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#define STR_DEFINE(t, s) t = MK_STR(s) |
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< |
#include <cstdio> |
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< |
#include <cstdlib> |
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#include <stdio.h> |
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> |
#include <stdlib.h> |
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#include "Atom.hpp" |
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#include "SimInfo.hpp" |
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virtual void calcRcut( void ); |
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virtual void doForces( int calcPot, int calcStress ); |
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< |
void setFortranForceLoop( void (*fsub) doForceLoopList ){ |
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> |
void setFortranForceLoop( doForceLoop_TD fsub ){ |
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fortranForceLoop = fsub; |
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} |
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protected: |
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void initFortran( int ljMixPolicy, int useReactionField ); |
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void (*fortranForceLoop) doForceLoopList; |
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doForceLoop_TD fortranForceLoop; |
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FILE *frcFile; |
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SimInfo* entry_plug; |
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}; |
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class TraPPE_ExFF : public ForceFields{ |
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> |
class DUFF : public ForceFields{ |
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public: |
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< |
TraPPE_ExFF(); |
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< |
virtual ~TraPPE_ExFF(); |
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> |
DUFF(); |
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virtual ~DUFF(); |
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void readParams(); |
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void cleanMe( void ); |
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void fastForward( char* stopText, char* searchOwner ); |
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}; |
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< |
class LJ_FF : public ForceFields{ |
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> |
class LJFF : public ForceFields{ |
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public: |
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< |
LJ_FF(); |
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< |
virtual ~LJ_FF(); |
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> |
LJFF(); |
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virtual ~LJFF(); |
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void readParams(); |
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void fastForward( char* stopText, char* searchOwner ); |
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}; |
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+ |
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class EAM_FF : public ForceFields{ |
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public: |
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void initForceField( int ljMixRule ); |
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+ |
void calcRcut( void ); |
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private: |
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void fastForward( char* stopText, char* searchOwner ); |
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< |
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> |
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> |
double eamRcut; |
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}; |
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#endif |