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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 <string> |
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#include <map> |
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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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#include "types/ShapeAtomType.hpp" |
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#include "io/basic_ifstrstream.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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using namespace std; |
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using namespace oopse; |
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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(){ |
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char* force_param_path; |
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frcFile = NULL; |
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entry_plug = NULL; |
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has_variant=0; |
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force_param_path = getenv("FORCE_PARAM_PATH"); |
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if (force_param_path != NULL) { |
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ffPath = force_param_path; |
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} else { |
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ffPath = ""; |
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} |
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if( ffPath.empty() ) { |
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STR_DEFINE(ffPath, FRC_PATH ); |
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} |
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} |
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ForceFields(const string &theVariant){ |
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char* force_param_path; |
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frcFile = NULL; |
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entry_plug = NULL; |
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has_variant=1; |
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variant = theVariant; |
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force_param_path = getenv("FORCE_PARAM_PATH"); |
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if (force_param_path != NULL) { |
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ffPath = force_param_path; |
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} else { |
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ffPath = ""; |
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} |
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if( ffPath.empty() ) { |
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STR_DEFINE(ffPath, FRC_PATH ); |
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} |
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} |
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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() = 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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protected: |
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void initFortran( 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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short int has_variant; |
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double bigSigma; |
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string ffPath; |
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ifstrstream forceFile; |
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bool hasVariant; |
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string variant; |
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map<string, AtomType*> atomTypeMap; |
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// map<pair<string,string>, BondType*> bondTypeMap; |
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// map<tuple3<string,string,string>, BendType*> bendTypeMap; |
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// map<tuple4<string,string,string,string>, TorsionType*> torsionTypeMap; |
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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(); |
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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( ); |
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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(const string &theVariant); |
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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(); |
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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(); |
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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() : ForceFields() {}; |
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Shapes_FF(const string &the_variant) : ForceFields(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(); |
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void parseShapeFile(string shapeFileName, ShapeAtomType* st); |
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void calcRcut( void ); |
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private: |
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double findLargestContactDistance(ShapeAtomType* st); |
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double shapesRcut; |
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}; |
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#endif |
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