/home/kitware/dashboards/avogadro/libavogadro/src/bond.h

/**********************************************************************
  Bond - Bond class derived from the base Primitive class

  Copyright (C) 2007 Donald Ephraim Curtis
  Copyright (c) 2008-2009 Marcus D. Hanwell
  Copyright (c) 2009 Tim Vandermeersch
  Copyright (c) 2009 Geoff Hutchison

  This file is part of the Avogadro molecular editor project.
  For more information, see <http://avogadro.openmolecules.net/>

  Avogadro is free software; you can redistribute it and/or modify
  it under the terms of the GNU General Public License as published by
  the Free Software Foundation; either version 2 of the License, or
  (at your option) any later version.

  Avogadro is distributed in the hope that it will be useful,
  but WITHOUT ANY WARRANTY; without even the implied warranty of
  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
  GNU General Public License for more details.

  You should have received a copy of the GNU General Public License
  along with this program; if not, write to the Free Software
  Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
  02110-1301, USA.
 **********************************************************************/

#ifndef BOND_H
#define BOND_H

#include <avogadro/primitive.h>

namespace OpenBabel {
  class OBBond;
}

namespace Avogadro {

  class Atom;
  class Molecule;
  class BondPrivate;
  class A_EXPORT Bond : public Primitive
  {
  Q_OBJECT

  public:
    Bond(QObject *parent=0);

    ~Bond();

    void setBegin(Atom* atom);

    void setEnd(Atom* atom);

    void setAtoms(unsigned long atom1, unsigned long atom2,
                  short order = 1);

    void setOrder(short order) { m_order = order; }

    void setAromaticity(bool isAromatic) const;

    void setCustomLabel(const QString &label) {  m_customLabel = label; }
    unsigned long beginAtomId() const { return m_beginAtomId; }

    Atom * beginAtom() const;

    unsigned long endAtomId() const { return m_endAtomId; }

    Atom * endAtom() const;

    const Eigen::Vector3d * beginPos() const;

    const Eigen::Vector3d * midPos() const;

    const Eigen::Vector3d * endPos() const;

    unsigned long otherAtom(unsigned long atomId) const;

    short order() const { return m_order; }

    bool isAromatic() const;

    double length() const;

    QString customLabel() const { return m_customLabel; }
    bool setOBBond(OpenBabel::OBBond *obbond);
    Bond& operator=(const Bond& other);
    friend class Molecule;

  private:
    unsigned long m_beginAtomId, m_endAtomId;
    short m_order;
    mutable bool m_isAromatic;
    mutable Eigen::Vector3d m_midPos;
    Molecule *m_molecule;
    QString m_customLabel;
    /* shared d_ptr with Primitive */
    Q_DECLARE_PRIVATE(Bond)
  };

} // End namespace Avogadro

#endif