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Viewing changes to compoundviewer/openbabel2wrapper.h

  • Committer: Bazaar Package Importer
  • Author(s): Philip Muškovac
  • Date: 2011-07-03 12:28:58 UTC
  • Revision ID: james.westby@ubuntu.com-20110703122858-q1yyxncs89e4w0hs
Tags: upstream-4.6.90+repack
Import upstream version 4.6.90+repack

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compoundviewer/openbabel2wrapper.h
 
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/***************************************************************************
 
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 *  Copyright (C) 2006 by Carsten Niehaus <cniehaus@kde.org>
 
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 *  Copyright (C) 2007-2008 by Marcus D. Hanwell <marcus@cryos.org>
 
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 ***************************************************************************/
 
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/***************************************************************************
 
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 *                                                                         *
 
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 *   This program is free software; you can redistribute it and/or modify  *
 
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 *   it under the terms of the GNU General Public License as published by  *
 
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 *   the Free Software Foundation; either version 2 of the License, or     *
 
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 *   (at your option) any later version.                                   *
 
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 *                                                                         *
 
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 ***************************************************************************/
 
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#ifndef OPENBABEL2WRAPPER_H
 
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#define OPENBABEL2WRAPPER_H
 
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//includes for OpenBabel2
 
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#include <openbabel/obconversion.h>
 
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#include <openbabel/mol.h>
 
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#include <avogadro/molecule.h>
 
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#include <libkdeedu_compoundviewer_export.h>
 
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/**
 
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 * @author Carsten Niehaus
 
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 */
 
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class COMPOUNDVIEWER_EXPORT OpenBabel2Wrapper
 
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{
 
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        public:
 
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                /**
 
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                 * This class reads the molecule in the file @p filename. It returns 0 if
 
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                 * the file couldn't be read.
 
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                 */
 
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                static Avogadro::Molecule* readMolecule( const QString& filename );
 
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    static bool writeMolecule( const QString& filename, Avogadro::Molecule* );
 
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                static QString getFormula( Avogadro::Molecule* molecule );
 
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                static QString getPrettyFormula( Avogadro::Molecule* molecule );
 
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};
 
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#endif // OPENBABEL2WRAPPER_H