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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 ListedInteractionData TopologyBuilder::createInteractionData(const detail::ParticleSequencer& particleSequencer)
106 ListedInteractionData interactionData;
108 // this code is doing the compile time equivalent of
109 // for (int i = 0; i < interactionData.size(); ++i)
110 // create(get<i>(interactionData));
112 auto create = [this, &particleSequencer](auto& interactionDataElement) {
113 using InteractionType = typename std::decay_t<decltype(interactionDataElement)>::type;
115 // first compression stage: each bond per molecule listed once,
116 // eliminates duplicates from multiple identical molecules
117 auto compressedDataStage1 = detail::collectInteractions<InteractionType>(this->molecules_);
118 auto& expansionArrayStage1 = std::get<0>(compressedDataStage1);
119 auto& moleculeInteractions = std::get<1>(compressedDataStage1);
121 // second compression stage: recognize bond duplicates among bonds from all molecules put together
122 auto compressedDataStage2 = detail::eliminateDuplicateInteractions(moleculeInteractions);
123 auto& expansionArrayStage2 = std::get<0>(compressedDataStage2);
124 auto& uniqueInteractionInstances = std::get<1>(compressedDataStage2);
126 // combine stage 1 + 2 expansion arrays
127 std::vector<size_t> expansionArray(expansionArrayStage1.size());
128 std::transform(begin(expansionArrayStage1), end(expansionArrayStage1), begin(expansionArray),
129 [& S2 = expansionArrayStage2](size_t S1Element) { return S2[S1Element]; });
131 // add data about InteractionType instances
132 interactionDataElement.parameters = std::move(uniqueInteractionInstances);
134 interactionDataElement.indices.resize(expansionArray.size());
135 // coordinateIndices contains the particle sequence IDs of all interaction coordinates of type <BondType>
136 auto coordinateIndices = detail::sequenceIDs<InteractionType>(this->molecules_, particleSequencer);
137 // zip coordinateIndices(i,j,...) + expansionArray(k) -> interactionDataElement.indices(i,j,...,k)
138 std::transform(begin(coordinateIndices), end(coordinateIndices), begin(expansionArray),
139 begin(interactionDataElement.indices),
140 [](auto coordinateIndex, auto interactionIndex) {
141 std::array<int, coordinateIndex.size() + 1> ret{ 0 };
142 for (int i = 0; i < int(coordinateIndex.size()); ++i)
144 ret[i] = coordinateIndex[i];
146 ret[coordinateIndex.size()] = interactionIndex;
151 for_each_tuple(create, interactionData);
153 return interactionData;
156 template<typename T, class Extractor>
157 std::vector<T> TopologyBuilder::extractParticleTypeQuantity(Extractor&& extractor)
159 auto& moleculesList = molecules_;
163 ret.reserve(numParticles_);
165 for (auto& molNumberTuple : moleculesList)
167 Molecule& molecule = std::get<0>(molNumberTuple);
168 size_t numMols = std::get<1>(molNumberTuple);
170 for (size_t i = 0; i < numMols; ++i)
172 for (auto& particleData : molecule.particleData())
174 auto particleTypesMap = molecule.particleTypesMap();
175 ret.push_back(extractor(particleData, particleTypesMap));
183 Topology TopologyBuilder::buildTopology()
185 assert((!(numParticles_ < 0) && "It should not be possible to have negative particles"));
186 if (numParticles_ == 0)
188 throw InputException("You cannot build a topology with no particles");
190 topology_.numParticles_ = numParticles_;
192 topology_.exclusions_ = createExclusionsListOfLists();
193 topology_.charges_ = extractParticleTypeQuantity<real>([](const auto& data, auto& map) {
198 // map unique ParticleTypes to IDs
199 std::unordered_map<std::string, int> nameToId;
200 for (auto& name_particleType_tuple : particleTypes_)
202 topology_.particleTypes_.push_back(name_particleType_tuple.second);
203 nameToId[name_particleType_tuple.first] = nameToId.size();
206 topology_.particleTypeIdOfAllParticles_ =
207 extractParticleTypeQuantity<int>([&nameToId](const auto& data, auto& map) {
209 return nameToId[data.particleTypeName_];
212 detail::ParticleSequencer particleSequencer;
213 particleSequencer.build(molecules_);
214 topology_.particleSequencer_ = std::move(particleSequencer);
216 topology_.combinationRule_ = particleTypesInteractions_.getCombinationRule();
217 topology_.nonBondedInteractionMap_ = particleTypesInteractions_.generateTable();
219 topology_.interactionData_ = createInteractionData(topology_.particleSequencer_);
221 // Check whether there is any missing term in the particleTypesInteractions compared to the
222 // list of particletypes
223 for (const auto& particleType1 : particleTypes_)
225 for (const auto& particleType2 : particleTypes_)
227 auto interactionKey = std::make_tuple(ParticleTypeName(particleType1.first),
228 ParticleTypeName(particleType2.first));
229 if (topology_.nonBondedInteractionMap_.count(interactionKey) == 0)
231 std::string message =
232 formatString("Missing nonbonded interaction parameters for pair {} {}",
233 particleType1.first, particleType2.first);
234 throw InputException(message);
242 TopologyBuilder& TopologyBuilder::addMolecule(const Molecule& molecule, const int nMolecules)
245 * 1. Push-back a tuple of molecule type and nMolecules
246 * 2. Append exclusion list into the data structure
249 molecules_.emplace_back(molecule, nMolecules);
250 numParticles_ += nMolecules * molecule.numParticlesInMolecule();
252 auto particleTypesInMolecule = molecule.particleTypesMap();
254 for (const auto& name_type_tuple : particleTypesInMolecule)
256 // If we already have the particleType, we need to make
257 // sure that the type's parameters are actually the same
258 // otherwise we would overwrite them
259 if (particleTypes_.count(name_type_tuple.first) > 0)
261 if (!(particleTypes_.at(name_type_tuple.first) == name_type_tuple.second))
263 throw InputException("Differing ParticleTypes with identical names encountered");
268 // Note: insert does nothing if the key already exists
269 particleTypes_.insert(particleTypesInMolecule.begin(), particleTypesInMolecule.end());
274 void TopologyBuilder::addParticleTypesInteractions(const ParticleTypesInteractions& particleTypesInteractions)
276 particleTypesInteractions_.merge(particleTypesInteractions);
279 int Topology::numParticles() const
281 return numParticles_;
284 std::vector<real> Topology::getCharges() const
289 std::vector<ParticleType> Topology::getParticleTypes() const
291 return particleTypes_;
294 std::vector<int> Topology::getParticleTypeIdOfAllParticles() const
296 return particleTypeIdOfAllParticles_;
299 int Topology::sequenceID(MoleculeName moleculeName, int moleculeNr, ResidueName residueName, ParticleName particleName) const
301 return particleSequencer_(moleculeName, moleculeNr, residueName, particleName);
304 NonBondedInteractionMap Topology::getNonBondedInteractionMap() const
306 return nonBondedInteractionMap_;
309 ListedInteractionData Topology::getInteractionData() const
311 return interactionData_;
314 CombinationRule Topology::getCombinationRule() const
316 return combinationRule_;
319 gmx::ListOfLists<int> Topology::getGmxExclusions() const