XBondingInteractionScore.hpp

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/* 
 * XBondingInteractionScore.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_XBONDINGINTERACTIONSCORE_HPP
#define CDPL_PHARM_XBONDINGINTERACTIONSCORE_HPP
 
#include <functional>
 
#include "CDPL/Pharm/APIPrefix.hpp"
#include "CDPL/Pharm/FeatureInteractionScore.hpp"
 
 
namespace CDPL
{
 
    namespace Pharm
    {
 
        class Feature;
 
        class CDPL_PHARM_API XBondingInteractionScore : public FeatureInteractionScore
        {
 
          public:
            static constexpr double DEF_MIN_AX_DISTANCE = 1.6;
            static constexpr double DEF_MAX_AX_DISTANCE = 4.0;
            static constexpr double DEF_MIN_AXB_ANGLE   = 150.0;
            static constexpr double DEF_MAX_ACC_ANGLE   = 35.0;
 
            typedef std::shared_ptr<XBondingInteractionScore> SharedPointer;
 
            typedef std::function<double(double)> DistanceScoringFunction;
            typedef std::function<double(double)> AngleScoringFunction;
 
            XBondingInteractionScore(bool don_acc, double min_ax_dist = DEF_MIN_AX_DISTANCE, double max_ax_dist = DEF_MAX_AX_DISTANCE,
                                     double min_axb_ang = DEF_MIN_AXB_ANGLE, double max_acc_ang = DEF_MAX_ACC_ANGLE);
 
            double getMinAXDistance() const;
 
            double getMaxAXDistance() const;
 
            double getMinAXBAngle() const;
 
            double getMaxAcceptorAngle() const;
 
            void setDistanceScoringFunction(const DistanceScoringFunction& func);
 
            void setAcceptorAngleScoringFunction(const AngleScoringFunction& func);
 
            void setAXBAngleScoringFunction(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                  minAXDist;
            double                  maxAXDist;
            double                  minAXBAngle;
            double                  maxAccAngle;
            DistanceScoringFunction distScoringFunc;
            AngleScoringFunction    accAngleScoringFunc;
            AngleScoringFunction    axbAngleScoringFunc;
        };
    } // namespace Pharm
} // namespace CDPL
 
#endif // CDPL_PHARM_XBONDINGINTERACTIONSCORE_HPP