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root/group/trunk/OOPSE_old/src/mdtools/libmdCode/ForceFields.hpp
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Comparing trunk/OOPSE_old/src/mdtools/libmdCode/ForceFields.hpp (file contents):
Revision 294 by mmeineke, Thu Mar 6 17:04:09 2003 UTC vs.
Revision 345 by mmeineke, Fri Mar 14 18:35:35 2003 UTC

# Line 1 | Line 1
1   #ifndef __FORCEFIELDS_H__
2   #define __FORCEFIELDS_H__
3  
4 + #define MK_STR(s) # s
5 + #define STR_DEFINE(t, s) t = MK_STR(s)
6 +
7 +
8   #include <cstdio>
9   #include <cstdlib>
10  
# Line 24 | Line 28 | class bend_set{ (public)
28  
29   class bend_set{
30   public:
31 <  bend_set(){}
31 >  bend_set(){ isGhost = 0; }
32    ~bend_set(){}
33  
34 +  int ghost;
35 +  int isGhost;
36 +
37    int a;
38    int b;
39    int c;
# Line 56 | Line 63 | class ForceFields{ (public)
63    virtual void initializeBonds( bond_pair* the_bonds ) = 0;
64    virtual void initializeBends( bend_set* the_bends ) = 0;
65    virtual void initializeTorsions( torsion_set* the_torsions ) = 0;
66 <  virtual void doForces( int calcPot ) = 0;
66 >  virtual void doForces( int calcPot );
67  
68    void setFortranForceLoop( void (*fsub) doForceLoopList ){
69      fortranForceLoop = fsub;
# Line 64 | Line 71 | class ForceFields{ (public)
71  
72   protected:
73    
74 +  void initFortran( void );
75    void (*fortranForceLoop) doForceLoopList;
76  
77    FILE *frcFile;
# Line 85 | Line 93 | class TraPPEFF : public ForceFields{ (public)
93    void initializeBonds( bond_pair* the_bonds );
94    void initializeBends( bend_set* the_bends );
95    void initializeTorsions( torsion_set* the_torsions );
88 –  void doForces( int ) {}
96   };
97  
98  
# Line 99 | Line 106 | class DipoleTestFF : public ForceFields{ (public)
106    void initializeBonds( bond_pair* the_bonds );
107    void initializeBends( bend_set* the_bends );
108    void initializeTorsions( torsion_set* the_torsions );
102 –  void doForces( int ) {}
109   };
110  
111   class TraPPE_ExFF : public ForceFields{
# Line 112 | Line 118 | class TraPPE_ExFF : public ForceFields{ (public)
118    void initializeBonds( bond_pair* the_bonds );
119    void initializeBends( bend_set* the_bends );
120    void initializeTorsions( torsion_set* the_torsions );
115 –  void doForces( int );
121  
122   private:
123    
124    void fastForward( char* stopText, char* searchOwner );
120 –  void initFortran( void );
121 –
125   };
126  
127   class LJ_FF : public ForceFields{
# Line 132 | Line 135 | class LJ_FF : public ForceFields{ (public)
135    void initializeBends( bend_set* the_bends );
136    void initializeTorsions( torsion_set* the_torsions );
137  
135 –  void doForces( int );
136 –
138   private:
139  
140    void fastForward( char* stopText, char* searchOwner );
140 –
141 –  void initFortran( void );
141   };
142  
144 – // class SSD_FF : public ForceFields{
145 –
146 – // public:
147 – //   SSD_FF();
148 – //   virtual ~SSD_FF();
149 –  
150 – //   void initializeAtoms( void );
151 – //   void initializeBonds( bond_pair* the_bonds );
152 – //   void initializeBends( bend_set* the_bends );
153 – //   void initializeTorsions( torsion_set* the_torsions );
154 – //   void setSSDfortran( void (*fortranSub)( double* positionArray,
155 – //                                       double* forceArray,
156 – //                                       double* potentialEnergy,
157 – //                                       short int* doPotentialCalc ) ){
158 – //     doSSDfortran = fortranSub;
159 – //   }
160 – //   void doForces( int );
161 –
162 – // private:
163 –
164 – //   void fastForward( char* stopText, char* searchOwner );
165 –  
166 – //   // set our sister fortran module's function to be our own.
167 – //   void wrapMe( void );
168 – //   void (*doSSDfortran)( double* positionArray,
169 – //                      double* forceArray,
170 – //                      double* potentialEnergy,
171 – //                      short int* doPotentialCalc );
172 – //   void initFortran( void );
173 – // };
174 –
143   #endif
144 +

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