1 /* -*- c++ -*- */
2 #ifndef LENNARDJONESPARAMETERS_H
3 #define LENNARDJONESPARAMETERS_H
4 
5 #include "Real.h"
6 
7 namespace ProtoMol {
8   //_________________________________________________________________ LennardJonesParameters
9 
10   /// The Lennard-Jones parameters for one pair of atom types.
11   struct LennardJonesParameters {
12 
13   public:
LennardJonesParametersLennardJonesParameters14     LennardJonesParameters():A(0.0),B(0.0),A14(0.0),B14(0.0){};
LennardJonesParametersLennardJonesParameters15     LennardJonesParameters(Real a, Real b):A(a),B(b),A14(0.0),B14(0.0){};
LennardJonesParametersLennardJonesParameters16     LennardJonesParameters(Real a, Real b, Real a14, Real b14):A(a),B(b),A14(a14),B14(b14){};
17 
18     Real A,B;
19     ///< The non-1-4 parameters for these atom types.
20 
21     Real A14,B14;
22     ///< The 1-4 parameters for these atom types.
23   };
24 
25 }
26 #endif /* not LENNARDJONESPARAMETERS_H */
27