--- trunk/OOPSE/libBASS/MoleculeStamp.hpp 2003/07/09 15:34:04 583 +++ trunk/OOPSE/libBASS/MoleculeStamp.hpp 2004/04/13 16:25:13 1103 @@ -5,6 +5,7 @@ #include "BondStamp.hpp" #include "BendStamp.hpp" #include "TorsionStamp.hpp" +#include "RigidBodyStamp.hpp" #include "LinkedAssign.hpp" class MoleculeStamp{ @@ -19,6 +20,7 @@ class MoleculeStamp{ (public) char* checkMe( void ); char* addAtom( AtomStamp* the_atom, int atomIndex ); + char* addRigidBody( RigidBodyStamp* the_rigidbody, int rigidBodyIndex ); char* addBond( BondStamp* the_bond, int bondIndex ); char* addBend( BendStamp* the_bend, int bendIndex ); char* addTorsion( TorsionStamp* the_torsion, int torsionIndex ); @@ -28,11 +30,14 @@ class MoleculeStamp{ (public) int getNBonds( void ) { return n_bonds; } int getNBends( void ) { return n_bends; } int getNTorsions( void ) { return n_torsions; } + int getNRigidBodies(void){ return n_rigidbodies; } + int getNIntegrable(void) { return n_integrable; } AtomStamp* getAtom( int index ) { return atoms[index]; } BondStamp* getBond( int index ) { return bonds[index]; } BendStamp* getBend( int index ) { return bends[index]; } TorsionStamp* getTorsion( int index ) { return torsions[index]; } + RigidBodyStamp* getRigidBody( int index ) { return rigidBodies[index]; } int haveExtras( void ) { return have_extras; } LinkedAssign* getUnhandled( void ) { return unhandled; } @@ -46,13 +51,17 @@ class MoleculeStamp{ (public) int n_bonds; int n_bends; int n_torsions; + int n_rigidbodies; + int n_integrable; int have_name, have_atoms, have_bonds, have_bends, have_torsions; + int have_rigidbodies; AtomStamp** atoms; BondStamp** bonds; BendStamp** bends; TorsionStamp** torsions; + RigidBodyStamp** rigidBodies; LinkedAssign* unhandled; // the unhandled assignments short int have_extras;