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37 * Implements nblib Topology helpers
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/smalloc.h"
49 #include "nblib/exception.h"
50 #include "nblib/topologyhelpers.h"
51 #include "nblib/util/internal.h"
59 std::vector<gmx::ExclusionBlock> toGmxExclusionBlock(const std::vector<std::tuple<int, int>>& tupleList)
61 std::vector<gmx::ExclusionBlock> ret;
63 auto firstLowerThan = [](auto const& tup1, auto const& tup2) {
64 return std::get<0>(tup1) < std::get<0>(tup2);
67 // Note this is a programming error as all particles should exclude at least themselves and empty topologies are not allowed.
68 // Note also that this is also checked in the parent function with a more informative error message.
69 assert((!tupleList.empty() && "No exclusions found.\n"));
71 // initialize pair of iterators delimiting the range of exclusions for
72 // the first particle in the list
73 auto range = std::equal_range(std::begin(tupleList), std::end(tupleList), tupleList[0], firstLowerThan);
74 auto it1 = range.first;
75 auto it2 = range.second;
77 // loop over all exclusions in molecule, linear in tupleList.size()
78 while (it1 != std::end(tupleList))
80 gmx::ExclusionBlock localBlock;
81 // loop over all exclusions for current particle
82 for (; it1 != it2; ++it1)
84 localBlock.atomNumber.push_back(std::get<1>(*it1));
87 ret.push_back(localBlock);
89 // update the upper bound of the range for the next particle
90 if (it1 != end(tupleList))
92 it2 = std::upper_bound(it1, std::end(tupleList), *it1, firstLowerThan);
99 std::vector<gmx::ExclusionBlock> offsetGmxBlock(std::vector<gmx::ExclusionBlock> inBlock, int offset)
101 // shift particle numbers by offset
102 for (auto& localBlock : inBlock)
104 std::transform(std::begin(localBlock.atomNumber), std::end(localBlock.atomNumber),
105 std::begin(localBlock.atomNumber), [offset](auto i) { return i + offset; });
111 int ParticleSequencer::operator()(const MoleculeName& moleculeName,
113 const ResidueName& residueName,
114 const ParticleName& particleName) const
118 return data_.at(moleculeName).at(moleculeNr).at(residueName).at(particleName);
120 catch (const std::out_of_range& outOfRange)
122 // TODO: use string format function once we have it
123 if (moleculeName.value() == residueName.value())
125 printf("No particle %s in residue %s in molecule %s found\n", particleName.value().c_str(),
126 residueName.value().c_str(), moleculeName.value().c_str());
130 printf("No particle %s in molecule %s found\n", particleName.value().c_str(),
131 moleculeName.value().c_str());
134 throw InputException(outOfRange.what());
138 void ParticleSequencer::build(const std::vector<std::tuple<Molecule, int>>& moleculesList)
141 for (auto& molNumberTuple : moleculesList)
143 const Molecule& molecule = std::get<0>(molNumberTuple);
144 const size_t numMols = std::get<1>(molNumberTuple);
146 auto& moleculeMap = data_[molecule.name()];
148 for (size_t i = 0; i < numMols; ++i)
150 auto& moleculeNrMap = moleculeMap[i];
151 for (int j = 0; j < molecule.numParticlesInMolecule(); ++j)
153 moleculeNrMap[molecule.residueName(j)][molecule.particleName(j)] = currentID++;
161 std::tuple<std::vector<size_t>, std::vector<I>> eliminateDuplicateInteractions(const std::vector<I>& aggregatedInteractions)
163 std::vector<size_t> uniqueIndices(aggregatedInteractions.size());
164 std::vector<I> uniquInteractionsInstances;
165 // if there are no interactions of type B we're done now
166 if (aggregatedInteractions.empty())
168 return std::make_tuple(uniqueIndices, uniquInteractionsInstances);
171 // create 0,1,2,... sequence
172 std::iota(begin(uniqueIndices), end(uniqueIndices), 0);
174 std::vector<std::tuple<I, size_t>> enumeratedBonds(aggregatedInteractions.size());
175 // append each interaction with its index
176 std::transform(begin(aggregatedInteractions), end(aggregatedInteractions), begin(uniqueIndices),
177 begin(enumeratedBonds), [](I b, size_t i) { return std::make_tuple(b, i); });
179 auto sortKey = [](const auto& t1, const auto& t2) { return std::get<0>(t1) < std::get<0>(t2); };
180 // sort w.r.t bonds. the result will contain contiguous segments of identical bond instances
181 // the associated int indicates the original index of each BondType instance in the input vector
182 std::sort(begin(enumeratedBonds), end(enumeratedBonds), sortKey);
184 // initialize it1 and it2 to delimit first range of equal BondType instances
185 auto range = std::equal_range(begin(enumeratedBonds), end(enumeratedBonds), enumeratedBonds[0], sortKey);
186 auto it1 = range.first;
187 auto it2 = range.second;
189 // number of unique instances of BondType B = number of contiguous segments in enumeratedBonds =
190 // number of iterations in the outer while loop below
191 while (it1 != end(enumeratedBonds))
193 uniquInteractionsInstances.push_back(std::get<0>(*it1));
195 // loop over all identical BondType instances;
196 for (; it1 != it2; ++it1)
198 // we note down that the BondType instance at index <interactionIndex>
199 // can be found in the uniqueBondInstances container at index <uniqueBondInstances.size()>
200 int interactionIndex = std::get<1>(*it1);
201 uniqueIndices[interactionIndex] = uniquInteractionsInstances.size() - 1;
204 // Note it1 has been incremented and is now equal to it2
205 if (it1 != end(enumeratedBonds))
207 it2 = std::upper_bound(it1, end(enumeratedBonds), *it1, sortKey);
211 return make_tuple(uniqueIndices, uniquInteractionsInstances);
214 } // namespace detail