MTK++ Latest version: 0.2.0

amberImproper.h
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00001 
00033 #ifndef AMBERIMPROPER_H
00034 #define AMBERIMPROPER_H
00035 
00036 namespace MTKpp
00037 {
00038 
00039 class amber;
00040 
00041 // ============================================================
00042 // Class : amberImproper()
00043 // ------------------------------------------------------------
00058 // ============================================================
00059 class amberImproper
00060 {
00061 public:
00065     amberImproper();
00066 
00071     amberImproper(amber* pAmber);
00072 
00076     virtual ~amberImproper();
00077 
00082     double calculateE();
00083 
00088     double calculateG();
00089 
00090 protected: // FUNCTIONS
00107     double improper(double x1, double y1, double z1, double x2, double y2, double z2,
00108                     double x3, double y3, double z3, double x4, double y4, double z4);
00109 
00110 protected: // DATA
00112     double         energy;
00113 
00115     amber*         pAmber;
00116 };
00117 
00118 } // MTKpp namespace
00119 
00120     //double calculateE(collection*);
00121     //double calculateE(molecule*);
00122     //double calculateG(collection*);
00123     //double calculateG(molecule*);
00124     //double calculateG(submolecule*);
00125     //typedef std::map<int, Improper*>::iterator ImproperMapIterator;
00126     //std::map<int, Improper*>      moleculeImproperMap;
00127     //std::vector<molecule*>    moleculeList;
00128 
00129     //collection*    pCollection;
00130     //molecule*      pMolecule;
00131     //submolecule*   pSubMolecule;
00132     //Improper*      pImproper;
00133     //parameters*    pParameters;
00134     //improperParam* pImproperParam;
00135     //std::vector<improperParam*> improperParamList;
00136     //typedef std::vector<improperParam*>::iterator improperParamIterator;
00137 
00138 #endif // amberImproper_H
00139 

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