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#ifndef __FORCEFIELDS_H__ |
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#define __FORCEFIELDS_H__ |
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|
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#include <cstdio> |
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#include <cstdlib> |
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|
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#include "Atom.hpp" |
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#include "SimInfo.hpp" |
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|
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#ifdef IS_MPI |
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#include "mpiForceField.h" |
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#endif |
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|
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class bond_pair{ |
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public: |
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bond_pair(){} |
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~bond_pair(){} |
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|
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int a; |
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int b; |
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}; |
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|
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class bend_set{ |
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public: |
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bend_set(){} |
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~bend_set(){} |
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|
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int a; |
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int b; |
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int c; |
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}; |
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|
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class torsion_set{ |
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public: |
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torsion_set(){} |
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~torsion_set(){} |
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|
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int a; |
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int b; |
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int c; |
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int d; |
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}; |
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|
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// typedef struct{ |
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// int a, b; |
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// } bond_pair; |
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|
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// typedef struct{ |
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// int a, b, c; |
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// } bend_set; |
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|
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// typedef struct{ |
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// int a, b, c, d; |
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// } torsion_set; |
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|
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|
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class ForceFields{ |
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|
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public: |
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ForceFields(){ frcFile = NULL; entry_plug = NULL; } |
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virtual ~ForceFields(){} |
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|
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void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; } |
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virtual void initializeAtoms( void ) = 0; |
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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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|
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protected: |
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|
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void ffError( char* errMsg ){ |
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|
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#ifdef IS_MPI |
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ffInterfaceExit( errMsg ); |
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#else |
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fprintf( stderr, "%s\n", errMsg ); |
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exit(0); |
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#endif |
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} |
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|
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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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}; |
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|
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class TraPPEFF : public ForceFields{ |
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|
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public: |
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TraPPEFF(); |
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virtual ~TraPPEFF(); |
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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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}; |
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|
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class DipoleTestFF : public ForceFields{ |
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|
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public: |
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DipoleTestFF(); |
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virtual ~DipoleTestFF(); |
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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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}; |
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|
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class TraPPE_ExFF : public ForceFields{ |
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|
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public: |
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TraPPE_ExFF(); |
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virtual ~TraPPE_ExFF(); |
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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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}; |
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|
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#endif |
