;
334 /*! \brief Generate the reverse topology */
335 gmx_reverse_top_t::Impl::Impl(const gmx_mtop_t& mtop,
336 const bool useFreeEnergy,
337 const ReverseTopOptions& reverseTopOptions) :
338 options(reverseTopOptions),
339 hasPositionRestraints(gmx_mtop_ftype_count(mtop, F_POSRES) + gmx_mtop_ftype_count(mtop, F_FBPOSRES) > 0),
340 bInterAtomicInteractions(mtop.bIntermolecularInteractions)
342 bInterAtomicInteractions = mtop.bIntermolecularInteractions;
343 ril_mt.resize(mtop.moltype.size());
345 for (size_t mt = 0; mt < mtop.moltype.size(); mt++)
347 const gmx_moltype_t& molt = mtop.moltype[mt];
348 if (molt.atoms.nr > 1)
350 bInterAtomicInteractions = true;
353 /* Make the atom to interaction list for this molecule type */
354 make_reverse_ilist(molt.ilist, &molt.atoms, options, AtomLinkRule::FirstAtom, &ril_mt[mt]);
356 ril_mt_tot_size += ril_mt[mt].index[molt.atoms.nr];
360 fprintf(debug, "The total size of the atom to interaction index is %d integers\n", ril_mt_tot_size);
363 /* Make an intermolecular reverse top, if necessary */
364 bIntermolecularInteractions = mtop.bIntermolecularInteractions;
365 if (bIntermolecularInteractions)
367 t_atoms atoms_global;
369 atoms_global.nr = mtop.natoms;
370 atoms_global.atom = nullptr; /* Only used with virtual sites */
372 GMX_RELEASE_ASSERT(mtop.intermolecular_ilist,
373 "We should have an ilist when intermolecular interactions are on");
376 *mtop.intermolecular_ilist, &atoms_global, options, AtomLinkRule::FirstAtom, &ril_intermol);
379 if (useFreeEnergy && gmx_mtop_bondeds_free_energy(&mtop))
381 ilsort = ilsortFE_UNSORTED;
385 ilsort = ilsortNO_FE;
388 /* Make a molblock index for fast searching */
390 for (size_t mb = 0; mb < mtop.molblock.size(); mb++)
392 const gmx_molblock_t& molb = mtop.molblock[mb];
393 const int numAtomsPerMol = mtop.moltype[molb.type].atoms.nr;
394 MolblockIndices mbiMolblock;
395 mbiMolblock.a_start = i;
396 i += molb.nmol * numAtomsPerMol;
397 mbiMolblock.a_end = i;
398 mbiMolblock.natoms_mol = numAtomsPerMol;
399 mbiMolblock.type = molb.type;
400 mbi.push_back(mbiMolblock);
403 for (int th = 0; th < gmx_omp_nthreads_get(ModuleMultiThread::Domdec); th++)
405 th_work.emplace_back(mtop.ffparams);
409 void dd_make_reverse_top(FILE* fplog,
411 const gmx_mtop_t& mtop,
412 const gmx::VirtualSitesHandler* vsite,
413 const t_inputrec& inputrec,
414 const DDBondedChecking ddBondedChecking)
418 fprintf(fplog, "\nLinking all bonded interactions to atoms\n");
421 /* If normal and/or settle constraints act only within charge groups,
422 * we can store them in the reverse top and simply assign them to domains.
423 * Otherwise we need to assign them to multiple domains and set up
424 * the parallel version constraint algorithm(s).
426 GMX_RELEASE_ASSERT(ddBondedChecking == DDBondedChecking::ExcludeZeroLimit
427 || ddBondedChecking == DDBondedChecking::All,
428 "Invalid enum value for mdrun -ddcheck");
429 const ReverseTopOptions rtOptions(ddBondedChecking,
430 !dd->comm->systemInfo.mayHaveSplitConstraints,
431 !dd->comm->systemInfo.mayHaveSplitSettles);
433 dd->reverse_top = std::make_unique<gmx_reverse_top_t>(
434 mtop, inputrec.efep != FreeEnergyPerturbationType::No, rtOptions);
436 dd->haveExclusions = false;
437 for (const gmx_molblock_t& molb : mtop.molblock)
439 const int maxNumExclusionsPerAtom = getMaxNumExclusionsPerAtom(mtop.moltype[molb.type].excls);
440 // We checked above that max 1 exclusion means only self exclusions
441 if (maxNumExclusionsPerAtom > 1)
443 dd->haveExclusions = true;
447 const int numInterUpdategroupVirtualSites =
448 (vsite == nullptr ? 0 : vsite->numInterUpdategroupVirtualSites());
449 if (numInterUpdategroupVirtualSites > 0)
454 "There are %d inter update-group virtual sites,\n"
455 "will perform an extra communication step for selected coordinates and "
457 numInterUpdategroupVirtualSites);
459 init_domdec_vsites(dd, numInterUpdategroupVirtualSites);
462 if (dd->comm->systemInfo.mayHaveSplitConstraints || dd->comm->systemInfo.mayHaveSplitSettles)
464 init_domdec_constraints(dd, mtop);
468 fprintf(fplog, "\n");