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37 * Implements nblib Topology and TopologyBuilder
39 * \author Victor Holanda <victor.holanda@cscs.ch>
40 * \author Joe Jordan <ejjordan@kth.se>
41 * \author Prashanth Kanduri <kanduri@cscs.ch>
42 * \author Sebastian Keller <keller@cscs.ch>
43 * \author Artem Zhmurov <zhmurov@gmail.com>
47 #include "gromacs/topology/exclusionblocks.h"
48 #include "gromacs/utility/listoflists.h"
49 #include "gromacs/utility/smalloc.h"
50 #include "nblib/exception.h"
51 #include "nblib/particletype.h"
52 #include "nblib/topology.h"
53 #include "nblib/util/internal.h"
58 TopologyBuilder::TopologyBuilder() : numParticles_(0) {}
60 gmx::ListOfLists<int> TopologyBuilder::createExclusionsListOfLists() const
62 const auto& moleculesList = molecules_;
64 std::vector<gmx::ExclusionBlock> exclusionBlockGlobal;
65 exclusionBlockGlobal.reserve(numParticles_);
67 size_t particleNumberOffset = 0;
68 for (const auto& molNumberTuple : moleculesList)
70 const Molecule& molecule = std::get<0>(molNumberTuple);
71 size_t numMols = std::get<1>(molNumberTuple);
72 const auto& exclusions = molecule.getExclusions();
74 // Note this is a programming error as all particles should exclude at least themselves and empty topologies are not allowed.
75 const std::string message =
76 "No exclusions found in the " + molecule.name().value() + " molecule.";
77 assert((!exclusions.empty() && message.c_str()));
79 std::vector<gmx::ExclusionBlock> exclusionBlockPerMolecule =
80 detail::toGmxExclusionBlock(exclusions);
82 // duplicate the exclusionBlockPerMolecule for the number of Molecules of (numMols)
83 for (size_t i = 0; i < numMols; ++i)
85 auto offsetExclusions =
86 detail::offsetGmxBlock(exclusionBlockPerMolecule, particleNumberOffset);
88 std::copy(std::begin(offsetExclusions), std::end(offsetExclusions),
89 std::back_inserter(exclusionBlockGlobal));
91 particleNumberOffset += molecule.numParticlesInMolecule();
95 gmx::ListOfLists<int> exclusionsListOfListsGlobal;
96 for (const auto& block : exclusionBlockGlobal)
98 exclusionsListOfListsGlobal.pushBack(block.atomNumber);
101 return exclusionsListOfListsGlobal;
104 template<typename T, class Extractor>
105 std::vector<T> TopologyBuilder::extractParticleTypeQuantity(Extractor&& extractor)
107 auto& moleculesList = molecules_;
111 ret.reserve(numParticles_);
113 for (auto& molNumberTuple : moleculesList)
115 Molecule& molecule = std::get<0>(molNumberTuple);
116 size_t numMols = std::get<1>(molNumberTuple);
118 for (size_t i = 0; i < numMols; ++i)
120 for (auto& particleData : molecule.particleData())
122 auto particleTypesMap = molecule.particleTypesMap();
123 ret.push_back(extractor(particleData, particleTypesMap));
131 Topology TopologyBuilder::buildTopology()
133 assert((!(numParticles_ < 0) && "It should not be possible to have negative particles"));
134 if (numParticles_ == 0)
136 throw InputException("You cannot build a topology with no particles");
138 topology_.numParticles_ = numParticles_;
140 topology_.exclusions_ = createExclusionsListOfLists();
141 topology_.charges_ = extractParticleTypeQuantity<real>([](const auto& data, auto& map) {
146 // map unique ParticleTypes to IDs
147 std::unordered_map<std::string, int> nameToId;
148 for (auto& name_particleType_tuple : particleTypes_)
150 topology_.particleTypes_.push_back(name_particleType_tuple.second);
151 nameToId[name_particleType_tuple.first] = nameToId.size();
154 topology_.particleTypeIdOfAllParticles_ =
155 extractParticleTypeQuantity<int>([&nameToId](const auto& data, auto& map) {
157 return nameToId[data.particleTypeName_];
160 detail::ParticleSequencer particleSequencer;
161 particleSequencer.build(molecules_);
162 topology_.particleSequencer_ = std::move(particleSequencer);
164 topology_.combinationRule_ = particleTypesInteractions_.getCombinationRule();
165 topology_.nonBondedInteractionMap_ = particleTypesInteractions_.generateTable();
167 // Check whether there is any missing term in the particleTypesInteractions compared to the
168 // list of particletypes
169 for (const auto& particleType1 : particleTypes_)
171 for (const auto& particleType2 : particleTypes_)
173 auto interactionKey = std::make_tuple(ParticleTypeName(particleType1.first),
174 ParticleTypeName(particleType2.first));
175 if (topology_.nonBondedInteractionMap_.count(interactionKey) == 0)
177 std::string message =
178 formatString("Missing nonbonded interaction parameters for pair {} {}",
179 particleType1.first, particleType2.first);
180 throw InputException(message);
188 TopologyBuilder& TopologyBuilder::addMolecule(const Molecule& molecule, const int nMolecules)
191 * 1. Push-back a tuple of molecule type and nMolecules
192 * 2. Append exclusion list into the data structure
195 molecules_.emplace_back(molecule, nMolecules);
196 numParticles_ += nMolecules * molecule.numParticlesInMolecule();
198 auto particleTypesInMolecule = molecule.particleTypesMap();
200 for (const auto& name_type_tuple : particleTypesInMolecule)
202 // If we already have the particleType, we need to make
203 // sure that the type's parameters are actually the same
204 // otherwise we would overwrite them
205 if (particleTypes_.count(name_type_tuple.first) > 0)
207 if (!(particleTypes_.at(name_type_tuple.first) == name_type_tuple.second))
209 throw InputException("Differing ParticleTypes with identical names encountered");
214 // Note: insert does nothing if the key already exists
215 particleTypes_.insert(particleTypesInMolecule.begin(), particleTypesInMolecule.end());
220 void TopologyBuilder::addParticleTypesInteractions(const ParticleTypesInteractions& particleTypesInteractions)
222 particleTypesInteractions_.merge(particleTypesInteractions);
225 int Topology::numParticles() const
227 return numParticles_;
230 std::vector<real> Topology::getCharges() const
235 std::vector<ParticleType> Topology::getParticleTypes() const
237 return particleTypes_;
240 std::vector<int> Topology::getParticleTypeIdOfAllParticles() const
242 return particleTypeIdOfAllParticles_;
245 int Topology::sequenceID(MoleculeName moleculeName, int moleculeNr, ResidueName residueName, ParticleName particleName) const
247 return particleSequencer_(moleculeName, moleculeNr, residueName, particleName);
250 NonBondedInteractionMap Topology::getNonBondedInteractionMap() const
252 return nonBondedInteractionMap_;
255 CombinationRule Topology::getCombinationRule() const
257 return combinationRule_;
260 gmx::ListOfLists<int> Topology::getGmxExclusions() const