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root/group/trunk/mdtools/headers/ForceFields.hpp
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Comparing trunk/mdtools/headers/ForceFields.hpp (file contents):
Revision 11 by mmeineke, Tue Jul 9 18:40:59 2002 UTC vs.
Revision 151 by mmeineke, Mon Oct 21 22:02:53 2002 UTC

# Line 7 | Line 7 | class bond_pair{
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 63 | Line 67 | class ForceFields{ (public)
67    virtual void initializeTorsions( torsion_set* the_torsions ) = 0;
68  
69   protected:
70 +
71 +  void ffError( char* errMsg ){
72 +
73 + #ifdef IS_MPI
74 +    ffInterfaceExit( errMsg );
75 + #else
76 +    fprintf( stderr, "%s\n", errMsg );
77 +    exit(0);
78 + #endif
79 +  }
80 +    
81    
82    FILE *frcFile;
83    SimInfo* entry_plug;
# Line 73 | Line 88 | class TraPPEFF : public ForceFields{ (public)
88  
89   public:
90    TraPPEFF();
91 <  ~TraPPEFF();
91 >  virtual ~TraPPEFF();
92    
93    void initializeAtoms( void );
94    void initializeBonds( bond_pair* the_bonds );
# Line 86 | Line 101 | class DipoleTestFF : public ForceFields{ (public)
101  
102   public:
103    DipoleTestFF();
104 <  ~DipoleTestFF();
104 >  virtual ~DipoleTestFF();
105    
106    void initializeAtoms( void );
107    void initializeBonds( bond_pair* the_bonds );
# Line 98 | Line 113 | class TraPPE_ExFF : public ForceFields{ (public)
113  
114   public:
115    TraPPE_ExFF();
116 <  ~TraPPE_ExFF();
116 >  virtual ~TraPPE_ExFF();
117    
118    void initializeAtoms( void );
119    void initializeBonds( bond_pair* the_bonds );

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