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root/group/trunk/mdtools/headers/ForceFields.hpp
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Comparing:
branches/mmeineke/mdtools/headers/ForceFields.hpp (file contents), Revision 10 by mmeineke, Tue Jul 9 18:40:59 2002 UTC vs.
trunk/mdtools/headers/ForceFields.hpp (file contents), Revision 215 by chuckv, Thu Dec 19 21:59:51 2002 UTC

# Line 7 | Line 7
7   #include "Atom.hpp"
8   #include "SimInfo.hpp"
9  
10 + #ifdef IS_MPI
11 + #include "mpiForceField.h"
12 + #endif
13 +
14   class bond_pair{
15   public:
16    bond_pair(){}
# Line 54 | Line 58 | class ForceFields{ (public)
58  
59   public:
60    ForceFields(){ frcFile = NULL; entry_plug = NULL; }
61 <  ~ForceFields(){}
61 >  virtual ~ForceFields(){}
62    
63    void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
64    virtual void initializeAtoms( void ) = 0;
# Line 73 | Line 77 | class TraPPEFF : public ForceFields{ (public)
77  
78   public:
79    TraPPEFF();
80 <  ~TraPPEFF();
80 >  virtual ~TraPPEFF();
81    
82    void initializeAtoms( void );
83    void initializeBonds( bond_pair* the_bonds );
# Line 86 | Line 90 | class DipoleTestFF : public ForceFields{ (public)
90  
91   public:
92    DipoleTestFF();
93 <  ~DipoleTestFF();
93 >  virtual ~DipoleTestFF();
94    
95    void initializeAtoms( void );
96    void initializeBonds( bond_pair* the_bonds );
# Line 98 | Line 102 | class TraPPE_ExFF : public ForceFields{ (public)
102  
103   public:
104    TraPPE_ExFF();
105 <  ~TraPPE_ExFF();
105 >  virtual ~TraPPE_ExFF();
106    
107    void initializeAtoms( void );
108    void initializeBonds( bond_pair* the_bonds );
# Line 106 | Line 110 | class TraPPE_ExFF : public ForceFields{ (public)
110    void initializeTorsions( torsion_set* the_torsions );
111   };
112  
113 + class LJ_FF : public ForceFields{
114 +
115 + public:
116 +  LJ_FF();
117 +  virtual ~LJ_FF();
118 +  
119 +  void initializeAtoms( void );
120 +  void initializeBonds( bond_pair* the_bonds );
121 +  void initializeBends( bend_set* the_bends );
122 +  void initializeTorsions( torsion_set* the_torsions );
123 + };
124 +
125   #endif

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