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#include "UseTheForce/mpiForceField.h" |
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#endif |
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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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bond_pair(){} |
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bend_set* the_bends ) = 0; |
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virtual void initializeTorsions( int nTorsions, Torsion** torsionArray, |
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torsion_set* the_torsions ) = 0; |
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< |
virtual void initForceField( int ljMixRule ) = 0; |
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> |
virtual void initForceField() = 0; |
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virtual void initRestraints(); |
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virtual void dumpzAngle(); |
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virtual double getAtomTypeMass(char* atomType) = 0; |
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86 |
< |
void setFortranForceLoop( doForceLoop_TD fsub ){ |
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< |
fortranForceLoop = fsub; |
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< |
} |
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< |
|
86 |
> |
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protected: |
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89 |
< |
void initFortran( int ljMixPolicy, int useReactionField ); |
90 |
< |
doForceLoop_TD fortranForceLoop; |
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> |
void initFortran( int useReactionField ); |
90 |
> |
|
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FILE *frcFile; |
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SimInfo* entry_plug; |
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void initializeTorsions( int nTorsions, Torsion** torsionArray, |
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torsion_set* the_torsions ); |
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|
122 |
< |
void initForceField( int ljMixRule ); |
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> |
void initForceField(); |
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double getAtomTypeMass(char* atomType); |
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private: |
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void initializeTorsions( int nTorsions, Torsion** torsionArray, |
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torsion_set* the_torsions ); |
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|
148 |
< |
void initForceField( int ljMixRule ); |
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> |
void initForceField( ); |
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double getAtomTypeMass(char* atomType); |
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private: |
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void initializeTorsions( int nTorsions, Torsion** torsionArray, |
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torsion_set* the_torsions ); |
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176 |
< |
void initForceField( int ljMixRule ); |
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> |
void initForceField(); |
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void calcRcut( void ); |
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double getAtomTypeMass(char* atomType); |
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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 ); |
202 |
< |
void initForceField( int ljMixRule ); |
202 |
> |
void initForceField(); |
203 |
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double getAtomTypeMass(char* atomType); |
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205 |
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private: |
228 |
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void initializeTorsions( int nTorsions, Torsion** torsionArray, |
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torsion_set* the_torsions ); |
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231 |
< |
void initForceField( int ljMixRule ); |
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> |
void initForceField(); |
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233 |
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void calcRcut( void ); |
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double getAtomTypeMass(char* atomType); |