HashCodeCalculator.hpp

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/* 
 * HashCodeCalculator.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_CHEM_HASHCODECALCULATOR_HPP
#define CDPL_CHEM_HASHCODECALCULATOR_HPP
 
#include <cstddef>
#include <cstdint>
#include <vector>
#include <functional>
 
#include "CDPL/Chem/APIPrefix.hpp"
#include "CDPL/Chem/AtomPropertyFlag.hpp"
#include "CDPL/Chem/BondPropertyFlag.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class MolecularGraph;
        class Atom;
        class Bond;
 
        class CDPL_CHEM_API HashCodeCalculator
        {
 
          public:
            static constexpr unsigned int DEF_ATOM_PROPERTY_FLAGS =
                AtomPropertyFlag::TYPE | AtomPropertyFlag::ISOTOPE |
                AtomPropertyFlag::H_COUNT | AtomPropertyFlag::FORMAL_CHARGE |
                AtomPropertyFlag::CIP_CONFIGURATION | AtomPropertyFlag::AROMATICITY;
 
            static constexpr unsigned int DEF_BOND_PROPERTY_FLAGS =
                BondPropertyFlag::ORDER | BondPropertyFlag::TOPOLOGY |
                BondPropertyFlag::AROMATICITY | BondPropertyFlag::CIP_CONFIGURATION;
 
            class CDPL_CHEM_API DefAtomHashSeedFunctor
            {
 
              public:
                DefAtomHashSeedFunctor(const HashCodeCalculator& calculator, unsigned int flags = DEF_ATOM_PROPERTY_FLAGS):
                    calculator(calculator), flags(flags) {}
 
                std::uint64_t operator()(const Atom& atom) const;
 
              private:
                std::uint64_t getAtomTypeHashSeed(const Atom&) const;
                std::uint64_t getAtomIsotopeHashSeed(const Atom&) const;
                std::uint64_t getAtomChargeHashSeed(const Atom&) const;
                std::uint64_t getAtomHCountHashSeed(const Atom&) const;
                std::uint64_t getAtomConfigHashSeed(const Atom&) const;
                std::uint64_t getAtomAromaticityHashSeed(const Atom&) const;
 
                const HashCodeCalculator& calculator;
                unsigned int              flags;
            };
 
            class CDPL_CHEM_API DefBondHashSeedFunctor
            {
 
              public:
                DefBondHashSeedFunctor(unsigned int flags = DEF_BOND_PROPERTY_FLAGS):
                    flags(flags) {}
 
                std::uint64_t operator()(const Bond& bond) const;
 
              private:
                std::uint64_t getBondTypeHashSeed(const Bond&) const;
                std::uint64_t getBondConfigHashSeed(const Bond&) const;
                std::uint64_t getBondTopologyHashSeed(const Bond&) const;
 
                unsigned int flags;
            };
 
            typedef std::function<std::uint64_t(const Atom&)> AtomHashSeedFunction;
 
            typedef std::function<std::uint64_t(const Bond&)> BondHashSeedFunction;
 
            HashCodeCalculator();
 
            HashCodeCalculator(const MolecularGraph& molgraph);
 
            HashCodeCalculator(const HashCodeCalculator&) = delete;
 
            HashCodeCalculator& operator=(const HashCodeCalculator&) = delete;
 
            void setAtomHashSeedFunction(const AtomHashSeedFunction& func);
 
            void setBondHashSeedFunction(const BondHashSeedFunction& func);
 
            std::uint64_t calculate(const MolecularGraph& molgraph);
 
            std::uint64_t getResult() const;
 
          private:
            void init(const MolecularGraph&);
 
            void calcAtomHashCodes();
            void calcBondHashCodes();
            void calcSHAHashCode();
 
            typedef std::vector<std::uint64_t> UInt64Array;
            typedef std::vector<std::size_t>   IndexList;
 
            const MolecularGraph* molGraph;
            AtomHashSeedFunction  atomHashSeedFunc;
            BondHashSeedFunction  bondHashSeedFunc;
            UInt64Array           atomHashCodes;
            UInt64Array           bondHashCodes;
            UInt64Array           tmpHashCodes1;
            UInt64Array           tmpHashCodes2;
            UInt64Array           shaInput;
            std::uint8_t          shaHashCode[20];
        };
    } // namespace Chem
} // namespace CDPL
 
#endif // CDPL_CHEM_HASHCODECALCULATOR_HPP