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35 /*! \file
36  * \brief
37  * Declares nblib ParticleTypes
38  *
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>
44  *
45  * \inpublicapi
46  * \ingroup nblib
47  */
48 #ifndef NBLIB_PARTICLETYPE_H
49 #define NBLIB_PARTICLETYPE_H
50 
51 #include <string>
52 
53 #include "nblib/util/util.hpp"
54 #include "nblib/basicdefinitions.h"
55 
56 namespace nblib
57 {
58 class TopologyBuilder;
59 
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>;
64 
65 /*! \brief Class that represents the particle type.
66  *
67  * The particle type is used in lookup tables for masses, non-bonded parameters, etc.
68  * Every particle has to assigned an atom type.
69  */
70 class ParticleType final
71 {
72 public:
73     /*! \brief Constructor with explicit name and mass specification.
74      *
75      * \param[in] name The unique name to reference the particle type.
76      * \param[in] mass The mass of the particle of this type.
77      */
78     ParticleType(ParticleTypeName name, Mass mass);
79 
80     //! Get the type name
81     [[nodiscard]] ParticleTypeName name() const;
82 
83     //! Get the mass
84     [[nodiscard]] Mass mass() const;
85 
86 private:
87     //! The name
88     ParticleTypeName name_;
89     //! The mass
90     Mass mass_;
91 };
92 
93 /*! \brief Comparison operator
94  *
95  * \param[in] a First type.
96  * \param[in] b Second type.
97  * \returns If the types are identical.
98  */
99 bool operator==(const ParticleType& a, const ParticleType& b);
100 
101 } // namespace nblib
102 #endif // NBLIB_PARTICLETYPE_H
103