MTK++ Latest version: 0.2.0

amberTorsion.h
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00001 
00033 #ifndef AMBERTORSION_H
00034 #define AMBERTORSION_H
00035 
00036 namespace MTKpp
00037 {
00038 
00039 class amber;
00040 
00041 // ============================================================
00042 // Class : amberTorsion()
00043 // ------------------------------------------------------------
00058 // ============================================================
00059 class amberTorsion
00060 {
00061 public:
00065     amberTorsion();
00066 
00071     amberTorsion(amber* pAmber);
00072 
00076     virtual ~amberTorsion();
00077 
00082     double calculateE(int i);
00083 
00088     double calculateG(int i);
00089 
00090 protected: // FUNCTIONS
00107     inline double torsion(double x1, double y1, double z1,
00108                           double x2, double y2, double z2,
00109                           double x3, double y3, double z3,
00110                           double x4, double y4, double z4);
00111 
00112 protected:
00114     double         energy;
00115 
00117     amber*         pAmber;
00118 };
00119 
00120 } // MTKpp namespace
00121 
00122 #endif // AMBERTORSION_H
00123 

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