TorsionDriver.hpp

Go to the documentation of this file.

/* 
 * TorsionDriver.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_TORSIONDRIVER_HPP
#define CDPL_CONFGEN_TORSIONDRIVER_HPP
 
#include <cstddef>
#include <memory>
 
#include <boost/iterator/indirect_iterator.hpp>
 
#include "CDPL/ConfGen/APIPrefix.hpp"
#include "CDPL/ConfGen/TorsionDriverSettings.hpp"
#include "CDPL/ConfGen/TorsionLibrary.hpp"
#include "CDPL/ConfGen/CallbackFunction.hpp"
#include "CDPL/ConfGen/LogMessageCallbackFunction.hpp"
#include "CDPL/ConfGen/ConformerDataArray.hpp"
#include "CDPL/Util/BitSet.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class MolecularGraph;
        class Fragment;
    } // namespace Chem
 
    namespace ConfGen
    {
 
        class TorsionDriverImpl;
 
        class CDPL_CONFGEN_API TorsionDriver
        {
 
          public:
            typedef boost::indirect_iterator<ConformerDataArray::const_iterator, const ConformerData> ConstConformerIterator;
            typedef boost::indirect_iterator<ConformerDataArray::const_iterator, ConformerData>       ConformerIterator;
 
            TorsionDriver();
 
            TorsionDriver(const TorsionDriver&) = delete;
 
            ~TorsionDriver();
 
            TorsionDriver& operator=(const TorsionDriver&) = delete;
 
            const TorsionDriverSettings& getSettings() const;
 
            TorsionDriverSettings& getSettings();
 
            void clearTorsionLibraries();
 
            void addTorsionLibrary(const TorsionLibrary::SharedPointer& lib);
 
            void setAbortCallback(const CallbackFunction& func);
 
            const CallbackFunction& getAbortCallback() const;
 
            void setTimeoutCallback(const CallbackFunction& func);
 
            const CallbackFunction& getTimeoutCallback() const;
 
            void setLogMessageCallback(const LogMessageCallbackFunction& func);
 
            const LogMessageCallbackFunction& getLogMessageCallback() const;
 
            unsigned int setup(const Chem::MolecularGraph& molgraph);
 
            unsigned int setup(const Chem::MolecularGraph& molgraph, const Util::BitSet& bond_mask);
 
            void clearInputCoordinates();
 
            void clearInputCoordinates(std::size_t frag_idx);
 
            void addInputCoordinates(const Math::Vector3DArray& coords);
 
            void addInputCoordinates(const Math::Vector3DArray& coords, std::size_t frag_idx);
 
            void addInputCoordinates(const ConformerData& conf_data, std::size_t frag_idx);
 
            void addInputCoordinates(const ConformerData::SharedPointer& conf_data, std::size_t frag_idx);
 
            std::size_t getNumFragments() const;
 
            const Chem::Fragment& getFragment(std::size_t idx) const;
 
            unsigned int generateConformers();
 
            std::size_t getNumConformers() const;
 
            const ConformerData& getConformer(std::size_t idx) const;
 
            ConformerData& getConformer(std::size_t idx);
 
            ConstConformerIterator getConformersBegin() const;
 
            ConstConformerIterator getConformersEnd() const;
 
            ConformerIterator getConformersBegin();
 
            ConformerIterator getConformersEnd();
 
            ConstConformerIterator begin() const;
 
            ConstConformerIterator end() const;
 
            ConformerIterator begin();
 
            ConformerIterator end();
 
          private:
            typedef std::unique_ptr<TorsionDriverImpl> ImplementationPointer;
 
            ImplementationPointer impl;
        };
    } // namespace ConfGen
} // namespace CDPL
 
#endif // CDPL_CONFGEN_TORSIONDRIVER_HPP