2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2020, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
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),
89 std::end(offsetExclusions),
90 std::back_inserter(exclusionBlockGlobal));
92 particleNumberOffset += molecule.numParticlesInMolecule();
96 gmx::ListOfLists<int> exclusionsListOfListsGlobal;
97 for (const auto& block : exclusionBlockGlobal)
99 exclusionsListOfListsGlobal.pushBack(block.atomNumber);
102 return exclusionsListOfListsGlobal;
105 ListedInteractionData TopologyBuilder::createInteractionData(const detail::ParticleSequencer& particleSequencer)
107 ListedInteractionData interactionData;
109 // this code is doing the compile time equivalent of
110 // for (int i = 0; i < interactionData.size(); ++i)
111 // create(get<i>(interactionData));
113 auto create = [this, &particleSequencer](auto& interactionDataElement) {
114 using InteractionType = typename std::decay_t<decltype(interactionDataElement)>::type;
116 // first compression stage: each bond per molecule listed once,
117 // eliminates duplicates from multiple identical molecules
118 auto compressedDataStage1 = detail::collectInteractions<InteractionType>(this->molecules_);
119 auto& expansionArrayStage1 = std::get<0>(compressedDataStage1);
120 auto& moleculeInteractions = std::get<1>(compressedDataStage1);
122 // second compression stage: recognize bond duplicates among bonds from all molecules put together
123 auto compressedDataStage2 = detail::eliminateDuplicateInteractions(moleculeInteractions);
124 auto& expansionArrayStage2 = std::get<0>(compressedDataStage2);
125 auto& uniqueInteractionInstances = std::get<1>(compressedDataStage2);
127 // combine stage 1 + 2 expansion arrays
128 std::vector<size_t> expansionArray(expansionArrayStage1.size());
129 std::transform(begin(expansionArrayStage1),
130 end(expansionArrayStage1),
131 begin(expansionArray),
132 [& S2 = expansionArrayStage2](size_t S1Element) { return S2[S1Element]; });
134 // add data about InteractionType instances
135 interactionDataElement.parameters = std::move(uniqueInteractionInstances);
137 interactionDataElement.indices.resize(expansionArray.size());
138 // coordinateIndices contains the particle sequence IDs of all interaction coordinates of type <BondType>
139 auto coordinateIndices = detail::sequenceIDs<InteractionType>(this->molecules_, particleSequencer);
140 // zip coordinateIndices(i,j,...) + expansionArray(k) -> interactionDataElement.indices(i,j,...,k)
141 std::transform(begin(coordinateIndices),
142 end(coordinateIndices),
143 begin(expansionArray),
144 begin(interactionDataElement.indices),
145 [](auto coordinateIndex, auto interactionIndex) {
146 std::array<int, coordinateIndex.size() + 1> ret{ 0 };
147 for (int i = 0; i < int(coordinateIndex.size()); ++i)
149 ret[i] = coordinateIndex[i];
151 ret[coordinateIndex.size()] = interactionIndex;
156 for_each_tuple(create, interactionData);
158 return interactionData;
161 template<typename T, class Extractor>
162 std::vector<T> TopologyBuilder::extractParticleTypeQuantity(Extractor&& extractor)
164 auto& moleculesList = molecules_;
168 ret.reserve(numParticles_);
170 for (auto& molNumberTuple : moleculesList)
172 Molecule& molecule = std::get<0>(molNumberTuple);
173 size_t numMols = std::get<1>(molNumberTuple);
175 for (size_t i = 0; i < numMols; ++i)
177 for (auto& particleData : molecule.particleData())
179 auto particleTypesMap = molecule.particleTypesMap();
180 ret.push_back(extractor(particleData, particleTypesMap));
188 Topology TopologyBuilder::buildTopology()
190 assert((!(numParticles_ < 0) && "It should not be possible to have negative particles"));
191 if (numParticles_ == 0)
193 throw InputException("You cannot build a topology with no particles");
195 topology_.numParticles_ = numParticles_;
197 topology_.exclusions_ = createExclusionsListOfLists();
198 topology_.charges_ = extractParticleTypeQuantity<real>([](const auto& data, auto& map) {
203 // map unique ParticleTypes to IDs
204 std::unordered_map<std::string, int> nameToId;
205 for (auto& name_particleType_tuple : particleTypes_)
207 topology_.particleTypes_.push_back(name_particleType_tuple.second);
208 nameToId[name_particleType_tuple.first] = nameToId.size();
211 topology_.particleTypeIdOfAllParticles_ =
212 extractParticleTypeQuantity<int>([&nameToId](const auto& data, auto& map) {
214 return nameToId[data.particleTypeName_];
217 detail::ParticleSequencer particleSequencer;
218 particleSequencer.build(molecules_);
219 topology_.particleSequencer_ = std::move(particleSequencer);
221 topology_.combinationRule_ = particleTypesInteractions_.getCombinationRule();
222 topology_.nonBondedInteractionMap_ = particleTypesInteractions_.generateTable();
224 topology_.interactionData_ = createInteractionData(topology_.particleSequencer_);
226 // Check whether there is any missing term in the particleTypesInteractions compared to the
227 // list of particletypes
228 for (const auto& particleType1 : particleTypes_)
230 for (const auto& particleType2 : particleTypes_)
232 auto interactionKey = std::make_tuple(ParticleTypeName(particleType1.first),
233 ParticleTypeName(particleType2.first));
234 if (topology_.nonBondedInteractionMap_.count(interactionKey) == 0)
236 std::string message =
237 formatString("Missing nonbonded interaction parameters for pair {} {}",
239 particleType2.first);
240 throw InputException(message);
248 TopologyBuilder& TopologyBuilder::addMolecule(const Molecule& molecule, const int nMolecules)
251 * 1. Push-back a tuple of molecule type and nMolecules
252 * 2. Append exclusion list into the data structure
255 molecules_.emplace_back(molecule, nMolecules);
256 numParticles_ += nMolecules * molecule.numParticlesInMolecule();
258 auto particleTypesInMolecule = molecule.particleTypesMap();
260 for (const auto& name_type_tuple : particleTypesInMolecule)
262 // If we already have the particleType, we need to make
263 // sure that the type's parameters are actually the same
264 // otherwise we would overwrite them
265 if (particleTypes_.count(name_type_tuple.first) > 0)
267 if (!(particleTypes_.at(name_type_tuple.first) == name_type_tuple.second))
269 throw InputException("Differing ParticleTypes with identical names encountered");
274 // Note: insert does nothing if the key already exists
275 particleTypes_.insert(particleTypesInMolecule.begin(), particleTypesInMolecule.end());
280 void TopologyBuilder::addParticleTypesInteractions(const ParticleTypesInteractions& particleTypesInteractions)
282 particleTypesInteractions_.merge(particleTypesInteractions);
285 int Topology::numParticles() const
287 return numParticles_;
290 std::vector<real> Topology::getCharges() const
295 std::vector<ParticleType> Topology::getParticleTypes() const
297 return particleTypes_;
300 std::vector<int> Topology::getParticleTypeIdOfAllParticles() const
302 return particleTypeIdOfAllParticles_;
305 int Topology::sequenceID(MoleculeName moleculeName, int moleculeNr, ResidueName residueName, ParticleName particleName) const
307 return particleSequencer_(moleculeName, moleculeNr, residueName, particleName);
310 NonBondedInteractionMap Topology::getNonBondedInteractionMap() const
312 return nonBondedInteractionMap_;
315 ListedInteractionData Topology::getInteractionData() const
317 return interactionData_;
320 CombinationRule Topology::getCombinationRule() const
322 return combinationRule_;
325 gmx::ListOfLists<int> Topology::getGmxExclusions() const