Go to the documentation of this file.
6 #ifndef BALL_DOCKING_COMMON_FLEXIBLEMOLECULE_H
7 #define BALL_DOCKING_COMMON_FLEXIBLEMOLECULE_H
Conformation * getConformation(Position i)
HashMap< String, Conformation * > conf_ids_
HashMap class based on the STL map (containing serveral convenience functions)
Molecule * getConformer(Position i)
const vector< Conformation * > & getConformations() const
bool hasConformation(String id)
static void generateTopologyHash(const AtomContainer *mol, String &hash, bool ignore_hydrogen=false)
Size getNumberOfConformations()
FlexibleMolecule(Molecule *mol)
virtual ~FlexibleMolecule()
FlexibleMolecule(const FlexibleMolecule &flexmol)
virtual void addConformation(Conformation *conf)
String getConformationId(Position i)
vector< Conformation * > conformations
bool checkCompatibility(Conformation *conf)
void removeMoleculeOwnership()
Conformation * getConformationById(String id)
void clearConformations()
Molecule * getConformerById(String id)