TorsionDriverSettings.hpp

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/* 
 * TorsionDriverSettings.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_CONFGEN_TORSIONDRIVERSETTINGS_HPP
#define CDPL_CONFGEN_TORSIONDRIVERSETTINGS_HPP
 
#include <cstddef>
 
#include "CDPL/ConfGen/APIPrefix.hpp"
 
 
namespace CDPL
{
 
    namespace ConfGen
    {
 
        class CDPL_CONFGEN_API TorsionDriverSettings
        {
 
          public:
            static const TorsionDriverSettings DEFAULT;
 
            TorsionDriverSettings();
 
            void sampleHeteroAtomHydrogens(bool sample);
 
            bool sampleHeteroAtomHydrogens() const;
 
            void sampleAngleToleranceRanges(bool sample);
 
            bool sampleAngleToleranceRanges() const;
 
            void orderByEnergy(bool order);
 
            bool orderByEnergy() const;
 
            void setEnergyWindow(double win_size);
 
            double getEnergyWindow() const;
 
            void setMaxPoolSize(std::size_t max_size);
 
            std::size_t getMaxPoolSize() const;
 
            void setForceFieldType(unsigned int type);
 
            unsigned int getForceFieldType() const;
 
            void strictForceFieldParameterization(bool strict);
 
            bool strictForceFieldParameterization() const;
 
            void setDielectricConstant(double de_const);
 
            double getDielectricConstant() const;
 
            void setDistanceExponent(double exponent);
 
            double getDistanceExponent() const;
 
          private:
            bool         sampleHetAtomHs;
            bool         sampleTolRanges;
            bool         energyOrdered;
            double       eWindow;
            std::size_t  maxPoolSize;
            unsigned int forceFieldType;
            bool         strictParam;
            double       dielectricConst;
            double       distExponent;
        };
    } // namespace ConfGen
} // namespace CDPL
 
#endif // CDPL_CONFGEN_TORSIONDRIVERSETTINGS_HPP