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#include <stdlib.h> |
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#include <math.h> |
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< |
#include "Atom.hpp" |
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< |
#include "SimInfo.hpp" |
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< |
#include "StuntDouble.hpp" |
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> |
#include "primitives/Atom.hpp" |
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> |
#include "brains/SimInfo.hpp" |
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> |
#include "primitives/StuntDouble.hpp" |
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#ifdef IS_MPI |
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< |
#include "mpiForceField.h" |
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> |
#include "UseTheForce/mpiForceField.h" |
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#endif |
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|
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< |
#include "fForceField.h" |
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< |
#include "fortranWrapDefines.hpp" |
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> |
#include "UseTheForce/fForceField.h" |
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> |
//#include "UseTheForce/fortranWrapDefines.hpp" |
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class bond_pair{ |
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public: |
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virtual double getAtomTypeMass(char* atomType) = 0; |
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< |
void setFortranForceLoop( doForceLoop_TD fsub ){ |
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< |
fortranForceLoop = fsub; |
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< |
} |
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< |
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> |
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protected: |
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void initFortran( int ljMixPolicy, int useReactionField ); |
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< |
doForceLoop_TD fortranForceLoop; |
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> |
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FILE *frcFile; |
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SimInfo* entry_plug; |
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}; |
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+ |
class Shapes_FF : public ForceFields{ |
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public: |
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+ |
Shapes_FF(); |
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+ |
Shapes_FF(char* the_variant); |
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virtual ~Shapes_FF(); |
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void readParams(); |
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+ |
void cleanMe( void ); |
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|
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+ |
void initializeAtoms( int nAtoms, Atom** atomArray ); |
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+ |
void initializeBonds( int nBonds, Bond** bondArray, |
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bond_pair* the_bonds ); |
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+ |
void initializeBends( int nBends, Bend** bendArray, |
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bend_set* the_bends ); |
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+ |
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
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torsion_set* the_torsions ); |
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|
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+ |
void initForceField( int ljMixRule ); |
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+ |
void calcRcut( void ); |
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+ |
double getAtomTypeMass(char* atomType); |
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private: |
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|
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+ |
void fastForward( char* stopText, char* searchOwner ); |
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+ |
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+ |
double shapesRcut; |
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}; |
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#endif |
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