ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libBASS/MoleculeStamp.hpp
(Generate patch)

Comparing trunk/OOPSE/libBASS/MoleculeStamp.hpp (file contents):
Revision 956 by mmeineke, Wed Jul 9 15:34:04 2003 UTC vs.
Revision 957 by gezelter, Mon Jan 19 16:08:21 2004 UTC

# Line 5 | Line 5
5   #include "BondStamp.hpp"
6   #include "BendStamp.hpp"
7   #include "TorsionStamp.hpp"
8 + #include "RigidBodyStamp.hpp"
9   #include "LinkedAssign.hpp"
10  
11   class MoleculeStamp{
# Line 19 | Line 20 | class MoleculeStamp{ (public)
20    char* checkMe( void );
21  
22    char* addAtom( AtomStamp* the_atom, int atomIndex );
23 +  char* addRigidBody( RigidBodyStamp* the_rigidbody, int rigidBodyIndex );
24    char* addBond( BondStamp* the_bond, int bondIndex );
25    char* addBend( BendStamp* the_bend, int bendIndex );
26    char* addTorsion( TorsionStamp* the_torsion, int torsionIndex );  
27  
28    char* getID( void )        { return name; }
29    int   getNAtoms( void )    { return n_atoms; }
30 +  int   getTotAtoms( void ); // Total Number of Atoms in this Stamp
31    int   getNBonds( void )    { return n_bonds; }
32    int   getNBends( void )    { return n_bends; }
33    int   getNTorsions( void ) { return n_torsions; }
34 +  int   getNRigidBodies(void){ return n_rigidbodies; }
35  
36    AtomStamp* getAtom( int index ) { return atoms[index]; }
37    BondStamp* getBond( int index ) { return bonds[index]; }
38    BendStamp* getBend( int index ) { return bends[index]; }
39    TorsionStamp* getTorsion( int index ) { return torsions[index]; }
40 +  RigidBodyStamp* getRigidBody( int index ) { return rigidBodies[index]; }
41  
42    int haveExtras( void ) { return have_extras; }
43    LinkedAssign* getUnhandled( void ) { return unhandled; }
# Line 46 | Line 51 | class MoleculeStamp{ (public)
51    int n_bonds;
52    int n_bends;
53    int n_torsions;
54 +  int n_rigidbodies;
55    
56    int have_name, have_atoms, have_bonds, have_bends, have_torsions;
57 +  int have_rigidbodies;
58  
59    AtomStamp** atoms;
60    BondStamp** bonds;
61    BendStamp** bends;
62    TorsionStamp** torsions;  
63 +  RigidBodyStamp** rigidBodies;  
64  
65    LinkedAssign* unhandled; // the unhandled assignments
66    short int have_extras;

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines