TorsionCategory.hpp

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/* 
 * TorsionCategory.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_TORSIONCATEGORY_HPP
#define CDPL_CONFGEN_TORSIONCATEGORY_HPP
 
#include <vector>
#include <string>
#include <cstddef>
 
#include "CDPL/ConfGen/APIPrefix.hpp"
#include "CDPL/ConfGen/TorsionRule.hpp"
#include "CDPL/Chem/MolecularGraph.hpp"
 
 
namespace CDPL
{
 
    namespace ConfGen
    {
 
        class CDPL_CONFGEN_API TorsionCategory
        {
 
            typedef std::vector<TorsionCategory> CategoryList;
            typedef std::vector<TorsionRule>     RuleList;
 
          public:
            typedef CategoryList::iterator       CategoryIterator;
            typedef CategoryList::const_iterator ConstCategoryIterator;
            typedef RuleList::iterator           RuleIterator;
            typedef RuleList::const_iterator     ConstRuleIterator;
 
            TorsionCategory();
 
            virtual ~TorsionCategory() {}
 
            const std::string& getName() const;
 
            void setName(const std::string& name);
 
            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);
 
            unsigned int getBondAtom1Type() const;
 
            void setBondAtom1Type(unsigned int type);
 
            unsigned int getBondAtom2Type() const;
 
            void setBondAtom2Type(unsigned int type);
 
            TorsionCategory& addCategory();
 
            TorsionCategory& addCategory(const TorsionCategory& cat);
 
            TorsionRule& addRule();
 
            TorsionRule& addRule(const TorsionRule& rule);
 
            std::size_t getNumCategories(bool recursive = false) const;
 
            std::size_t getNumRules(bool recursive = false) const;
 
            TorsionCategory& getCategory(std::size_t idx);
 
            const TorsionCategory& getCategory(std::size_t idx) const;
 
            TorsionRule& getRule(std::size_t idx);
 
            const TorsionRule& getRule(std::size_t idx) const;
 
            void removeCategory(std::size_t idx);
 
            void removeRule(std::size_t idx);
 
            void removeCategory(const CategoryIterator& it);
 
            void removeRule(const RuleIterator& it);
 
            CategoryIterator getCategoriesBegin();
 
            CategoryIterator getCategoriesEnd();
 
            ConstCategoryIterator getCategoriesBegin() const;
 
            ConstCategoryIterator getCategoriesEnd() const;
 
            RuleIterator getRulesBegin();
 
            RuleIterator getRulesEnd();
 
            ConstRuleIterator getRulesBegin() const;
 
            ConstRuleIterator getRulesEnd() const;
 
            void swap(TorsionCategory& cat);
 
            void clear();
 
          private:
            void checkCategoryIndex(std::size_t idx, bool it) const;
 
            void checkRuleIndex(std::size_t idx, bool it) const;
 
            std::string                         name;
            std::string                         matchPatternStr;
            Chem::MolecularGraph::SharedPointer matchPattern;
            unsigned int                        bondAtom1Type;
            unsigned int                        bondAtom2Type;
            RuleList                            rules;
            CategoryList                        categories;
        };
    } // namespace ConfGen
} // namespace CDPL
 
#endif // CDPL_CONFGEN_TORSIONCATEGORY_HPP