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root/group/branches/new_design/OOPSE-4/src/UseTheForce/ForceFields.hpp
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Comparing trunk/OOPSE-4/src/UseTheForce/ForceFields.hpp (file contents):
Revision 1617 by chuckv, Wed Oct 20 20:46:20 2004 UTC vs.
Revision 1628 by gezelter, Thu Oct 21 20:15:31 2004 UTC

# Line 17 | Line 17
17   #include "UseTheForce/mpiForceField.h"
18   #endif
19  
20 – #include "UseTheForce/fForceField.h"
21 – //#include "UseTheForce/fortranWrapDefines.hpp"
22 –
20   class bond_pair{
21   public:
22    bond_pair(){}
# Line 76 | Line 73 | class ForceFields{ (public)
73                                  bend_set* the_bends ) = 0;
74    virtual void initializeTorsions( int nTorsions, Torsion** torsionArray,
75                                     torsion_set* the_torsions ) = 0;
76 <  virtual void initForceField( int ljMixRule ) = 0;
76 >  virtual void initForceField() = 0;
77    virtual void initRestraints();
78    virtual void dumpzAngle();
79  
# Line 89 | Line 86 | class ForceFields{ (public)
86  
87   protected:
88    
89 <  void initFortran( int ljMixPolicy, int useReactionField );
89 >  void initFortran( int useReactionField );
90    
91  
92    FILE *frcFile;
# Line 122 | Line 119 | class DUFF : public ForceFields{ (public)
119    void initializeTorsions( int nTorsions, Torsion** torsionArray,
120                             torsion_set* the_torsions );
121  
122 <  void initForceField( int ljMixRule );
122 >  void initForceField();
123    double getAtomTypeMass(char* atomType);
124  
125   private:
# Line 148 | Line 145 | class LJFF : public ForceFields{ (public)
145    void initializeTorsions( int nTorsions, Torsion** torsionArray,
146                             torsion_set* the_torsions );
147  
148 <  void initForceField( int ljMixRule );
148 >  void initForceField( );
149    double getAtomTypeMass(char* atomType);
150  
151   private:
# Line 176 | Line 173 | class EAM_FF : public ForceFields{ (public)
173    void initializeTorsions( int nTorsions, Torsion** torsionArray,
174                             torsion_set* the_torsions );
175  
176 <  void initForceField( int ljMixRule );
176 >  void initForceField();
177  
178    void calcRcut( void );
179    double getAtomTypeMass(char* atomType);
# Line 202 | Line 199 | class WATER : public ForceFields{ (public)
199                          bend_set* the_bends );
200    void initializeTorsions( int nTorsions, Torsion** torsionArray,
201                             torsion_set* the_torsions );
202 <  void initForceField( int ljMixRule );
202 >  void initForceField();
203    double getAtomTypeMass(char* atomType);
204  
205   private:
# Line 231 | Line 228 | class Shapes_FF : public ForceFields{ (public)
228    void initializeTorsions( int nTorsions, Torsion** torsionArray,
229                             torsion_set* the_torsions );
230  
231 <  void initForceField( int ljMixRule );
231 >  void initForceField();
232  
233    void calcRcut( void );
234    double getAtomTypeMass(char* atomType);

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