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root/group/trunk/OOPSE/libmdtools/Molecule.hpp
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Comparing trunk/OOPSE/libmdtools/Molecule.hpp (file contents):
Revision 378 by mmeineke, Fri Mar 21 17:42:12 2003 UTC vs.
Revision 412 by mmeineke, Wed Mar 26 21:50:33 2003 UTC

# Line 3 | Line 3
3  
4   #include "Atom.hpp"
5   #include "SRI.hpp"
6 + #include "MoleculeStamp.hpp"
7  
8 + typedef struct{
9 +  
10 +  int stampID;   // the ID in the BASS component stamp array
11 +  int nAtoms;    // the number of atoms in the molecule
12 +  int nBonds;    // ... .. ..  . .bonds .. .. . . . .
13 +  int nBends;    // . . . . .. . .bends . . . . .. .
14 +  int nTorsions  // .. . . .. . . torsions . . .. . .
15 +  int nOriented; // .. . . . .. . oreineted atoms . . .
16 +  
17 +  
18 +  Atom** myAtoms;      // the array of atoms
19 +  Exclude** myExcludes;// the array of Excluded pairs
20 +  Bond** myBonds;      // arrays of all the short range interactions
21 +  Bend** myBends;
22 +  Torsion** myTorsions;
23 +
24 +
25 + } molInit;
26 +
27   class Molecule{
28  
29   public:
30    
31 <  Molecule() {}
32 <  ~Molecule() {}
31 >  Molecule( void );
32 >  ~Molecule( void );
33  
34 +  void initialize( molInit &theInit );
35 +
36    int   getNMembers( void )  { return nMembers; }
37    int   getStartAtom( void ) { return startAtom; }
38    int   getEndAtom( void )   { return endAtom; }
# Line 24 | Line 46 | class Molecule{ (private)
46  
47   private:
48  
49 <  int nMembers;
49 >  int stampID;   // the ID in the BASS component stamp array
50 >  int nAtoms;    // the number of atoms in the molecule
51 >  int nBonds;    // ... .. ..  . .bonds .. .. . . . .
52 >  int nBends;    // . . . . .. . .bends . . . . .. .
53 >  int nTorsions  // .. . . .. . . torsions . . .. . .
54 >  int nOriented; // .. . . . .. . oreineted atoms . . .
55 >  
56 >
57 >  Atom** myAtoms;     // the array of atoms
58 >  Bond** myBonds;      // arrays of all the short range interactions
59 >  Bend** myBends;
60 >  Torsion** myTorsions;
61 >  
62    int startAtom;
63    int endAtom;
64  
65 <  int stampID;
65 >
66   };
67  
68   #endif

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