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#ifndef __FORCEFIELDS_H__ |
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#define __FORCEFIELDS_H__ |
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#define MK_STR(s) # s |
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#define STR_DEFINE(t, s) t = MK_STR(s) |
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#include <stdio.h> |
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#include <stdlib.h> |
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#include <math.h> |
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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 "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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~bond_pair(){} |
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int a; |
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int b; |
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}; |
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class bend_set{ |
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public: |
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bend_set(){ isGhost = 0; } |
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~bend_set(){} |
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int ghost; |
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int isGhost; |
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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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class torsion_set{ |
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public: |
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torsion_set(){} |
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~torsion_set(){} |
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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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class ForceFields{ |
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public: |
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ForceFields(){ frcFile = NULL; entry_plug = NULL; has_variant=0;} |
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ForceFields(char * theVariant ){ frcFile = NULL; entry_plug = NULL; has_variant=1; strcpy(variant, theVariant); } |
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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 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 initRestraints(); |
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virtual void dumpzAngle(); |
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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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virtual double getAtomTypeMass(char* atomType) = 0; |
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protected: |
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void initFortran( int ljMixPolicy, int useReactionField ); |
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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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char variant[100]; |
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short int has_variant; |
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double bigSigma; |
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}; |
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class DUFF : public ForceFields{ |
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public: |
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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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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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double getAtomTypeMass(char* atomType); |
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private: |
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void fastForward( char* stopText, char* searchOwner ); |
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}; |
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class LJFF : public ForceFields{ |
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public: |
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LJFF(); |
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virtual ~LJFF(); |
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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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double getAtomTypeMass(char* atomType); |
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private: |
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void fastForward( char* stopText, char* searchOwner ); |
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}; |
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class EAM_FF : public ForceFields{ |
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public: |
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EAM_FF(); |
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EAM_FF(char* the_variant); |
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virtual ~EAM_FF(); |
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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 calcRcut( void ); |
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double getAtomTypeMass(char* atomType); |
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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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double getAtomTypeMass(char* atomType); |
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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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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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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 calcRcut( void ); |
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double getAtomTypeMass(char* atomType); |
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private: |
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void fastForward( char* stopText, char* searchOwner ); |
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double shapesRcut; |
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}; |
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#endif |
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