FeatureGeometryMatchFunctor.hpp

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/* 
 * FeatureGeometryMatchFunctor.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_FEATUREGEOMETRYMATCHFUNCTOR_HPP
#define CDPL_PHARM_FEATUREGEOMETRYMATCHFUNCTOR_HPP
 
#include "CDPL/Pharm/APIPrefix.hpp"
 
#include "CDPL/Math/Matrix.hpp"
#include "CDPL/Math/Vector.hpp"
 
 
namespace CDPL
{
 
    namespace Pharm
    {
 
        class Feature;
 
        class CDPL_PHARM_API FeatureGeometryMatchFunctor
        {
 
          public:
            static constexpr double DEF_MAX_HBA_INTERACTION_DIR_ANGLE     = 85.0;
            static constexpr double DEF_MAX_HBA_ORIENTATION_DEVIATION     = 45.0;
            static constexpr double DEF_MAX_HBD_INTERACTION_DIR_DEVIATION = 45.0;
            static constexpr double DEF_MAX_XBA_INTERACTION_DIR_DEVIATION = 45.0;
            static constexpr double DEF_MAX_XBD_INTERACTION_DIR_DEVIATION = 45.0;
            static constexpr double DEF_MAX_AR_ORIENTATION_DEVIATION      = 45.0;
 
            FeatureGeometryMatchFunctor(double max_hba_int_dir_angle = DEF_MAX_HBA_INTERACTION_DIR_ANGLE,
                                        double max_hba_orient_dev    = DEF_MAX_HBA_ORIENTATION_DEVIATION,
                                        double max_hbd_int_dir_dev   = DEF_MAX_HBD_INTERACTION_DIR_DEVIATION,
                                        double max_xba_int_dir_dev   = DEF_MAX_XBA_INTERACTION_DIR_DEVIATION,
                                        double max_xbd_int_dir_dev   = DEF_MAX_XBD_INTERACTION_DIR_DEVIATION,
                                        double max_ar_orient_dev     = DEF_MAX_AR_ORIENTATION_DEVIATION);
 
            double getMaxHBAInteractionDirAngle() const;
 
            void setMaxHBAInteractionDirAngle(double angle);
 
            double getMaxHBAOrientationDeviation() const;
 
            void setMaxHBAOrientationDeviation(double angle);
 
            double getMaxHBDInteractionDirDeviation() const;
 
            void setMaxHBDInteractionDirDeviation(double angle);
 
            double getMaxXBDInteractionDirDeviation() const;
 
            void setMaxXBDInteractionDirDeviation(double angle);
 
            double getMaxXBAInteractionDirDeviation() const;
 
            void setMaxXBAInteractionDirDeviation(double angle);
 
            double getMaxAROrientationDeviation() const;
 
            void setMaxAROrientationDeviation(double angle);
 
            double operator()(const Feature& ftr1, const Feature& ftr2) const;
 
            double operator()(const Feature& ftr1, const Feature& ftr2, const Math::Matrix4D& xform) const;
 
          private:
            double calcHBDFeatureMatchScore(const Feature& ftr1, const Feature& ftr2, const Math::Matrix4D& xform) const;
            double calcHBAFeatureMatchScore(const Feature& ftr1, const Feature& ftr2, const Math::Matrix4D& xform) const;
            double calcXBDFeatureMatchScore(const Feature& ftr1, const Feature& ftr2, const Math::Matrix4D& xform) const;
            double calcXBAFeatureMatchScore(const Feature& ftr1, const Feature& ftr2, const Math::Matrix4D& xform) const;
            double calcARFeatureMatchScore(const Feature& ftr1, const Feature& ftr2, const Math::Matrix4D& xform) const;
 
            void transformOrientation(const Feature& ftr, const Math::Matrix4D& xform, Math::Vector3D& trans_orient) const;
 
            double maxHBAInteractionDirAngle;
            double maxHBAOrientationDeviation;
            double maxHBDInteractionDirDeviation;
            double maxXBAInteractionDirDeviation;
            double maxXBDInteractionDirDeviation;
            double maxAROrientationDeviation;
        };
    } // namespace Pharm
} // namespace CDPL
 
#endif // CDPL_PHARM_FEATUREGEOMETRYMATCHFUNCTOR_HPP