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root/group/trunk/OOPSE-4/src/UseTheForce/ForceFields.hpp
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Comparing trunk/OOPSE-4/src/UseTheForce/ForceFields.hpp (file contents):
Revision 1670 by gezelter, Thu Oct 28 16:56:20 2004 UTC vs.
Revision 1772 by chrisfen, Tue Nov 23 22:48:31 2004 UTC

# Line 114 | Line 114 | class ForceFields{ (public)
114    virtual void initializeTorsions( int nTorsions, Torsion** torsionArray,
115                                     torsion_set* the_torsions ) = 0;
116    virtual void initForceField() = 0;
117 –  virtual void initRestraints();
118 –  virtual void dumpzAngle();
117  
118    virtual void calcRcut( void );
119    virtual void setRcut( double LJrcut );
# Line 272 | Line 270 | class Shapes_FF : public ForceFields{ (public)
270                             torsion_set* the_torsions );
271  
272    void initForceField();
275 –
276 –  void parseShapeFile(string shapeFileName, ShapeAtomType* st);
273  
274    void calcRcut( void );
275  
276 +  void parseShapeFile(string shapeFileName, ShapeAtomType* st);
277 +
278   private:
279  
280    double findLargestContactDistance(ShapeAtomType* st);
281 +  double findCutoffDistance(ShapeAtomType* st);
282    double shapesRcut;
283 +  double bigContact;
284  
285   };
286  

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