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37 * Declares nblib ParticleTypes
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>
48 #ifndef NBLIB_PARTICLETYPE_H
49 #define NBLIB_PARTICLETYPE_H
53 #include "nblib/util/util.hpp"
54 #include "nblib/basicdefinitions.h"
58 class TopologyBuilder;
60 //! Named type for particle type name
61 using ParticleTypeName = StrongType<std::string, struct ParticleTypeNameParameter>;
62 //! Named type for particle mass
63 using Mass = StrongType<real, struct MassParameter>;
65 // Shorthand for a map used for looking up non-bonded parameters using particle types
66 //! Named type for the C6 parameter in the Lennard-Jones potential
67 using C6 = StrongType<real, struct C6Parameter>;
68 //! Named type for the C12 parameter in the Lennard-Jones potential
69 using C12 = StrongType<real, struct C12Parameter>;
71 /*! \brief Class that represents the particle type.
73 * The particle type is used in lookup tables for masses, non-bonded parameters, etc.
74 * Every particle has to assigned an atom type.
76 class ParticleType final
79 /*! \brief Constructor with explicit name and mass specification.
81 * \param[in] name The unique name to reference the particle type.
82 * \param[in] mass The mass of the particle of this type.
84 ParticleType(ParticleTypeName name, Mass mass);
87 [[nodiscard]] ParticleTypeName name() const;
90 [[nodiscard]] Mass mass() const;
94 ParticleTypeName name_;
99 /*! \brief Comparison operator
101 * \param[in] a First type.
102 * \param[in] b Second type.
103 * \returns If the types are identical.
105 bool operator==(const ParticleType& a, const ParticleType& b);
108 #endif // NBLIB_PARTICLETYPE_H