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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 assert((!exclusions.empty()
75 && std::string("No exclusions found in the " + molecule.name().value() + " molecule.")
78 std::vector<gmx::ExclusionBlock> exclusionBlockPerMolecule =
79 detail::toGmxExclusionBlock(exclusions);
81 // duplicate the exclusionBlockPerMolecule for the number of Molecules of (numMols)
82 for (size_t i = 0; i < numMols; ++i)
84 auto offsetExclusions =
85 detail::offsetGmxBlock(exclusionBlockPerMolecule, particleNumberOffset);
87 std::copy(std::begin(offsetExclusions), std::end(offsetExclusions),
88 std::back_inserter(exclusionBlockGlobal));
90 particleNumberOffset += molecule.numParticlesInMolecule();
94 gmx::ListOfLists<int> exclusionsListOfListsGlobal;
95 for (const auto& block : exclusionBlockGlobal)
97 exclusionsListOfListsGlobal.pushBack(block.atomNumber);
100 return exclusionsListOfListsGlobal;
103 template<typename T, class Extractor>
104 std::vector<T> TopologyBuilder::extractParticleTypeQuantity(Extractor&& extractor)
106 auto& moleculesList = molecules_;
110 ret.reserve(numParticles_);
112 for (auto& molNumberTuple : moleculesList)
114 Molecule& molecule = std::get<0>(molNumberTuple);
115 size_t numMols = std::get<1>(molNumberTuple);
117 for (size_t i = 0; i < numMols; ++i)
119 for (auto& particleData : molecule.particleData())
121 auto particleTypesMap = molecule.particleTypesMap();
122 ret.push_back(extractor(particleData, particleTypesMap));
130 Topology TopologyBuilder::buildTopology()
132 topology_.numParticles_ = numParticles_;
134 topology_.exclusions_ = createExclusionsListOfLists();
135 topology_.charges_ = extractParticleTypeQuantity<real>([](const auto& data, auto& map) {
140 // map unique ParticleTypes to IDs
141 std::unordered_map<std::string, int> nameToId;
142 for (auto& name_particleType_tuple : particleTypes_)
144 topology_.particleTypes_.push_back(name_particleType_tuple.second);
145 nameToId[name_particleType_tuple.first] = nameToId.size();
148 topology_.particleTypeIdOfAllParticles_ =
149 extractParticleTypeQuantity<int>([&nameToId](const auto& data, auto& map) {
151 return nameToId[data.particleTypeName_];
154 detail::ParticleSequencer particleSequencer;
155 particleSequencer.build(molecules_);
156 topology_.particleSequencer_ = std::move(particleSequencer);
158 topology_.combinationRule_ = particleTypesInteractions_.getCombinationRule();
159 topology_.nonBondedInteractionMap_ = particleTypesInteractions_.generateTable();
161 // Check whether there is any missing term in the particleTypesInteractions compared to the
162 // list of particletypes
163 for (const auto& particleType1 : particleTypes_)
165 for (const auto& particleType2 : particleTypes_)
167 auto interactionKey = std::make_tuple(ParticleTypeName(particleType1.first),
168 ParticleTypeName(particleType2.first));
169 if (topology_.nonBondedInteractionMap_.count(interactionKey) == 0)
171 std::string message =
172 formatString("Missing nonbonded interaction parameters for pair {} {}",
173 particleType1.first, particleType2.first);
174 throw InputException(message);
182 TopologyBuilder& TopologyBuilder::addMolecule(const Molecule& molecule, const int nMolecules)
185 * 1. Push-back a tuple of molecule type and nMolecules
186 * 2. Append exclusion list into the data structure
189 molecules_.emplace_back(molecule, nMolecules);
190 numParticles_ += nMolecules * molecule.numParticlesInMolecule();
192 auto particleTypesInMolecule = molecule.particleTypesMap();
194 for (const auto& name_type_tuple : particleTypesInMolecule)
196 // If we already have the particleType, we need to make
197 // sure that the type's parameters are actually the same
198 // otherwise we would overwrite them
199 if (particleTypes_.count(name_type_tuple.first) > 0)
201 if (!(particleTypes_.at(name_type_tuple.first) == name_type_tuple.second))
203 throw InputException("Differing ParticleTypes with identical names encountered");
208 // Note: insert does nothing if the key already exists
209 particleTypes_.insert(particleTypesInMolecule.begin(), particleTypesInMolecule.end());
214 void TopologyBuilder::addParticleTypesInteractions(const ParticleTypesInteractions& particleTypesInteractions)
216 particleTypesInteractions_.merge(particleTypesInteractions);
219 int Topology::numParticles() const
221 return numParticles_;
224 std::vector<real> Topology::getCharges() const
229 std::vector<ParticleType> Topology::getParticleTypes() const
231 return particleTypes_;
234 std::vector<int> Topology::getParticleTypeIdOfAllParticles() const
236 return particleTypeIdOfAllParticles_;
239 int Topology::sequenceID(MoleculeName moleculeName, int moleculeNr, ResidueName residueName, ParticleName particleName) const
241 return particleSequencer_(moleculeName, moleculeNr, residueName, particleName);
244 NonBondedInteractionMap Topology::getNonBondedInteractionMap() const
246 return nonBondedInteractionMap_;
249 CombinationRule Topology::getCombinationRule() const
251 return combinationRule_;
254 gmx::ListOfLists<int> Topology::getGmxExclusions() const