00001 // 00002 // Copyright (C) 2004-2006 Rational Discovery LLC 00003 // 00004 // @@ All Rights Reserved @@ 00005 // 00006 #ifndef __RD_FFCONTRIB_H__ 00007 #define __RD_FFCONTRIB_H__ 00008 00009 namespace ForceFields { 00010 class ForceField; 00011 00012 //! abstract base class for contributions to ForceFields 00013 class ForceFieldContrib { 00014 public: 00015 ForceFieldContrib() : dp_forceField(0) {}; 00016 virtual ~ForceFieldContrib() {}; 00017 00018 //! returns our contribution to the energy of a position 00019 virtual double getEnergy(double *pos) const = 0; 00020 00021 //! calculates our contribution to the gradients of a position 00022 virtual void getGrad(double *pos,double *grad) const = 0; 00023 00024 protected: 00025 ForceField *dp_forceField; //!< our owning ForceField 00026 }; 00027 00028 } 00029 00030 #endif
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