5#ifndef BALL_DOCKING_COMMON_CONFORMATION_H
6#define BALL_DOCKING_COMMON_CONFORMATION_H
11#include <QtCore/QCryptographicHash>
107 static String doubleToString(
const double& value);
115 Size number_of_atoms_;
120 std::vector<std::pair<String, String> > properties_;
HashMap class based on the STL map (containing serveral convenience functions)
void setAtomPositions(const AtomContainer *parent, const HashMap< Size, Vector3 > &pos)
void addProperty(const String &name, const String &value)
void applyConformation(AtomContainer &ac) const
static void generateHash(const AtomContainer *mol, String &hash)
const std::vector< std::pair< String, String > > * getProperties()
Size getNoOfAtoms() const
const HashMap< Size, Vector3 > * getAtomPositions()
void setParent(AtomContainer *parent)
bool checkID(String &hash)
Conformation(AtomContainer *parent, AtomContainer *conformation_molecule)
const AtomContainer * getParent()
Conformation(const Conformation &conf)