ScreeningSettings.hpp

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/* 
 * ScreeningSettings.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_SHAPE_SCREENINGSETTINGS_HPP
#define CDPL_SHAPE_SCREENINGSETTINGS_HPP
 
#include <cstddef>
#include <limits>
#include <functional>
 
#include "CDPL/Shape/APIPrefix.hpp"
 
 
namespace CDPL
{
 
    namespace Shape
    {
 
        class AlignmentResult;
 
        class CDPL_SHAPE_API ScreeningSettings
        {
 
          public:
            static const ScreeningSettings DEFAULT;
            static constexpr double        NO_CUTOFF = std::numeric_limits<double>::quiet_NaN();
 
            typedef std::function<double(const AlignmentResult&)> ScoringFunction;
 
            enum ScreeningMode
            {
 
                BEST_OVERALL_MATCH,
                BEST_MATCH_PER_QUERY,
                BEST_MATCH_PER_QUERY_CONF
            };
 
            enum ColorFeatureType
            {
 
                NO_FEATURES,
                PHARMACOPHORE_EXP_CHARGES,
                PHARMACOPHORE_IMP_CHARGES
            };
 
            enum AlignmentMode
            {
 
                NO_ALIGNMENT          = 0x0,
                SHAPE_CENTROID        = 0x1,
                ATOM_CENTERS          = 0x2,
                COLOR_FEATURE_CENTERS = 0x4,
                RANDOM                = 0x8
            };
 
            ScreeningSettings();
 
            void setScoringFunction(const ScoringFunction& func);
 
            const ScoringFunction& getScoringFunction() const;
 
            void setColorFeatureType(ColorFeatureType type);
 
            ColorFeatureType getColorFeatureType() const;
 
            void setScreeningMode(ScreeningMode mode);
 
            ScreeningMode getScreeningMode() const;
 
            void setAlignmentMode(AlignmentMode mode);
 
            AlignmentMode getAlignmentMode() const;
 
            void setNumRandomStarts(std::size_t num_starts);
 
            std::size_t getNumRandomStarts() const;
 
            void allCarbonMode(bool all_c);
 
            bool allCarbonMode() const;
 
            void singleConformerSearch(bool single_conf);
 
            bool singleConformerSearch() const;
 
            void optimizeOverlap(bool optimize);
 
            bool optimizeOverlap() const;
 
            void greedyOptimization(bool greedy);
 
            bool greedyOptimization() const;
 
            void setMaxNumOptimizationIterations(std::size_t max_iter);
 
            std::size_t getMaxNumOptimizationIterations() const;
 
            void setOptimizationStopGradient(double grad_norm);
 
            double getOptimizationStopGradient() const;
 
            void setScoreCutoff(double cutoff);
 
            double getScoreCutoff() const;
 
          private:
            ScoringFunction  scoringFunc;
            ColorFeatureType colorFtrType;
            ScreeningMode    screeningMode;
            AlignmentMode    almntMode;
            std::size_t      numRandomStarts;
            bool             allCarbon;
            bool             singleConfSearch;
            bool             optOverlap;
            bool             greedyOpt;
            std::size_t      numOptIter;
            double           optStopGrad;
            double           scoreCutoff;
        };
    } // namespace Shape
} // namespace CDPL
 
#endif // CDPL_SHAPE_SCREENINGSETTINGS_HPP