--- trunk/OOPSE/libmdtools/ForceFields.hpp 2003/04/15 20:40:04 500 +++ trunk/OOPSE/libmdtools/ForceFields.hpp 2003/10/28 16:03:37 829 @@ -5,8 +5,8 @@ #define STR_DEFINE(t, s) t = MK_STR(s) -#include -#include +#include +#include #include "Atom.hpp" #include "SimInfo.hpp" @@ -97,11 +97,11 @@ class TraPPE_ExFF : public ForceFields{ }; -class TraPPE_ExFF : public ForceFields{ +class DUFF : public ForceFields{ public: - TraPPE_ExFF(); - virtual ~TraPPE_ExFF(); + DUFF(); + virtual ~DUFF(); void readParams(); void cleanMe( void ); @@ -121,11 +121,11 @@ class LJ_FF : public ForceFields{ void fastForward( char* stopText, char* searchOwner ); }; -class LJ_FF : public ForceFields{ +class LJFF : public ForceFields{ public: - LJ_FF(); - virtual ~LJ_FF(); + LJFF(); + virtual ~LJFF(); void readParams(); @@ -146,6 +146,7 @@ class EAM_FF : public ForceFields{ void fastForward( char* stopText, char* searchOwner ); }; + class EAM_FF : public ForceFields{ public: @@ -166,10 +167,12 @@ class EAM_FF : public ForceFields{ (private) void initForceField( int ljMixRule ); + void calcRcut( void ); private: void fastForward( char* stopText, char* searchOwner ); - + + double eamRcut; }; #endif