BALL 1.5.0
flexibleMolecule.h
Go to the documentation of this file.
1// ----------------------------------------------------
2// $Maintainer: Marc Röttig $
3// $Authors: Marc Röttig, Marcel Schumann $
4// ----------------------------------------------------
5
6#ifndef BALL_DOCKING_COMMON_FLEXIBLEMOLECULE_H
7#define BALL_DOCKING_COMMON_FLEXIBLEMOLECULE_H
8
10#include <BALL/KERNEL/forEach.h>
14#include <iostream>
15
16namespace BALL
17{
23 {
24 public:
25
26 /* Constructor.
27 */
29
32
36
40 virtual void addConformation(Conformation* conf);
41
44
49 static void generateTopologyHash(const AtomContainer* mol, String& hash, bool ignore_hydrogen = false);
50
51
56
60 const vector < Conformation* > & getConformations() const;
61
66
71
76
81
86
91
96
100 String getId() const;
101
105 void setId(String id);
106
108
109 protected:
113 vector < Conformation* > conformations;
116
117 private:
118 static void calculatePseudoSmile(const Atom* atom, String& smile, HashSet<const Atom*>& visited_atoms, bool ignore_hydrogen);
119 };
120
122}
123
124#endif /* BALL_DOCKING_COMMON_FLEXIBLEMOLECULE_H */
Definition: constants.h:13
FlexibleMolecule Ligand
HashMap class based on the STL map (containing serveral convenience functions)
Definition: hashMap.h:74
FlexibleMolecule(Molecule *mol)
FlexibleMolecule(const FlexibleMolecule &flexmol)
String getConformationId(Position i)
bool checkCompatibility(Conformation *conf)
Conformation * getConformationById(String id)
bool hasConformation(String id)
const vector< Conformation * > & getConformations() const
Molecule * getConformerById(String id)
String getId() const
Molecule * getParent()
vector< Conformation * > conformations
virtual void addConformation(Conformation *conf)
HashMap< String, Conformation * > conf_ids_
void setId(String id)
Conformation * getConformation(Position i)
Molecule * getConformer(Position i)
static void generateTopologyHash(const AtomContainer *mol, String &hash, bool ignore_hydrogen=false)
#define BALL_EXPORT
Definition: COMMON/global.h:50