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

/**********************************************************************
  MoleculeFile - Class representing molecule file.

  Copyright (C) 2009 Marcus D. Hanwell, Tim Vandermeersch

  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 MOLECULEFILE_H
#define MOLECULEFILE_H

#include <avogadro/global.h>

#include <QString>
#include <QIODevice>

#include <vector>
#include <Eigen/Core>

namespace OpenBabel {
  class OBMol;
}

namespace Avogadro {

  class Molecule;

  class MoleculeFilePrivate;
  class A_EXPORT MoleculeFile : public QObject
  {
    Q_OBJECT

      friend class ReadFileThread;

  public:
    virtual ~MoleculeFile();
    bool isReady() const;
    bool isConformerFile() const;
    unsigned int numMolecules() const;
    QStringList titles() const;



    Molecule* molecule(unsigned int i = 0);
    OpenBabel::OBMol* OBMol(unsigned int i = 0);
    const std::vector<std::vector<Eigen::Vector3d>*>& conformers() const;



    bool replaceMolecule(unsigned int i, Molecule *molecule, QString fileName);
    bool insertMolecule(unsigned int i, Molecule *molecule, QString fileName);
    bool appendMolecule(Molecule *molecule, QString fileName);



    const QString& errors() const;
    void clearErrors();



    const QString &fileName() const
    { return m_fileName; }

    const QString &fileType() const
    { return m_fileType; }

    const QString &fileOptions() const
    { return m_fileOptions; }



    static bool canOpen(const QString &fileName, QIODevice::OpenMode mode);
      
    static Molecule * readMolecule(const QString &fileName,
                                   const QString &fileType = QString(),
                                   const QString &fileOptions = QString(),
                                   QString *error = 0);

    static bool writeMolecule(const Molecule *molecule,
                              const QString &fileName,
                              const QString &fileType = QString(),
                              QString *error = 0)
    {
      return writeMolecule(molecule, fileName, fileType, QString(), error);
    }

    static bool writeMolecule(const Molecule *molecule,
                              const QString &fileName,
                              const QString &fileType,
                              const QString &fileOptions,
                              QString *error = 0);

    static bool writeConformers(const Molecule *molecule,
                                const QString &fileName,
                                const QString &fileType = QString(),
                                QString *error = 0);

    static MoleculeFile* readFile(const QString &fileName,
                                  const QString &fileType = QString(),
                                  const QString &fileOptions = QString(),
                                  bool wait = true);

  Q_SIGNALS:
    void ready();

    void firstMolReady();

    protected Q_SLOTS:
    void threadFinished();
  protected:
    MoleculeFile(const QString &fileName, const QString &fileType,
                 const QString &fileOptions);

    QStringList& titlesRef();
    std::vector<std::streampos>& streamposRef();
    std::vector<std::vector<Eigen::Vector3d>*>& conformersRef();
    void setConformerFile(bool value);
    void setReady(bool value);
    void setFirstReady(bool value); // used by ReadFileThread

    MoleculeFilePrivate * const d; 
    QString m_fileName, m_fileType, m_fileOptions;
    QString m_error;
    std::vector<std::vector<Eigen::Vector3d>*> m_conformers;
  };

} // End namespace Avogadro

#endif // MOLECULEFILE_H