/*! \file acParser.h \brief Parses AMBER antechamber files \author Martin Peters $Date: 2007/09/14 11:17:26 $ $Revision: 1.3 $ ---------------------------------------------------------------------------- MTK++ - C++ package of modeling libraries. Copyright (C) 2005-2007 (see AUTHORS file for a list of contributors) This file is part of MTK++. MTK++ 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 3 of the License, or (at your option) any later version. MTK++ 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 Lessser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program. If not, see . ---------------------------------------------------------------------------- */ #ifndef ACPARSER_H #define ACPARSER_H #include #include #include #include #include #include #include #include #include "baseParser.h" namespace MTKpp { class collection; class molecule; class submolecule; class atom; class element; struct Bond; // ============================================================ // Class : acParser() // ------------------------------------------------------------ /*! \class acParser \brief Reads and writes AMBER antechamber format files \author Martin Peters \version 0.1 \date 2005 */ // ============================================================ class acParser : public baseParser { public: /*! \brief acParser Constructor */ acParser(); //! acParser Destructor ~acParser(); /*! \brief Read an antechamber file \param i input file \param c collection pointer */ void Read(const std::string &i, collection* c); /*! \brief Read an antechamber file \param i input file \param m molecule pointer */ void Read(const std::string &i, molecule* m); /*! \brief Write an antechamber file \param o output file \param m Molecule pointer */ void Write(const std::string &o, molecule* m); /*! \brief Write an antechamber file \param o output file \param c collection pointer */ void Write(const std::string &o, collection* c); //! collection pointer collection* pCol; //! molecule pointer molecule* pMol; //! submolecule pointer submolecule* pSmol; //! atom pointer atom* pAtom; }; } // MTKpp namespace #endif // ACPARSER_H