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root/group/trunk/mdtools/headers/ForceFields.hpp
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Comparing trunk/mdtools/headers/ForceFields.hpp (file contents):
Revision 233 by mmeineke, Fri Jan 10 21:55:45 2003 UTC vs.
Revision 248 by chuckv, Mon Jan 27 19:28:21 2003 UTC

# Line 1 | Line 1
1 < #ifndef __FORCEFIELDS_H__
1 > \#ifndef __FORCEFIELDS_H__
2   #define __FORCEFIELDS_H__
3  
4   #include <cstdio>
# Line 41 | Line 41 | class torsion_set{ (public)
41    int d;
42   };
43  
44 – // typedef struct{
45 – //   int a, b;
46 – // } bond_pair;
44  
48 – // typedef struct{
49 – //   int a, b, c;
50 – // } bend_set;
45  
52 – // typedef struct{
53 – //   int a, b, c, d;
54 – // } torsion_set;
55 –
56 –
46   class ForceFields{
47  
48   public:
# Line 65 | Line 54 | class ForceFields{ (public)
54    virtual void initializeBonds( bond_pair* the_bonds ) = 0;
55    virtual void initializeBends( bend_set* the_bends ) = 0;
56    virtual void initializeTorsions( torsion_set* the_torsions ) = 0;
57 +  virtual void doForces( void ) = 0;
58  
59   protected:
60    
# Line 87 | Line 77 | class TraPPEFF : public ForceFields{ (public)
77    void initializeBonds( bond_pair* the_bonds );
78    void initializeBends( bend_set* the_bends );
79    void initializeTorsions( torsion_set* the_torsions );
80 +  void doForces( void ) {}
81   };
82  
83  
# Line 100 | Line 91 | class DipoleTestFF : public ForceFields{ (public)
91    void initializeBonds( bond_pair* the_bonds );
92    void initializeBends( bend_set* the_bends );
93    void initializeTorsions( torsion_set* the_torsions );
94 +  void doForces( void ) {}
95   };
96  
97   class TraPPE_ExFF : public ForceFields{
# Line 112 | Line 104 | class TraPPE_ExFF : public ForceFields{ (public)
104    void initializeBonds( bond_pair* the_bonds );
105    void initializeBends( bend_set* the_bends );
106    void initializeTorsions( torsion_set* the_torsions );
107 +  void doForces( void ) {}
108   };
109  
110   class LJ_FF : public ForceFields{
# Line 130 | Line 123 | class LJ_FF : public ForceFields{ (public)
123                                           short int* doPotentialCalc ) ){
124      doLJfortran = fortranSub;
125    }
126 +  void doForces( void );
127  
134 –
128   private:
129  
130    void fastForward( char* stopText, char* searchOwner );
# Line 142 | Line 135 | class LJ_FF : public ForceFields{ (public)
135                         double* forceArray,
136                         double* potentialEnergy,
137                         short int* doPotentialCalc );
138 <
138 >  void initFortran( void );
139   };
140  
141   #endif

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