MMFF94TorsionParameterTable.hpp

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/* 
 * MMFF94TorsionParameterTable.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_FORCEFIELD_MMFF94TORSIONPARAMETERTABLE_HPP
#define CDPL_FORCEFIELD_MMFF94TORSIONPARAMETERTABLE_HPP
 
#include <cstddef>
#include <cstdint>
#include <iosfwd>
#include <unordered_map>
#include <memory>
#include <functional>
 
#include <boost/iterator/transform_iterator.hpp>
 
#include "CDPL/ForceField/APIPrefix.hpp"
 
 
namespace CDPL
{
 
    namespace ForceField
    {
 
        class CDPL_FORCEFIELD_API MMFF94TorsionParameterTable
        {
 
          public:
            class Entry;
 
          private:
            typedef std::unordered_map<std::uint64_t, Entry> DataStorage;
 
          public:
            typedef std::shared_ptr<MMFF94TorsionParameterTable> SharedPointer;
 
            class CDPL_FORCEFIELD_API Entry
            {
 
              public:
                Entry();
 
                Entry(unsigned int tor_type_idx, unsigned int term_atom1_type, unsigned int ctr_atom1_type, unsigned int ctr_atom2_type,
                      unsigned int term_atom2_type, double tor_param1, double tor_param2, double tor_param3);
 
                unsigned int getTorsionTypeIndex() const;
 
                unsigned int getTerminalAtom1Type() const;
 
                unsigned int getCenterAtom1Type() const;
 
                unsigned int getCenterAtom2Type() const;
 
                unsigned int getTerminalAtom2Type() const;
 
                double getTorsionParameter1() const;
 
                double getTorsionParameter2() const;
 
                double getTorsionParameter3() const;
 
                operator bool() const;
 
              private:
                unsigned int torTypeIdx;
                unsigned int termAtom1Type;
                unsigned int ctrAtom1Type;
                unsigned int ctrAtom2Type;
                unsigned int termAtom2Type;
                double       torParam1;
                double       torParam2;
                double       torParam3;
                bool         initialized;
            };
 
            typedef boost::transform_iterator<std::function<const Entry&(const DataStorage::value_type&)>,
                                              DataStorage::const_iterator>
                ConstEntryIterator;
 
            typedef boost::transform_iterator<std::function<Entry&(DataStorage::value_type&)>,
                                              DataStorage::iterator>
                EntryIterator;
 
            MMFF94TorsionParameterTable();
 
            void addEntry(unsigned int tor_type_idx, unsigned int term_atom1_type, unsigned int ctr_atom1_type, unsigned int ctr_atom2_type,
                          unsigned int term_atom2_type, double tor_param1, double tor_param2, double tor_param3);
 
            const Entry& getEntry(unsigned int tor_type_idx, unsigned int term_atom1_type, unsigned int ctr_atom1_type, unsigned int ctr_atom2_type,
                                  unsigned int term_atom2_type) const;
 
            std::size_t getNumEntries() const;
 
            void clear();
 
            bool removeEntry(unsigned int tor_type_idx, unsigned int term_atom1_type, unsigned int ctr_atom1_type, unsigned int ctr_atom2_type,
                             unsigned int term_atom2_type);
 
            EntryIterator removeEntry(const EntryIterator& it);
 
            ConstEntryIterator getEntriesBegin() const;
 
            ConstEntryIterator getEntriesEnd() const;
 
            EntryIterator getEntriesBegin();
 
            EntryIterator getEntriesEnd();
 
            ConstEntryIterator begin() const;
 
            ConstEntryIterator end() const;
 
            EntryIterator begin();
 
            EntryIterator end();
 
            void load(std::istream& is);
 
            void loadDefaults(unsigned int param_set);
 
            static void set(const SharedPointer& table, unsigned int param_set);
 
            static const SharedPointer& get(unsigned int param_set);
 
          private:
            static SharedPointer defaultDynTable;
            static SharedPointer defaultStatTable;
            static SharedPointer defaultStatRefTable;
            DataStorage          entries;
        };
    } // namespace ForceField
} // namespace CDPL
 
#endif // CDPL_FORCEFIELD_MMFF94TORSIONPARAMETERTABLE_HPP