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35 /*! \inpublicapi \file
37 * Implements nblib particle-types interactions
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_INTERACTIONS_H
46 #define NBLIB_INTERACTIONS_H
50 #include <unordered_map>
52 #include "nblib/kerneloptions.h"
53 #include "nblib/particletype.h"
54 #include "nblib/util/util.hpp"
59 using NonBondedInteractionMapImpl =
60 std::map<std::tuple<ParticleTypeName, ParticleTypeName>, std::tuple<C6, C12>>;
62 //! Map used for looking up non-bonded parameters using particle types
63 class NonBondedInteractionMap final
66 using NamePairTuple = std::tuple<ParticleTypeName, ParticleTypeName>;
67 using ComboParameters = std::tuple<C6, C12>;
68 using InteractionMap = std::map<NamePairTuple, ComboParameters>;
69 InteractionMap interactionMap_;
72 void setInteractions(const ParticleTypeName&, const ParticleTypeName&, const C6, const C12);
73 size_t count(const NamePairTuple&);
75 [[nodiscard]] C6 getC6(const ParticleTypeName&, const ParticleTypeName&) const;
76 [[nodiscard]] C12 getC12(const ParticleTypeName&, const ParticleTypeName&) const;
78 InteractionMap::iterator begin() { return interactionMap_.begin(); }
79 InteractionMap::iterator end() { return interactionMap_.end(); }
82 /*! \brief Non-Bonded Interactions between Particle Types
87 * A class to hold a mapping between pairs of particle types and the non-bonded
88 * interactions between them. One may add the non-bonded parameters, namely the
89 * C6/C12 params for each particle type individually and construct a pair-wise
90 * mapping using combination rules or manually specify the parameters between
94 class ParticleTypesInteractions final
97 //! Initialized with the default geometric combination rule
98 explicit ParticleTypesInteractions(CombinationRule = CombinationRule::Geometric);
100 //! Specify non-bonded params of a particle type
101 ParticleTypesInteractions& add(const ParticleTypeName& particleTypeName, C6 c6, C12 c12);
103 //! Specify the non-bonded params of a specific pair of particle types
104 ParticleTypesInteractions& add(const ParticleTypeName& particleTypeName1,
105 const ParticleTypeName& particleTypeName2,
109 //! Generate table based on the parameters stored
110 [[nodiscard]] NonBondedInteractionMap generateTable() const;
112 //! Get combination rule enabled in this object
113 [[nodiscard]] CombinationRule getCombinationRule() const;
115 //! Merge with the information stored in another ParticleTypesInteractions object
116 void merge(const ParticleTypesInteractions&);
119 CombinationRule combinationRule_;
121 std::map<ParticleTypeName, std::tuple<C6, C12>> singleParticleInteractionsMap_;
122 std::map<std::tuple<ParticleTypeName, ParticleTypeName>, std::tuple<C6, C12>> twoParticlesInteractionsMap_;
126 #endif // NBLIB_INTERACTIONS_H