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root/group/trunk/OOPSE/libmdtools/Molecule.hpp
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Comparing trunk/OOPSE/libmdtools/Molecule.hpp (file contents):
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC vs.
Revision 1140 by tim, Wed Apr 28 22:34:02 2004 UTC

# Line 20 | Line 20 | typedef struct{
20    Bond** myBonds;      // arrays of all the short range interactions
21    Bend** myBends;
22    Torsion** myTorsions;
23 <  RigidBody** myRigidBodies;
23 >  vector<RigidBody*>   myRigidBodies;
24 >  vector<StuntDouble*> myIntegrableObjects;
25   } molInit;
26  
27   class Molecule{
# Line 33 | Line 34 | class Molecule{ (public)
34    void initialize( molInit &theInit );
35  
36    void setMyIndex( int theIndex ){ myIndex = theIndex;}
36 –  void setGlobalIndex( int theIndex ) { globalIndex = theIndex; }
37 –
37    int getMyIndex( void ) { return myIndex; }
38 +
39    int getGlobalIndex( void ) { return globalIndex; }
40 <
40 >  void setGlobalIndex( int theIndex ) { globalIndex = theIndex; }
41 >
42    int getNAtoms   ( void )    {return nAtoms;}
43    int getNBonds   ( void )    {return nBonds;}
44    int getNBends   ( void )    {return nBends;}
45    int getNTorsions( void )    {return nTorsions;}
46 <  int getNRigidBodies( void ) {return nRigidBodies;}
46 >  int getNRigidBodies( void ) {return myRigidBodies.size();}
47    int getNOriented( void )    {return nOriented;}
48    int getNMembers ( void )    {return nMembers;}
49    int getStampID  ( void )    {return stampID;}
# Line 51 | Line 52 | class Molecule{ (public)
52    Bond**      getMyBonds   ( void )    {return myBonds;}
53    Bend**      getMyBends   ( void )    {return myBends;}
54    Torsion**   getMyTorsions( void )    {return myTorsions;}
55 <  RigidBody** getMyRigidBodies( void ) {return myRigidBodies;}
55 >  vector<RigidBody*> getMyRigidBodies( void ) {return myRigidBodies;}
56 >  vector<StuntDouble*>& getIntegrableObjects(void) {return myIntegrableObjects;}
57    
58    void setStampID( int info ) {stampID = info;}
59  
# Line 85 | Line 87 | class Molecule{ (public)
87    Bond** myBonds;     // arrays of all the short range interactions
88    Bend** myBends;
89    Torsion** myTorsions;
90 <  RigidBody** myRigidBodies;
91 <  
90 >  vector<RigidBody*>   myRigidBodies;
91 >  vector<StuntDouble*> myIntegrableObjects;
92 >
93 >  bool   hasMassRatio;
94 >
95   };
96  
97   #endif

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