BCUTDescriptorCalculator.hpp

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/* 
 * BCUTDescriptorCalculator.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_DESCR_BCUTDESCRIPTORCALCULATOR_HPP
#define CDPL_DESCR_BCUTDESCRIPTORCALCULATOR_HPP
 
#include "CDPL/Descr/APIPrefix.hpp"
#include "CDPL/Descr/BurdenMatrixGenerator.hpp"
#include "CDPL/Math/Vector.hpp"
#include "CDPL/Math/Matrix.hpp"
 
 
namespace CDPL
{
 
    namespace Descr
    {
 
        class CDPL_DESCR_API BCUTDescriptorCalculator
        {
 
          public:
            typedef BurdenMatrixGenerator::AtomWeightFunction AtomWeightFunction;
 
            BCUTDescriptorCalculator() {}
 
            BCUTDescriptorCalculator(const BCUTDescriptorCalculator&) = delete;
            
            BCUTDescriptorCalculator(const Chem::MolecularGraph& molgraph, Math::DVector& descr);
 
            BCUTDescriptorCalculator& operator=(const BCUTDescriptorCalculator&) = delete;
 
            void setAtomWeightFunction(const AtomWeightFunction& func);
 
            void calculate(const Chem::MolecularGraph& molgraph, Math::DVector& descr);
 
          private:
            BurdenMatrixGenerator burdenMatrixGenerator;
            Math::DVector         bcutDescriptor;
            Math::DMatrix         tmpBurdenMatrix;
            Math::DMatrix         eigenVectors;
        };
    } // namespace Descr
} // namespace CDPL
 
#endif // CDPL_DESCR_BCUTDESCRIPTORCALCULATOR_HPP