HBondingInteractionScore.hpp

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/* 
 * HBondingInteractionScore.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_HBONDINGINTERACTIONSCORE_HPP
#define CDPL_PHARM_HBONDINGINTERACTIONSCORE_HPP
 
#include <functional>
 
#include "CDPL/Pharm/APIPrefix.hpp"
#include "CDPL/Pharm/FeatureInteractionScore.hpp"
 
 
namespace CDPL
{
 
    namespace Pharm
    {
 
        class CDPL_PHARM_API HBondingInteractionScore : public FeatureInteractionScore
        {
 
          public:
            static constexpr double DEF_MIN_HB_LENGTH = 1.2;
            static constexpr double DEF_MAX_HB_LENGTH = 2.8;
            static constexpr double DEF_MIN_AHD_ANGLE = 150.0;
            static constexpr double DEF_MAX_ACC_ANGLE = 75.0;
 
            typedef std::shared_ptr<HBondingInteractionScore> SharedPointer;
 
            typedef std::function<double(double)> DistanceScoringFunction;
            typedef std::function<double(double)> AngleScoringFunction;
 
            HBondingInteractionScore(bool don_acc, double min_len = DEF_MIN_HB_LENGTH, double max_len = DEF_MAX_HB_LENGTH,
                                     double min_ahd_ang = DEF_MIN_AHD_ANGLE, double max_acc_ang = DEF_MAX_ACC_ANGLE);
 
            double getMinLength() const;
 
            double getMaxLength() const;
 
            double getMinAHDAngle() const;
 
            double getMaxAcceptorAngle() const;
 
            void setDistanceScoringFunction(const DistanceScoringFunction& func);
 
            void setAcceptorAngleScoringFunction(const AngleScoringFunction& func);
 
            void setAHDAngleScoringFunction(const AngleScoringFunction& func);
 
            double operator()(const Feature& ftr1, const Feature& ftr2) const;
 
            double operator()(const Math::Vector3D& ftr1_pos, const Feature& ftr2) const;
 
          private:
            bool                    donAccOrder;
            double                  minLength;
            double                  maxLength;
            double                  minAHDAngle;
            double                  maxAccAngle;
            DistanceScoringFunction distScoringFunc;
            AngleScoringFunction    accAngleScoringFunc;
            AngleScoringFunction    ahdAngleScoringFunc;
        };
    } // namespace Pharm
} // namespace CDPL
 
#endif // CDPL_PHARM_HBONDINGINTERACTIONSCORE_HPP