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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 1497 by tim, Tue Sep 28 20:44:02 2004 UTC vs.
Revision 1646 by chrisfen, Tue Oct 26 18:02:46 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 86 | Line 83 | class ForceFields{ (public)
83  
84    virtual double getAtomTypeMass(char* atomType) = 0;
85  
86 <  void setFortranForceLoop( doForceLoop_TD fsub ){
90 <    fortranForceLoop = fsub;
91 <  }
92 <
86 >
87   protected:
88    
89 <  void initFortran( int ljMixPolicy, int useReactionField );
90 <  doForceLoop_TD fortranForceLoop;
89 >  void initFortran( int useReactionField );
90 >  
91  
92    FILE *frcFile;
93    SimInfo* entry_plug;
# Line 125 | 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 151 | 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 179 | 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 205 | 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 215 | Line 209 | class WATER : public ForceFields{ (public)
209  
210   };
211  
212 + class Shapes_FF : public ForceFields{
213 +
214 + public:
215 +  Shapes_FF();
216 +  Shapes_FF(char* the_variant);
217 +  virtual ~Shapes_FF();
218 +  
219 +  void readForceFile();
220 +  void cleanMe( void );
221 +
222 +  void initializeAtoms( int nAtoms, Atom** atomArray );
223 +  void initializeBonds( int nBonds, Bond** bondArray,
224 +                        bond_pair* the_bonds );
225 +  void initializeBends( int nBends, Bend** bendArray,
226 +                        bend_set* the_bends );
227 +  void initializeTorsions( int nTorsions, Torsion** torsionArray,
228 +                           torsion_set* the_torsions );
229 +
230 +  void initForceField();
231 +
232 +  void calcRcut( void );
233 +  double getAtomTypeMass(char* atomType);
234 +
235 + private:
236 +  char* ffPath_env;
237 +  double shapesRcut;
238 +
239 + };
240 +
241 +
242   #endif
243  

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