TorsionRule.hpp

Go to the documentation of this file.

/* 
 * TorsionRule.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_CONFGEN_TORSIONRULE_HPP
#define CDPL_CONFGEN_TORSIONRULE_HPP
 
#include <vector>
#include <cstddef>
#include <string>
 
#include "CDPL/ConfGen/APIPrefix.hpp"
#include "CDPL/Chem/MolecularGraph.hpp"
 
 
namespace CDPL
{
 
    namespace ConfGen
    {
 
        class CDPL_CONFGEN_API TorsionRule
        {
 
          public:
            class AngleEntry;
 
          private:
            typedef std::vector<AngleEntry> AngleEntryList;
 
          public:
            class AngleEntry
            {
 
              public:
                AngleEntry(double ang, double tol1 = 0.0, double tol2 = 0.0, double score = 0.0):
                    angle(ang), tolerance1(tol1), tolerance2(tol2), score(score) {}
 
                double getAngle() const
                {
                    return angle;
                }
 
                double getTolerance1() const
                {
                    return tolerance1;
                }
 
                double getTolerance2() const
                {
                    return tolerance2;
                }
 
                double getScore() const
                {
                    return score;
                }
 
              private:
                double angle;
                double tolerance1;
                double tolerance2;
                double score;
            };
 
            typedef AngleEntryList::iterator       AngleEntryIterator;
            typedef AngleEntryList::const_iterator ConstAngleEntryIterator;
 
            const std::string& getMatchPatternString() const;
 
            void setMatchPatternString(const std::string& ptn_str);
 
            const Chem::MolecularGraph::SharedPointer& getMatchPattern() const;
 
            void setMatchPattern(const Chem::MolecularGraph::SharedPointer& ptn);
 
            void addAngle(const AngleEntry& ang_entry);
 
            void addAngle(double angle, double tol1 = 0.0, double tol2 = 0.0, double score = 0.0);
 
            std::size_t getNumAngles() const;
 
            const AngleEntry& getAngle(std::size_t idx) const;
 
            void removeAngle(std::size_t idx);
 
            void removeAngle(const AngleEntryIterator& it);
 
            AngleEntryIterator getAnglesBegin();
 
            AngleEntryIterator getAnglesEnd();
 
            ConstAngleEntryIterator getAnglesBegin() const;
 
            ConstAngleEntryIterator getAnglesEnd() const;
 
            AngleEntryIterator begin();
 
            AngleEntryIterator end();
 
            ConstAngleEntryIterator begin() const;
 
            ConstAngleEntryIterator end() const;
 
            void swap(TorsionRule& rule);
 
            void clear();
 
          private:
            void checkAngleIndex(std::size_t idx, bool it) const;
 
            std::string                         matchPatternStr;
            Chem::MolecularGraph::SharedPointer matchPattern;
            AngleEntryList                      angles;
        };
    } // namespace ConfGen
} // namespace CDPL
 
#endif // CDPL_CONFGEN_TORSIONRULE_HPP