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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 ~ForceFields(){} |
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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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virtual void readParams( void ) = 0; |
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virtual void cleanMe( void ) = 0; |
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virtual void initializeAtoms( int nAtoms, Atom** atomArray ) = 0; |
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virtual void initializeBonds( int nBonds, Bond** bondArray, |
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bond_pair* the_bonds ) = 0; |
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virtual void initializeBends( int nBends, Bend** bendArray, |
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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 calcRcut( void ); |
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virtual void setRcut( double LJrcut ); |
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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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int lineNum; |
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char readLine[500]; |
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char* eof_test; |
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double bigSigma; |
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}; |
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class TraPPEFF : public ForceFields{ |
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class DUFF : public ForceFields{ |
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public: |
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TraPPEFF(); |
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virtual ~TraPPEFF(); |
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void initializeAtoms( void ); |
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void initForceField( int ljMixRule ) {} |
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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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DUFF(); |
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virtual ~DUFF(); |
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void readParams(); |
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void cleanMe( void ); |
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class DipoleTestFF : public ForceFields{ |
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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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public: |
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DipoleTestFF(); |
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virtual ~DipoleTestFF(); |
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void initForceField( int ljMixRule ); |
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private: |
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void initializeAtoms( void ); |
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void initForceField( int ljMixRule ) {} |
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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 fastForward( char* stopText, char* searchOwner ); |
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}; |
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class TraPPE_ExFF : public ForceFields{ |
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class LJFF : public ForceFields{ |
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public: |
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TraPPE_ExFF(); |
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virtual ~TraPPE_ExFF(); |
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LJFF(); |
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virtual ~LJFF(); |
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void initializeAtoms( void ); |
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void readParams(); |
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void cleanMe( void ); |
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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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void initForceField( int ljMixRule ); |
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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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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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class EAM_FF : public ForceFields{ |
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public: |
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LJ_FF(); |
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virtual ~LJ_FF(); |
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EAM_FF(); |
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virtual ~EAM_FF(); |
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void initializeAtoms( void ); |
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void readParams(); |
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void cleanMe( void ); |
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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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void initForceField( int ljMixRule ); |
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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 calcRcut( void ); |
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private: |
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void fastForward( char* stopText, char* searchOwner ); |
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double eamRcut; |
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}; |
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class WATER : public ForceFields{ |
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public: |
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WATER(); |
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virtual ~WATER(); |
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void readParams(); |
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void cleanMe( void ); |
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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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void initForceField( int ljMixRule ); |
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private: |
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void fastForward( char* stopText, char* searchOwner ); |
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void sectionSearch( char* secHead, char* stopText, char* searchOwner ); |
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}; |
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#endif |
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