MolChemicalFeature.h

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//
//  Copyright (C) 2004-2006 Rational Discovery LLC
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
#include <RDGeneral/export.h>
#ifndef __MOLCHEMICALFEATURE_H_11012005_1404__
#define __MOLCHEMICALFEATURE_H_11012005_1404__
 
#include <string>
#include <vector>
#include <map>
#include <Geometry/point.h>
#include <ChemicalFeatures/ChemicalFeature.h>
 
namespace RDKit {
class ROMol;
class Atom;
class MolChemicalFeatureFactory;
class MolChemicalFeatureDef;
 
class RDKIT_MOLCHEMICALFEATURES_EXPORT MolChemicalFeature
    : public ChemicalFeatures::ChemicalFeature {
  friend class MolChemicalFeatureFactory;
 
 public:
  typedef std::vector<const Atom *> AtomPtrContainer;
  typedef AtomPtrContainer::const_iterator AtomPtrContainer_CI;
 
  //! Constructor
  MolChemicalFeature(const ROMol *mol, const MolChemicalFeatureFactory *factory,
                     const MolChemicalFeatureDef *fdef, int id = -1)
      : dp_mol(mol),
        dp_factory(factory),
        dp_def(fdef),
        d_id(id),
        d_activeConf(-1) {}
 
  ~MolChemicalFeature() override = default;
 
  //! \brief return the name of the feature's family
  const std::string &getFamily() const override;
  //! \brief return the name of the feature's type
  const std::string &getType() const override;
  //! \brief return the position of the feature (obtained from
  //! from the associated conformation
  RDGeom::Point3D getPos() const override;
 
  //! \brief return the position of the feature (obtained from
  //! from the requested conformation from the associated molecule)
  RDGeom::Point3D getPos(int confId) const;
  //! \brief return a pointer to our feature factory
  const MolChemicalFeatureFactory *getFactory() const { return dp_factory; }
  //! \brief return a pointer to our associated molecule
  const ROMol *getMol() const { return dp_mol; }
  //! \brief return a pointer to our feature definition
  const MolChemicalFeatureDef *getFeatDef() const { return dp_def; }
 
  //! \brief returns the active conformer (in the associated molecule)
  int getId() const override { return d_id; }
 
  //! \brief returns the number of atoms defining the feature
  inline unsigned int getNumAtoms() const { return d_atoms.size(); }
 
  //! \brief sets the active conformer (in the associated molecule)
  void setActiveConformer(int confId);
 
  //! \brief returns the active conformer (in the associated molecule)
  int getActiveConformer() const { return d_activeConf; }
 
  //! \brief clears out the internal position cache
  void clearCache() { d_locs.clear(); }
 
  //! \brief returns our atom container of
  const AtomPtrContainer &getAtoms() const { return d_atoms; }
  AtomPtrContainer::const_iterator beginAtoms() const {
    return d_atoms.begin();
  }
  AtomPtrContainer::const_iterator endAtoms() const { return d_atoms.end(); }
 
 private:
  typedef std::map<int, RDGeom::Point3D> PointCacheType;
 
  const ROMol *dp_mol;
  const MolChemicalFeatureFactory *dp_factory;
  const MolChemicalFeatureDef *dp_def;
  int d_id;
  int d_activeConf;
  AtomPtrContainer d_atoms;
  mutable PointCacheType d_locs;
};
}  // namespace RDKit
 
#endif