KuvekPocketDescriptorCalculator.hpp

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/* 
 * KuvekPocketDescriptorCalculator.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_DESCR_BURIEDNESSSCORE_HPP
#define CDPL_DESCR_BURIEDNESSSCORE_HPP
 
#include <cstddef>
#include <vector>
#include <functional>
 
#include "CDPL/Descr/APIPrefix.hpp"
#include "CDPL/Chem/Atom3DCoordinatesFunction.hpp"
#include "CDPL/Math/Vector.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class AtomContainer;
    }
 
    namespace Descr
    {
 
        class CDPL_DESCR_API KuvekPocketDescriptorCalculator
        {
 
          public:
            static constexpr double DEF_PROBE_RADIUS                 = 20.0;
            static constexpr double DEF_MAX_ATOM_TO_SPHERE_SURF_DIST = 2.0;
            static constexpr std::size_t DEF_NUM_TEST_VECTORS        = 492;
 
            typedef std::function<double(const Chem::Atom&)> AtomChargeFunction;
            
            KuvekPocketDescriptorCalculator(double sphere_radius = DEF_PROBE_RADIUS,
                                            std::size_t num_test_vecs = DEF_NUM_TEST_VECTORS,
                                            double max_atom_to_sphr_surf_dist = DEF_MAX_ATOM_TO_SPHERE_SURF_DIST);
 
            void setSphereRadius(double radius);
 
            double getSphereRadius() const;
 
            void setMaxAtomToSphereSurfaceDistance(double dist);
 
            double getMaxAtomToSphereSurfaceDistance() const;
 
            void setNumTestVectors(std::size_t num_vectors);
 
            std::size_t getNumTestVectors() const;
 
            const Math::Vector3D& getTestVector(std::size_t idx);
            
            void setAtom3DCoordinatesFunction(const Chem::Atom3DCoordinatesFunction& func);
 
            const Chem::Atom3DCoordinatesFunction& getAtom3DCoordinatesFunction() const;
 
            void setAtomChargeFunction(const AtomChargeFunction& func);
 
            const AtomChargeFunction& getAtomChargeFunction() const;
            
            void calculate(const Math::Vector3D& sphere_ctr, const Chem::AtomContainer& atoms, Math::DVector& descr);
 
          private:
            void genTestVectors();
          
            typedef std::vector<Math::Vector3D> PointList;
 
            double                          sphereRadius;
            std::size_t                     numTestVectors;
            double                          maxAtomToSphereSurfDist;
            Chem::Atom3DCoordinatesFunction coordsFunc;
            AtomChargeFunction              chargeFunc;
            PointList                       testVectors;
        };
    } // namespace DESCR
} // namespace CDPL
 
#endif // CDPL_DESCR_BURIEDNESSSCORE_HPP