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

/**********************************************************************
  ZMatrix - Class to store a z matrix

  Copyright (C) 2009 Marcus D. Hanwell

  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 Lesser General Public License as published by
  the Free Software Foundation; either version 2.1 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 ZMATRIX_H
#define ZMATRIX_H

#include "global.h"

#include <QObject>
#include <QList>

namespace Avogadro {

  class Molecule;

  class A_EXPORT ZMatrix : public QObject
  {
    Q_OBJECT

  public:
    explicit ZMatrix(QObject *parent = 0);

    ~ZMatrix();

    void addRow(int row = -1);

    int rows();

    void setBond(int atom1, int atom2);

    void update();

//  private:
    struct zItem
    {
      unsigned int atomIndex; // Unique ID of the atom
      short atomicNumber;     // The atomic number of the entry
      double lengths[3];      // Length, angle, dihedral
      short indices[3];       // z-matrix reference to other atoms in the matrix
    };

    QList<zItem> m_items;
    Molecule *m_molecule;

  Q_SIGNALS:
    void rowAdded(int row);

  };

  inline int ZMatrix::rows()
  {
    return m_items.size();
  }

} // End namespace Avogadro

#endif // ZMATRIX_H