FragmentConformerGeneratorSettings.hpp

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/* 
 * FragmentConformerGeneratorSettings.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_FRAGMENTCONFORMERGENERATORSETTINGS_HPP
#define CDPL_CONFGEN_FRAGMENTCONFORMERGENERATORSETTINGS_HPP
 
#include <cstddef>
 
#include "CDPL/ConfGen/APIPrefix.hpp"
 
 
namespace CDPL
{
 
    namespace ConfGen
    {
 
        class CDPL_CONFGEN_API FragmentConformerGeneratorSettings
        {
 
          public:
            static const FragmentConformerGeneratorSettings DEFAULT;
 
            static const FragmentConformerGeneratorSettings FAST;
 
            static const FragmentConformerGeneratorSettings THOROUGH;
 
            class CDPL_CONFGEN_API FragmentSettings
            {
 
              public:
                FragmentSettings();
 
                void setMaxNumSampledConformers(std::size_t max_num);
 
                std::size_t getMaxNumSampledConformers() const;
 
                void setMinNumSampledConformers(std::size_t min_num);
 
                std::size_t getMinNumSampledConformers() const;
 
                void setTimeout(std::size_t mil_secs);
 
                std::size_t getTimeout() const;
 
                void setEnergyWindow(double win_size);
 
                double getEnergyWindow() const;
 
                void setMaxNumOutputConformers(std::size_t max_num);
 
                std::size_t getMaxNumOutputConformers() const;
 
                void setMinRMSD(double min_rmsd);
 
                double getMinRMSD() const;
 
              private:
                std::size_t maxNumSampledConfs;
                std::size_t minNumSampledConfs;
                std::size_t maxNumOutputConfs;
                std::size_t timeout;
                double      eWindow;
                double      minRMSD;
            };
 
            FragmentConformerGeneratorSettings();
 
            virtual ~FragmentConformerGeneratorSettings() {}
 
            void preserveInputBondingGeometries(bool preserve);
 
            bool preserveInputBondingGeometries() 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;
 
            void setMaxNumRefinementIterations(std::size_t max_iter);
 
            std::size_t getMaxNumRefinementIterations() const;
 
            void setRefinementStopGradient(double grad_norm);
 
            double getRefinementStopGradient() const;
 
            void setMacrocycleRotorBondCountThreshold(std::size_t min_count);
 
            std::size_t getMacrocycleRotorBondCountThreshold() const;
 
            FragmentSettings& getChainSettings();
 
            const FragmentSettings& getChainSettings() const;
 
            FragmentSettings& getMacrocycleSettings();
 
            const FragmentSettings& getMacrocycleSettings() const;
 
            FragmentSettings& getSmallRingSystemSettings();
 
            const FragmentSettings& getSmallRingSystemSettings() const;
 
            void setSmallRingSystemSamplingFactor(std::size_t factor);
 
            std::size_t getSmallRingSystemSamplingFactor() const;
 
          private:
            bool             preserveBondGeom;
            unsigned int     forceFieldType;
            bool             strictParam;
            double           dielectricConst;
            double           distExponent;
            std::size_t      maxNumRefIters;
            double           refStopGrad;
            std::size_t      mcRotorBondCountThresh;
            std::size_t      srSamplingFactor;
            FragmentSettings chainSettings;
            FragmentSettings mcSettings;
            FragmentSettings srSettings;
        };
    } // namespace ConfGen
} // namespace CDPL
 
#endif // CDPL_CONFGEN_FRAGMENTCONFORMERGENERATORSETTINGS_HPP