| 5 |
|
#include "BondStamp.hpp" |
| 6 |
|
#include "BendStamp.hpp" |
| 7 |
|
#include "TorsionStamp.hpp" |
| 8 |
+ |
#include "RigidBodyStamp.hpp" |
| 9 |
|
#include "LinkedAssign.hpp" |
| 10 |
|
|
| 11 |
|
class MoleculeStamp{ |
| 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 ); |
| 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 |
|
|
| 35 |
|
AtomStamp* getAtom( int index ) { return atoms[index]; } |
| 36 |
|
BondStamp* getBond( int index ) { return bonds[index]; } |
| 37 |
|
BendStamp* getBend( int index ) { return bends[index]; } |
| 38 |
|
TorsionStamp* getTorsion( int index ) { return torsions[index]; } |
| 39 |
+ |
RigidBodyStamp* getRigidBody( int index ) { return rigidBodies[index]; } |
| 40 |
|
|
| 41 |
+ |
int haveExtras( void ) { return have_extras; } |
| 42 |
+ |
LinkedAssign* getUnhandled( void ) { return unhandled; } |
| 43 |
+ |
|
| 44 |
|
static char errMsg[500]; |
| 45 |
|
private: |
| 46 |
|
|
| 50 |
|
int n_bonds; |
| 51 |
|
int n_bends; |
| 52 |
|
int n_torsions; |
| 53 |
+ |
int n_rigidbodies; |
| 54 |
|
|
| 55 |
|
int have_name, have_atoms, have_bonds, have_bends, have_torsions; |
| 56 |
+ |
int have_rigidbodies; |
| 57 |
|
|
| 58 |
|
AtomStamp** atoms; |
| 59 |
|
BondStamp** bonds; |
| 60 |
|
BendStamp** bends; |
| 61 |
|
TorsionStamp** torsions; |
| 62 |
+ |
RigidBodyStamp** rigidBodies; |
| 63 |
|
|
| 64 |
|
LinkedAssign* unhandled; // the unhandled assignments |
| 65 |
|
short int have_extras; |
