PEOESigmaChargeCalculator.hpp

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/* 
 * PEOESigmaChargeCalculator.hpp 
 * 
 * Charge calculation by partial equalization of orbital electronegativities (PEOE)
 * (J. Gasteiger, M. Marsili, Tetrahedron 1980, 36, 3219-3228) 
 *
 * 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_MOLPROP_PEOESIGMACHARGECALCULATOR_HPP
#define CDPL_MOLPROP_PEOESIGMACHARGECALCULATOR_HPP
 
#include <cstddef>
#include <vector>
#include <memory>
 
#include "CDPL/MolProp/APIPrefix.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class MolecularGraph;
        class Atom;
    } // namespace Chem
 
    namespace MolProp
    {
 
        class MHMOPiChargeCalculator;
 
        class CDPL_MOLPROP_API PEOESigmaChargeCalculator
        {
 
          public:
            typedef std::shared_ptr<PEOESigmaChargeCalculator> SharedPointer;
 
            static constexpr std::size_t DEF_NUM_ITERATIONS = 20;
            static constexpr double      DEF_DAMPING_FACTOR = 0.48;
 
            PEOESigmaChargeCalculator();
 
            PEOESigmaChargeCalculator(const Chem::MolecularGraph& molgraph);
 
            void setNumIterations(std::size_t num_iter);
 
            std::size_t getNumIterations() const;
 
            void setDampingFactor(double factor);
 
            double getDampingFactor() const;
 
            void calculate(const Chem::MolecularGraph& molgraph);
 
            double getCharge(std::size_t idx) const;
 
            double getElectronegativity(std::size_t idx) const;
 
          private:
            friend class MHMOPiChargeCalculator;
 
            PEOESigmaChargeCalculator(const PEOESigmaChargeCalculator&);
 
            PEOESigmaChargeCalculator& operator=(const PEOESigmaChargeCalculator&);
 
            void init(const Chem::MolecularGraph& molgraph);
            void calcCharges();
 
            double getNbrElectronegativityAvg(std::size_t idx) const;
 
            class AtomState
            {
 
              public:
                typedef std::shared_ptr<AtomState> SharedPointer;
 
                AtomState();
                AtomState(const Chem::Atom&, const Chem::MolecularGraph&);
 
                void linkTo(AtomState* nbr_state);
 
                double getCharge() const;
                double getElectronegativity() const;
 
                void shiftCharges(double att_fact);
                void updateElectronegativity();
 
                double getNbrElectronegativityAvg() const;
 
              private:
                typedef std::vector<AtomState*> AtomStateList;
 
                AtomStateList nbrAtomStates;
                double        a;
                double        b;
                double        c;
                double        enegativity;
                double        enegativityP1;
                double        charge;
            };
 
            typedef std::vector<AtomState::SharedPointer> AtomStateList;
 
            std::size_t   numIterations;
            double        dampingFactor;
            AtomStateList atomStates;
            AtomStateList implHStates;
        };
    } // namespace MolProp
} // namespace CDPL
 
#endif // CDPL_MOLPROP_PEOESIGMACHARGECALCULATOR_HPP