InteractionAnalyzer.hpp

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/* 
 * InteractionAnalyzer.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_INTERACTIONANALYZER_HPP
#define CDPL_PHARM_INTERACTIONANALYZER_HPP
 
#include <utility>
#include <map>
#include <functional>
 
#include "CDPL/Pharm/APIPrefix.hpp"
#include "CDPL/Pharm/FeatureMapping.hpp"
 
 
namespace CDPL
{
 
    namespace Pharm
    {
 
        class FeatureContainer;
        class Feature;
 
        class CDPL_PHARM_API InteractionAnalyzer
        {
 
          public:
            typedef std::function<bool(const Feature&, const Feature&)> ConstraintFunction;
 
            InteractionAnalyzer() {}
 
            virtual ~InteractionAnalyzer() {}
 
            void setConstraintFunction(unsigned int type1, unsigned type2, const ConstraintFunction& func);
 
            void removeConstraintFunction(unsigned int type1, unsigned type2);
 
            const ConstraintFunction& getConstraintFunction(unsigned int type1, unsigned type2) const;
 
            void analyze(const FeatureContainer& cntnr1, const FeatureContainer& cntnr2, FeatureMapping& iactions, bool append = false) const;
 
          private:
            typedef std::pair<unsigned int, unsigned int>         FeatureTypePair;
            typedef std::map<FeatureTypePair, ConstraintFunction> ConstraintFunctionMap;
 
            ConstraintFunctionMap constraintFuncMap;
        };
    } // namespace Pharm
} // namespace CDPL
 
#endif // CDPL_PHARM_INTERACTIONANALYZER_HPP