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35 /*! \inpublicapi \file
37 * Implements helper functions needed for the nblib topology
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>
45 #ifndef NBLIB_TOPOLOGY_HELPERS_H
46 #define NBLIB_TOPOLOGY_HELPERS_H
49 #include <unordered_map>
52 #include "gromacs/utility/listoflists.h"
53 #include "nblib/listed_forces/traits.h"
54 #include "nblib/molecules.h"
58 struct ExclusionBlock;
67 //! Converts tuples of particle indices to exclude to the gmx::ExclusionBlock format
68 std::vector<gmx::ExclusionBlock> toGmxExclusionBlock(const std::vector<std::tuple<int, int>>& tupleList);
70 //! Add offset to all indices in inBlock
71 std::vector<gmx::ExclusionBlock> offsetGmxBlock(std::vector<gmx::ExclusionBlock> inBlock, int offset);
75 * Extract all interactions of type I from a vector of molecules. The second argument tuple element
76 * specifies multiples of the molecule given as first tuple element. Let (S, I) denote the return
77 * value tuple. Then J[i] = I[S[i]] for all i in 0...S.size() is the full sequence of BondType
78 * instances as they occur in the input tuple
82 std::tuple<std::vector<size_t>, std::vector<I>>
83 collectInteractions(const std::vector<std::tuple<Molecule, int>>&);
85 #define COLLECT_BONDS_EXTERN_TEMPLATE(x) \
86 extern template std::tuple<std::vector<size_t>, std::vector<x>> collectInteractions( \
87 const std::vector<std::tuple<Molecule, int>>&);
88 MAP(COLLECT_BONDS_EXTERN_TEMPLATE, SUPPORTED_TWO_CENTER_TYPES)
89 #undef COLLECT_BONDS_EXTERN_TEMPLATE
93 * Return a list of unique BondType instances U and an index list S of size aggregatedBonds.size()
94 * such that the BondType instance at aggregatedBonds[i] is equal to U[S[i]]
95 * returns std::tuple(S, U)
99 std::tuple<std::vector<size_t>, std::vector<I>> eliminateDuplicateInteractions(const std::vector<I>& collectedBonds);
101 /// \cond DO_NOT_DOCUMENT
102 #define ELIMINATE_DUPLICATE_EXTERN_TEMPLATE(x) \
103 extern template std::tuple<std::vector<size_t>, std::vector<x>> eliminateDuplicateInteractions( \
104 const std::vector<x>& collectedBonds);
105 MAP(ELIMINATE_DUPLICATE_EXTERN_TEMPLATE, SUPPORTED_LISTED_TYPES)
106 #undef ELIMINATE_DUPLICATE_EXTERN_TEMPLATE
109 //! Helper class for Topology to keep track of particle IDs
110 class ParticleSequencer
112 //! Alias for storing by (molecule name, molecule nr, residue name, particle name)
113 using DataType = std::unordered_map<
115 std::unordered_map<int, std::unordered_map<std::string, std::unordered_map<std::string, int>>>>;
118 //! Build sequence from a list of molecules
119 void build(const std::vector<std::tuple<Molecule, int>>& moleculesList);
121 //! Access ID by (molecule name, molecule nr, residue name, particle name)
122 int operator()(const MoleculeName&, int, const ResidueName&, const ParticleName&) const;
130 std::vector<CoordinateIndex<B>> sequenceIDs(const std::vector<std::tuple<Molecule, int>>&,
131 const detail::ParticleSequencer&);
133 /// \cond DO_NOT_DOCUMENT
134 #define SEQUENCE_PAIR_ID_EXTERN_TEMPLATE(x) \
135 extern template std::vector<CoordinateIndex<x>> sequenceIDs<x>( \
136 const std::vector<std::tuple<Molecule, int>>&, const detail::ParticleSequencer&);
137 MAP(SEQUENCE_PAIR_ID_EXTERN_TEMPLATE, SUPPORTED_LISTED_TYPES)
138 #undef SEQUENCE_PAIR_ID_EXTERN_TEMPLATE
141 } // namespace detail
145 #endif // NBLIB_TOPOLOGY_HELPERS_H