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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 407 by mmeineke, Wed Mar 26 20:22:02 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 +  Bond** myBonds;      // arrays of all the short range interactions
20 +  Bend** myBends;
21 +  Torsion** myTorsions;
22 +
23 +
24 + } molInit;
25 +
26   class Molecule{
27  
28   public:
29    
30 <  Molecule() {}
31 <  ~Molecule() {}
30 >  Molecule( void );
31 >  ~Molecule( void );
32  
33 +  void initialize( molInit &theInit );
34 +
35    int   getNMembers( void )  { return nMembers; }
36    int   getStartAtom( void ) { return startAtom; }
37    int   getEndAtom( void )   { return endAtom; }
# Line 24 | Line 45 | class Molecule{ (private)
45  
46   private:
47  
48 <  int nMembers;
48 >  int stampID;   // the ID in the BASS component stamp array
49 >  int nAtoms;    // the number of atoms in the molecule
50 >  int nBonds;    // ... .. ..  . .bonds .. .. . . . .
51 >  int nBends;    // . . . . .. . .bends . . . . .. .
52 >  int nTorsions  // .. . . .. . . torsions . . .. . .
53 >  int nOriented; // .. . . . .. . oreineted atoms . . .
54 >  
55 >
56 >  Atom** myAtoms;     // the array of atoms
57 >  Bond** myBonds;      // arrays of all the short range interactions
58 >  Bend** myBends;
59 >  Torsion** myTorsions;
60 >  
61    int startAtom;
62    int endAtom;
63  
64 <  int stampID;
64 >
65   };
66  
67   #endif

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