| 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 |
| 30 |
|
int getNBonds( void ) { return n_bonds; } |
| 31 |
|
int getNBends( void ) { return n_bends; } |
| 32 |
|
int getNTorsions( void ) { return n_torsions; } |
| 33 |
|
int getNRigidBodies(void){ return n_rigidbodies; } |
| 34 |
+ |
int getNIntegrable(void) { return n_integrable; } |
| 35 |
|
|
| 36 |
|
AtomStamp* getAtom( int index ) { return atoms[index]; } |
| 37 |
|
BondStamp* getBond( int index ) { return bonds[index]; } |
| 52 |
|
int n_bends; |
| 53 |
|
int n_torsions; |
| 54 |
|
int n_rigidbodies; |
| 55 |
+ |
int n_integrable; |
| 56 |
|
|
| 57 |
|
int have_name, have_atoms, have_bonds, have_bends, have_torsions; |
| 58 |
|
int have_rigidbodies; |
