FeatureContainerFunctions.hpp

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/* 
 * FeatureContainerFunctions.hpp 
 *
 * This file is part of the Chemical Data Processing Toolkit
 *
 * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
 *
 * This library 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 of the License, or (at your option) any later version.
 *
 * This library 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
 * Lesser General Public License for more details.
 *
 * You should have received a copy of the GNU Lesser General Public License
 * along with this library; see the file COPYING. If not, write to
 * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
 * Boston, MA 02111-1307, USA.
 */
 
#ifndef CDPL_PHARM_FEATURECONTAINERFUNCTIONS_HPP
#define CDPL_PHARM_FEATURECONTAINERFUNCTIONS_HPP
 
#include <cstddef>
#include <string>
 
#include "CDPL/Pharm/APIPrefix.hpp"
#include "CDPL/Chem/Atom3DCoordinatesFunction.hpp"
#include "CDPL/Math/Matrix.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class AtomContainer;
        class Fragment;
    } // namespace Chem
 
    namespace Pharm
    {
 
        class FeatureContainer;
        class FeatureTypeHistogram;
        class FeatureSet;
 
        CDPL_PHARM_API const std::string& getName(const FeatureContainer& cntnr);
 
        CDPL_PHARM_API void setName(FeatureContainer& cntnr, const std::string& name);
 
        CDPL_PHARM_API void clearName(FeatureContainer& cntnr);
 
        CDPL_PHARM_API bool hasName(const FeatureContainer& cntnr);
 
 
        CDPL_PHARM_API std::size_t getFeatureCount(const FeatureContainer& cntnr);
 
        CDPL_PHARM_API std::size_t getFeatureCount(const FeatureContainer& cntnr, unsigned int type);
 
        CDPL_PHARM_API void generateFeatureTypeHistogram(const FeatureContainer& cntnr, FeatureTypeHistogram& hist, bool append = false);
 
        CDPL_PHARM_API void generateFeatureTypeHistogramString(const FeatureContainer& cntnr, std::string& histo_str);
 
        CDPL_PHARM_API void clearOrientations(FeatureContainer& cntnr, bool fix_geom = true);
 
        CDPL_PHARM_API bool removePositionalDuplicates(const FeatureContainer& cntnr, FeatureSet& tgt_set, double pos_tol = 0.0, bool append = false);
 
        CDPL_PHARM_API bool removeFeaturesWithType(const FeatureContainer& cntnr, FeatureSet& tgt_set, unsigned int type, bool append = false);
 
        CDPL_PHARM_API void transform3DCoordinates(FeatureContainer& cntnr, const Math::Matrix4D& mtx);
 
        CDPL_PHARM_API bool checkForExclusionVolumeClashes(const FeatureContainer& ftr_cntnr, const Chem::AtomContainer& atom_cntnr,
                                                           const Chem::Atom3DCoordinatesFunction& coords_func,
                                                           const Math::Matrix4D& xform, double vdw_factor = 1.0);
 
        CDPL_PHARM_API void getFeatureAtoms(const FeatureContainer& cntnr, Chem::Fragment& atoms, bool append = false);
    } // namespace Pharm
} // namespace CDPL
 
#endif // CDPL_PHARM_FEATURECONTAINERFUNCTIONS_HPP