Chem/ControlParameterFunctions.hpp

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/* 
 * ControlParameterFunctions.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_CONTROLPARAMETERFUNCTIONS_HPP
#define CDPL_CHEM_CONTROLPARAMETERFUNCTIONS_HPP
 
#include <string>
#include <cstddef>
 
#include "CDPL/Chem/APIPrefix.hpp"
 
#include "CDPL/Chem/MultiConfMoleculeInputProcessor.hpp"
 
 
namespace CDPL
{
 
    namespace Base
    {
 
        class ControlParameterContainer;
    }
 
    namespace Chem
    {
 
        CDPL_CHEM_API bool getOrdinaryHydrogenDepleteParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setOrdinaryHydrogenDepleteParameter(Base::ControlParameterContainer& cntnr, bool deplete);
 
        CDPL_CHEM_API bool hasOrdinaryHydrogenDepleteParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearOrdinaryHydrogenDepleteParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API std::size_t getCoordinatesDimensionParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setCoordinatesDimensionParameter(Base::ControlParameterContainer& cntnr, std::size_t dim);
 
        CDPL_CHEM_API bool hasCoordinatesDimensionParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearCoordinatesDimensionParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getStrictErrorCheckingParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setStrictErrorCheckingParameter(Base::ControlParameterContainer& cntnr, bool strict);
 
        CDPL_CHEM_API bool hasStrictErrorCheckingParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearStrictErrorCheckingParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API const std::string& getRecordSeparatorParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setRecordSeparatorParameter(Base::ControlParameterContainer& cntnr, const std::string& sep);
 
        CDPL_CHEM_API bool hasRecordSeparatorParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearRecordSeparatorParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getBondMemberSwapStereoFixParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setBondMemberSwapStereoFixParameter(Base::ControlParameterContainer& cntnr, bool fix);
 
        CDPL_CHEM_API bool hasBondMemberSwapStereoFixParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearBondMemberSwapStereoFixParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getCheckLineLengthParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setCheckLineLengthParameter(Base::ControlParameterContainer& cntnr, bool check);
 
        CDPL_CHEM_API bool hasCheckLineLengthParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearCheckLineLengthParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API unsigned int getMDLCTABVersionParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMDLCTABVersionParameter(Base::ControlParameterContainer& cntnr, unsigned int version);
 
        CDPL_CHEM_API bool hasMDLCTABVersionParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMDLCTABVersionParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getMDLIgnoreParityParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMDLIgnoreParityParameter(Base::ControlParameterContainer& cntnr, bool ignore);
 
        CDPL_CHEM_API bool hasMDLIgnoreParityParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMDLIgnoreParityParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getMDLUpdateTimestampParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMDLUpdateTimestampParameter(Base::ControlParameterContainer& cntnr, bool update);
 
        CDPL_CHEM_API bool hasMDLUpdateTimestampParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMDLUpdateTimestampParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getMDLTrimStringsParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMDLTrimStringsParameter(Base::ControlParameterContainer& cntnr, bool trim);
 
        CDPL_CHEM_API bool hasMDLTrimStringsParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMDLTrimStringsParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getMDLTrimLinesParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMDLTrimLinesParameter(Base::ControlParameterContainer& cntnr, bool trim);
 
        CDPL_CHEM_API bool hasMDLTrimLinesParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMDLTrimLinesParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getMDLTruncateStringsParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMDLTruncateStringsParameter(Base::ControlParameterContainer& cntnr, bool trunc);
 
        CDPL_CHEM_API bool hasMDLTruncateStringsParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMDLTruncateStringsParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getMDLTruncateLinesParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMDLTruncateLinesParameter(Base::ControlParameterContainer& cntnr, bool trunc);
 
        CDPL_CHEM_API bool hasMDLTruncateLinesParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMDLTruncateLinesParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API unsigned int getMDLRXNFileVersionParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMDLRXNFileVersionParameter(Base::ControlParameterContainer& cntnr, unsigned int version);
 
        CDPL_CHEM_API bool hasMDLRXNFileVersionParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMDLRXNFileVersionParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getMDLOutputConfEnergyToEnergyFieldParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMDLOutputConfEnergyToEnergyFieldParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasMDLOutputConfEnergyToEnergyFieldParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMDLOutputConfEnergyToEnergyFieldParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getMDLOutputConfEnergyAsSDEntryParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMDLOutputConfEnergyAsSDEntryParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasMDLOutputConfEnergyAsSDEntryParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMDLOutputConfEnergyAsSDEntryParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getMDLEnableAromaticBondTypesParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMDLEnableAromaticBondTypesParameter(Base::ControlParameterContainer& cntnr, bool enable);
 
        CDPL_CHEM_API bool hasMDLEnableAromaticBondTypesParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMDLEnableAromaticBondTypesParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API const std::string& getMDLConfEnergySDTagParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMDLConfEnergySDTagParameter(Base::ControlParameterContainer& cntnr, const std::string& tag);
 
        CDPL_CHEM_API bool hasMDLConfEnergySDTagParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMDLConfEnergySDTagParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getJMESeparateComponentsParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setJMESeparateComponentsParameter(Base::ControlParameterContainer& cntnr, bool separate);
 
        CDPL_CHEM_API bool hasJMESeparateComponentsParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearJMESeparateComponentsParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API const std::string& getSMILESRecordFormatParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setSMILESRecordFormatParameter(Base::ControlParameterContainer& cntnr, const std::string& format);
 
        CDPL_CHEM_API bool hasSMILESRecordFormatParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearSMILESRecordFormatParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getSMILESOutputCanonicalFormParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setSMILESOutputCanonicalFormParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasSMILESOutputCanonicalFormParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearSMILESOutputCanonicalFormParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getSMILESOutputKekuleFormParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setSMILESOutputKekuleFormParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasSMILESOutputKekuleFormParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearSMILESOutputKekuleFormParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getSMILESOutputAtomStereoParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setSMILESOutputAtomStereoParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasSMILESOutputAtomStereoParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearSMILESOutputAtomStereoParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getSMILESOutputBondStereoParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setSMILESOutputBondStereoParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasSMILESOutputBondStereoParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearSMILESOutputBondStereoParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getSMILESOutputRingBondStereoParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setSMILESOutputRingBondStereoParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasSMILESOutputRingBondStereoParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearSMILESOutputRingBondStereoParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API std::size_t getSMILESMinStereoBondRingSizeParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setSMILESMinStereoBondRingSizeParameter(Base::ControlParameterContainer& cntnr, std::size_t min_size);
 
        CDPL_CHEM_API bool hasSMILESMinStereoBondRingSizeParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearSMILESMinStereoBondRingSizeParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getSMILESOutputIsotopeParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setSMILESOutputIsotopeParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasSMILESOutputIsotopeParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearSMILESOutputIsotopeParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getSMILESOutputHydrogenCountParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setSMILESOutputHydrogenCountParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasSMILESOutputHydrogenCountParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearSMILESOutputHydrogenCountParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getSMILESMolOutputAtomMappingIDParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setSMILESMolOutputAtomMappingIDParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasSMILESMolOutputAtomMappingIDParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearSMILESMolOutputAtomMappingIDParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getSMILESRxnOutputAtomMappingIDParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setSMILESRxnOutputAtomMappingIDParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasSMILESRxnOutputAtomMappingIDParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearSMILESRxnOutputAtomMappingIDParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getSMILESOutputSingleBondsParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setSMILESOutputSingleBondsParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasSMILESOutputSingleBondsParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearSMILESOutputSingleBondsParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getSMILESOutputAromaticBondsParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setSMILESOutputAromaticBondsParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasSMILESOutputAromaticBondsParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearSMILESOutputAromaticBondsParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getSMILESNoOrganicSubsetParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setSMILESNoOrganicSubsetParameter(Base::ControlParameterContainer& cntnr, bool no_subset);
 
        CDPL_CHEM_API bool hasSMILESNoOrganicSubsetParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearSMILESNoOrganicSubsetParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API const std::string& getINCHIInputOptionsParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setINCHIInputOptionsParameter(Base::ControlParameterContainer& cntnr, const std::string& opts);
 
        CDPL_CHEM_API bool hasINCHIInputOptionsParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearINCHIInputOptionsParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API const std::string& getINCHIOutputOptionsParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setINCHIOutputOptionsParameter(Base::ControlParameterContainer& cntnr, const std::string& opts);
 
        CDPL_CHEM_API bool hasINCHIOutputOptionsParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearINCHIOutputOptionsParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getMultiConfImportParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMultiConfImportParameter(Base::ControlParameterContainer& cntnr, bool multi_conf);
 
        CDPL_CHEM_API bool hasMultiConfImportParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMultiConfImportParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getMultiConfExportParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMultiConfExportParameter(Base::ControlParameterContainer& cntnr, bool multi_conf);
 
        CDPL_CHEM_API bool hasMultiConfExportParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMultiConfExportParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getOutputConfEnergyAsCommentParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setOutputConfEnergyAsCommentParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasOutputConfEnergyAsCommentParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearOutputConfEnergyAsCommentParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API const std::string& getConfIndexNameSuffixPatternParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setConfIndexNameSuffixPatternParameter(Base::ControlParameterContainer& cntnr, const std::string& pattern);
 
        CDPL_CHEM_API bool hasConfIndexNameSuffixPatternParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearConfIndexNameSuffixPatternParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API const MultiConfMoleculeInputProcessor::SharedPointer& getMultiConfInputProcessorParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMultiConfInputProcessorParameter(Base::ControlParameterContainer& cntnr, const MultiConfMoleculeInputProcessor::SharedPointer& proc);
 
        CDPL_CHEM_API bool hasMultiConfInputProcessorParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMultiConfInputProcessorParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getCDFOutputSinglePrecisionFloatsParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setCDFOutputSinglePrecisionFloatsParameter(Base::ControlParameterContainer& cntnr, bool single_prec);
 
        CDPL_CHEM_API bool hasCDFOutputSinglePrecisionFloatsParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearCDFOutputSinglePrecisionFloatsParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getMOL2EnableExtendedAtomTypesParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMOL2EnableExtendedAtomTypesParameter(Base::ControlParameterContainer& cntnr, bool enable);
 
        CDPL_CHEM_API bool hasMOL2EnableExtendedAtomTypesParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMOL2EnableExtendedAtomTypesParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getMOL2EnableAromaticBondTypesParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMOL2EnableAromaticBondTypesParameter(Base::ControlParameterContainer& cntnr, bool enable);
 
        CDPL_CHEM_API bool hasMOL2EnableAromaticBondTypesParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMOL2EnableAromaticBondTypesParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getMOL2ReadPartialAsFormalChargesParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMOL2ReadPartialAsFormalChargesParameter(Base::ControlParameterContainer& cntnr, bool read);
 
        CDPL_CHEM_API bool hasMOL2ReadPartialAsFormalChargesParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMOL2ReadPartialAsFormalChargesParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getMOL2CalcFormalChargesParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMOL2CalcFormalChargesParameter(Base::ControlParameterContainer& cntnr, bool calc);
 
        CDPL_CHEM_API bool hasMOL2CalcFormalChargesParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMOL2CalcFormalChargesParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API unsigned int getMOL2ChargeTypeParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMOL2ChargeTypeParameter(Base::ControlParameterContainer& cntnr, unsigned int type);
 
        CDPL_CHEM_API bool hasMOL2ChargeTypeParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMOL2ChargeTypeParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API unsigned int getMOL2MoleculeTypeParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMOL2MoleculeTypeParameter(Base::ControlParameterContainer& cntnr, unsigned int type);
 
        CDPL_CHEM_API bool hasMOL2MoleculeTypeParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMOL2MoleculeTypeParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getMOL2OutputSubstructuresParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMOL2OutputSubstructuresParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasMOL2OutputSubstructuresParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMOL2OutputSubstructuresParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getMOL2OutputFormalChargesParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setMOL2OutputFormalChargesParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasMOL2OutputFormalChargesParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearMOL2OutputFormalChargesParameter(Base::ControlParameterContainer& cntnr);
        
 
        CDPL_CHEM_API bool getXYZCommentIsNameParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setXYZCommentIsNameParameter(Base::ControlParameterContainer& cntnr, bool is_name);
 
        CDPL_CHEM_API bool hasXYZCommentIsNameParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearXYZCommentIsNameParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getXYZPerceiveConnectivityParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setXYZPerceiveConnectivityParameter(Base::ControlParameterContainer& cntnr, bool perceive);
 
        CDPL_CHEM_API bool hasXYZPerceiveConnectivityParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearXYZPerceiveConnectivityParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getXYZPerceiveBondOrdersParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setXYZPerceiveBondOrdersParameter(Base::ControlParameterContainer& cntnr, bool perceive);
 
        CDPL_CHEM_API bool hasXYZPerceiveBondOrdersParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearXYZPerceiveBondOrdersParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getXYZCalcFormalChargesParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setXYZCalcFormalChargesParameter(Base::ControlParameterContainer& cntnr, bool calc);
 
        CDPL_CHEM_API bool hasXYZCalcFormalChargesParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearXYZCalcFormalChargesParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getCMLOutputXMLDeclarationParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setCMLOutputXMLDeclarationParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasCMLOutputXMLDeclarationParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearCMLOutputXMLDeclarationParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API const std::string& getCMLOutputElementNamespaceParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setCMLOutputElementNamespaceParameter(Base::ControlParameterContainer& cntnr, const std::string& ns);
 
        CDPL_CHEM_API bool hasCMLOutputElementNamespaceParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearCMLOutputElementNamespaceParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getCMLOutputAtomParityParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setCMLOutputAtomParityParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasCMLOutputAtomParityParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearCMLOutputAtomParityParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getCMLOutputSingleBondStereoParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setCMLOutputSingleBondStereoParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasCMLOutputSingleBondStereoParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearCMLOutputSingleBondStereoParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getCMLOutputDoubleBondStereoParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setCMLOutputDoubleBondStereoParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasCMLOutputDoubleBondStereoParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearCMLOutputDoubleBondStereoParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getCMLEnableAromaticBondTypesParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setCMLEnableAromaticBondTypesParameter(Base::ControlParameterContainer& cntnr, bool enable);
 
        CDPL_CHEM_API bool hasCMLEnableAromaticBondTypesParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearCMLEnableAromaticBondTypesParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getCMLOutputMoleculeNameParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setCMLOutputMoleculeNameParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasCMLOutputMoleculeNameParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearCMLOutputMoleculeNameParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getCMLOutputStructureDataParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setCMLOutputStructureDataParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasCMLOutputStructureDataParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearCMLOutputStructureDataParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getCMLOutputIsotopeParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setCMLOutputIsotopeParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasCMLOutputIsotopeParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearCMLOutputIsotopeParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getCMLOutputSpinMultiplicityParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setCMLOutputSpinMultiplicityParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasCMLOutputSpinMultiplicityParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearCMLOutputSpinMultiplicityParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getCMLOutputCompactAtomDataParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setCMLOutputCompactAtomDataParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasCMLOutputCompactAtomDataParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearCMLOutputCompactAtomDataParameter(Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API bool getCMLOutputCompactBondDataParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void setCMLOutputCompactBondDataParameter(Base::ControlParameterContainer& cntnr, bool output);
 
        CDPL_CHEM_API bool hasCMLOutputCompactBondDataParameter(const Base::ControlParameterContainer& cntnr);
 
        CDPL_CHEM_API void clearCMLOutputCompactBondDataParameter(Base::ControlParameterContainer& cntnr);
        
    } // namespace Chem
} // namespace CDPL
 
#endif // CDPL_CHEM_CONTROLPARAMETERFUNCTIONS_HPP