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#include "mpiForceField.h" |
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#endif |
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#include <fortranWrapDefines.hpp> |
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class bond_pair{ |
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public: |
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bond_pair(){} |
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virtual void initializeBonds( bond_pair* the_bonds ) = 0; |
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virtual void initializeBends( bend_set* the_bends ) = 0; |
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virtual void initializeTorsions( torsion_set* the_torsions ) = 0; |
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virtual void doForces( int calcPot ) = 0; |
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virtual void doForces( int calcPot ); |
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void setFortranForceLoop( void (*fsub) doForceLoopList ){ |
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fortranForceLoop = fsub; |
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} |
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protected: |
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void initFortran( void ); |
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void (*fortranForceLoop) doForceLoopList; |
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FILE *frcFile; |
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SimInfo* entry_plug; |
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void initializeBonds( bond_pair* the_bonds ); |
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void initializeBends( bend_set* the_bends ); |
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void initializeTorsions( torsion_set* the_torsions ); |
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void doForces( int ) {} |
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}; |
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void initializeBonds( bond_pair* the_bonds ); |
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void initializeBends( bend_set* the_bends ); |
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void initializeTorsions( torsion_set* the_torsions ); |
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void doForces( int ) {} |
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}; |
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class TraPPE_ExFF : public ForceFields{ |
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void initializeBonds( bond_pair* the_bonds ); |
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void initializeBends( bend_set* the_bends ); |
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void initializeTorsions( torsion_set* the_torsions ); |
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void doForces( int ) {} |
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private: |
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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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void initializeBonds( bond_pair* the_bonds ); |
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void initializeBends( bend_set* the_bends ); |
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void initializeTorsions( torsion_set* the_torsions ); |
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void setLJfortran( void (*fortranSub)( double* positionArray, |
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double* forceArray, |
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double* potentialEnergy, |
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double* tau, |
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short int* doPotentialCalc, |
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int* isError ) ){ |
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doLJfortran = fortranSub; |
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} |
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void doForces( int ); |
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private: |
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void fastForward( char* stopText, char* searchOwner ); |
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// set our sister fortran module's function to be our own. |
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void wrapMe( void ); |
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void (*doLJfortran)( double* positionArray, |
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double* forceArray, |
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double* potentialEnergy, |
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double* tau, |
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short int* doPotentialCalc, |
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int* isError ); |
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void initFortran( void ); |
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}; |
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class LJ_FF : public ForceFields{ |
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// class SSD_FF : public ForceFields{ |
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public: |
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SSD_FF(); |
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virtual ~SSD_FF(); |
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> |
// public: |
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> |
// SSD_FF(); |
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> |
// virtual ~SSD_FF(); |
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|
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< |
void initializeAtoms( void ); |
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< |
void initializeBonds( bond_pair* the_bonds ); |
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< |
void initializeBends( bend_set* the_bends ); |
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< |
void initializeTorsions( torsion_set* the_torsions ); |
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< |
void setSSDfortran( void (*fortranSub)( double* positionArray, |
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< |
double* forceArray, |
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< |
double* potentialEnergy, |
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< |
short int* doPotentialCalc ) ){ |
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< |
doSSDfortran = fortranSub; |
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} |
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< |
void doForces( int ); |
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> |
// void initializeAtoms( void ); |
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> |
// void initializeBonds( bond_pair* the_bonds ); |
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> |
// void initializeBends( bend_set* the_bends ); |
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> |
// void initializeTorsions( torsion_set* the_torsions ); |
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> |
// void setSSDfortran( void (*fortranSub)( double* positionArray, |
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> |
// double* forceArray, |
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> |
// double* potentialEnergy, |
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> |
// short int* doPotentialCalc ) ){ |
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> |
// doSSDfortran = fortranSub; |
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> |
// } |
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> |
// void doForces( int ); |
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private: |
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> |
// private: |
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< |
void fastForward( char* stopText, char* searchOwner ); |
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> |
// void fastForward( char* stopText, char* searchOwner ); |
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< |
// set our sister fortran module's function to be our own. |
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< |
void wrapMe( void ); |
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< |
void (*doSSDfortran)( double* positionArray, |
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< |
double* forceArray, |
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< |
double* potentialEnergy, |
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< |
short int* doPotentialCalc ); |
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< |
void initFortran( void ); |
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< |
}; |
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> |
// // set our sister fortran module's function to be our own. |
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> |
// void wrapMe( void ); |
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> |
// void (*doSSDfortran)( double* positionArray, |
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> |
// double* forceArray, |
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> |
// double* potentialEnergy, |
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> |
// short int* doPotentialCalc ); |
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> |
// void initFortran( void ); |
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> |
// }; |
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|
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#endif |