Chemical Data Processing Library C++ API - Version 1.1.1
Namespaces | Functions
Chem/ControlParameterFunctions.hpp File Reference

Declaration of convenience functions for control-parameter handling. More...

#include <string>
#include <cstddef>
#include "CDPL/Chem/APIPrefix.hpp"
#include "CDPL/Chem/MultiConfMoleculeInputProcessor.hpp"

Go to the source code of this file.

Namespaces

 CDPL
 The namespace of the Chemical Data Processing Library.
 
 CDPL::Base
 Contains core framework classes and functions.
 
 CDPL::Chem
 Contains classes and functions related to chemistry.
 

Functions

CDPL_CHEM_API bool CDPL::Chem::getOrdinaryHydrogenDepleteParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setOrdinaryHydrogenDepleteParameter (Base::ControlParameterContainer &cntnr, bool deplete)
 
CDPL_CHEM_API bool CDPL::Chem::hasOrdinaryHydrogenDepleteParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearOrdinaryHydrogenDepleteParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API std::size_t CDPL::Chem::getCoordinatesDimensionParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setCoordinatesDimensionParameter (Base::ControlParameterContainer &cntnr, std::size_t dim)
 
CDPL_CHEM_API bool CDPL::Chem::hasCoordinatesDimensionParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearCoordinatesDimensionParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getStrictErrorCheckingParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setStrictErrorCheckingParameter (Base::ControlParameterContainer &cntnr, bool strict)
 
CDPL_CHEM_API bool CDPL::Chem::hasStrictErrorCheckingParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearStrictErrorCheckingParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API const std::string & CDPL::Chem::getRecordSeparatorParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setRecordSeparatorParameter (Base::ControlParameterContainer &cntnr, const std::string &sep)
 
CDPL_CHEM_API bool CDPL::Chem::hasRecordSeparatorParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearRecordSeparatorParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getBondMemberSwapStereoFixParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setBondMemberSwapStereoFixParameter (Base::ControlParameterContainer &cntnr, bool fix)
 
CDPL_CHEM_API bool CDPL::Chem::hasBondMemberSwapStereoFixParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearBondMemberSwapStereoFixParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getCheckLineLengthParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setCheckLineLengthParameter (Base::ControlParameterContainer &cntnr, bool check)
 
CDPL_CHEM_API bool CDPL::Chem::hasCheckLineLengthParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearCheckLineLengthParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API unsigned int CDPL::Chem::getMDLCTABVersionParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setMDLCTABVersionParameter (Base::ControlParameterContainer &cntnr, unsigned int version)
 
CDPL_CHEM_API bool CDPL::Chem::hasMDLCTABVersionParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearMDLCTABVersionParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getMDLIgnoreParityParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setMDLIgnoreParityParameter (Base::ControlParameterContainer &cntnr, bool ignore)
 
CDPL_CHEM_API bool CDPL::Chem::hasMDLIgnoreParityParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearMDLIgnoreParityParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getMDLUpdateTimestampParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setMDLUpdateTimestampParameter (Base::ControlParameterContainer &cntnr, bool update)
 
CDPL_CHEM_API bool CDPL::Chem::hasMDLUpdateTimestampParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearMDLUpdateTimestampParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getMDLTrimStringsParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setMDLTrimStringsParameter (Base::ControlParameterContainer &cntnr, bool trim)
 
CDPL_CHEM_API bool CDPL::Chem::hasMDLTrimStringsParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearMDLTrimStringsParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getMDLTrimLinesParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setMDLTrimLinesParameter (Base::ControlParameterContainer &cntnr, bool trim)
 
CDPL_CHEM_API bool CDPL::Chem::hasMDLTrimLinesParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearMDLTrimLinesParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getMDLTruncateStringsParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setMDLTruncateStringsParameter (Base::ControlParameterContainer &cntnr, bool trunc)
 
CDPL_CHEM_API bool CDPL::Chem::hasMDLTruncateStringsParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearMDLTruncateStringsParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getMDLTruncateLinesParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setMDLTruncateLinesParameter (Base::ControlParameterContainer &cntnr, bool trunc)
 
CDPL_CHEM_API bool CDPL::Chem::hasMDLTruncateLinesParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearMDLTruncateLinesParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API unsigned int CDPL::Chem::getMDLRXNFileVersionParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setMDLRXNFileVersionParameter (Base::ControlParameterContainer &cntnr, unsigned int version)
 
CDPL_CHEM_API bool CDPL::Chem::hasMDLRXNFileVersionParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearMDLRXNFileVersionParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getMDLOutputConfEnergyToEnergyFieldParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setMDLOutputConfEnergyToEnergyFieldParameter (Base::ControlParameterContainer &cntnr, bool output)
 
CDPL_CHEM_API bool CDPL::Chem::hasMDLOutputConfEnergyToEnergyFieldParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearMDLOutputConfEnergyToEnergyFieldParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getMDLOutputConfEnergyAsSDEntryParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setMDLOutputConfEnergyAsSDEntryParameter (Base::ControlParameterContainer &cntnr, bool output)
 
CDPL_CHEM_API bool CDPL::Chem::hasMDLOutputConfEnergyAsSDEntryParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearMDLOutputConfEnergyAsSDEntryParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API const std::string & CDPL::Chem::getMDLConfEnergySDTagParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setMDLConfEnergySDTagParameter (Base::ControlParameterContainer &cntnr, const std::string &tag)
 
CDPL_CHEM_API bool CDPL::Chem::hasMDLConfEnergySDTagParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearMDLConfEnergySDTagParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getJMESeparateComponentsParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setJMESeparateComponentsParameter (Base::ControlParameterContainer &cntnr, bool separate)
 
CDPL_CHEM_API bool CDPL::Chem::hasJMESeparateComponentsParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearJMESeparateComponentsParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API const std::string & CDPL::Chem::getSMILESRecordFormatParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setSMILESRecordFormatParameter (Base::ControlParameterContainer &cntnr, const std::string &format)
 
CDPL_CHEM_API bool CDPL::Chem::hasSMILESRecordFormatParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearSMILESRecordFormatParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getSMILESWriteCanonicalFormParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setSMILESWriteCanonicalFormParameter (Base::ControlParameterContainer &cntnr, bool write)
 
CDPL_CHEM_API bool CDPL::Chem::hasSMILESWriteCanonicalFormParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearSMILESWriteCanonicalFormParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getSMILESWriteKekuleFormParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setSMILESWriteKekuleFormParameter (Base::ControlParameterContainer &cntnr, bool write)
 
CDPL_CHEM_API bool CDPL::Chem::hasSMILESWriteKekuleFormParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearSMILESWriteKekuleFormParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getSMILESWriteAtomStereoParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setSMILESWriteAtomStereoParameter (Base::ControlParameterContainer &cntnr, bool write)
 
CDPL_CHEM_API bool CDPL::Chem::hasSMILESWriteAtomStereoParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearSMILESWriteAtomStereoParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getSMILESWriteBondStereoParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setSMILESWriteBondStereoParameter (Base::ControlParameterContainer &cntnr, bool write)
 
CDPL_CHEM_API bool CDPL::Chem::hasSMILESWriteBondStereoParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearSMILESWriteBondStereoParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getSMILESWriteRingBondStereoParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setSMILESWriteRingBondStereoParameter (Base::ControlParameterContainer &cntnr, bool write)
 
CDPL_CHEM_API bool CDPL::Chem::hasSMILESWriteRingBondStereoParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearSMILESWriteRingBondStereoParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API std::size_t CDPL::Chem::getSMILESMinStereoBondRingSizeParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setSMILESMinStereoBondRingSizeParameter (Base::ControlParameterContainer &cntnr, std::size_t min_size)
 
CDPL_CHEM_API bool CDPL::Chem::hasSMILESMinStereoBondRingSizeParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearSMILESMinStereoBondRingSizeParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getSMILESWriteIsotopeParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setSMILESWriteIsotopeParameter (Base::ControlParameterContainer &cntnr, bool write)
 
CDPL_CHEM_API bool CDPL::Chem::hasSMILESWriteIsotopeParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearSMILESWriteIsotopeParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getSMILESMolWriteAtomMappingIDParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setSMILESMolWriteAtomMappingIDParameter (Base::ControlParameterContainer &cntnr, bool write)
 
CDPL_CHEM_API bool CDPL::Chem::hasSMILESMolWriteAtomMappingIDParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearSMILESMolWriteAtomMappingIDParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getSMILESRxnWriteAtomMappingIDParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setSMILESRxnWriteAtomMappingIDParameter (Base::ControlParameterContainer &cntnr, bool write)
 
CDPL_CHEM_API bool CDPL::Chem::hasSMILESRxnWriteAtomMappingIDParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearSMILESRxnWriteAtomMappingIDParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getSMILESWriteSingleBondsParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setSMILESWriteSingleBondsParameter (Base::ControlParameterContainer &cntnr, bool write)
 
CDPL_CHEM_API bool CDPL::Chem::hasSMILESWriteSingleBondsParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearSMILESWriteSingleBondsParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getSMILESWriteAromaticBondsParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setSMILESWriteAromaticBondsParameter (Base::ControlParameterContainer &cntnr, bool write)
 
CDPL_CHEM_API bool CDPL::Chem::hasSMILESWriteAromaticBondsParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearSMILESWriteAromaticBondsParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getSMILESNoOrganicSubsetParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setSMILESNoOrganicSubsetParameter (Base::ControlParameterContainer &cntnr, bool no_subset)
 
CDPL_CHEM_API bool CDPL::Chem::hasSMILESNoOrganicSubsetParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearSMILESNoOrganicSubsetParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API const std::string & CDPL::Chem::getINCHIInputOptionsParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setINCHIInputOptionsParameter (Base::ControlParameterContainer &cntnr, const std::string &opts)
 
CDPL_CHEM_API bool CDPL::Chem::hasINCHIInputOptionsParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearINCHIInputOptionsParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API const std::string & CDPL::Chem::getINCHIOutputOptionsParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setINCHIOutputOptionsParameter (Base::ControlParameterContainer &cntnr, const std::string &opts)
 
CDPL_CHEM_API bool CDPL::Chem::hasINCHIOutputOptionsParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearINCHIOutputOptionsParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getMultiConfImportParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setMultiConfImportParameter (Base::ControlParameterContainer &cntnr, bool multi_conf)
 
CDPL_CHEM_API bool CDPL::Chem::hasMultiConfImportParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearMultiConfImportParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getMultiConfExportParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setMultiConfExportParameter (Base::ControlParameterContainer &cntnr, bool multi_conf)
 
CDPL_CHEM_API bool CDPL::Chem::hasMultiConfExportParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearMultiConfExportParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getOutputConfEnergyAsCommentParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setOutputConfEnergyAsCommentParameter (Base::ControlParameterContainer &cntnr, bool output)
 
CDPL_CHEM_API bool CDPL::Chem::hasOutputConfEnergyAsCommentParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearOutputConfEnergyAsCommentParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API const std::string & CDPL::Chem::getConfIndexNameSuffixPatternParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setConfIndexNameSuffixPatternParameter (Base::ControlParameterContainer &cntnr, const std::string &pattern)
 
CDPL_CHEM_API bool CDPL::Chem::hasConfIndexNameSuffixPatternParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearConfIndexNameSuffixPatternParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API const MultiConfMoleculeInputProcessor::SharedPointer & CDPL::Chem::getMultiConfInputProcessorParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setMultiConfInputProcessorParameter (Base::ControlParameterContainer &cntnr, const MultiConfMoleculeInputProcessor::SharedPointer &proc)
 
CDPL_CHEM_API bool CDPL::Chem::hasMultiConfInputProcessorParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearMultiConfInputProcessorParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getCDFWriteSinglePrecisionFloatsParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setCDFWriteSinglePrecisionFloatsParameter (Base::ControlParameterContainer &cntnr, bool single_prec)
 
CDPL_CHEM_API bool CDPL::Chem::hasCDFWriteSinglePrecisionFloatsParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearCDFWriteSinglePrecisionFloatsParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getMOL2EnableExtendedAtomTypesParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setMOL2EnableExtendedAtomTypesParameter (Base::ControlParameterContainer &cntnr, bool enable)
 
CDPL_CHEM_API bool CDPL::Chem::hasMOL2EnableExtendedAtomTypesParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearMOL2EnableExtendedAtomTypesParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getMOL2EnableAromaticBondTypesParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setMOL2EnableAromaticBondTypesParameter (Base::ControlParameterContainer &cntnr, bool enable)
 
CDPL_CHEM_API bool CDPL::Chem::hasMOL2EnableAromaticBondTypesParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearMOL2EnableAromaticBondTypesParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getMOL2CalcFormalChargesParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setMOL2CalcFormalChargesParameter (Base::ControlParameterContainer &cntnr, bool calc)
 
CDPL_CHEM_API bool CDPL::Chem::hasMOL2CalcFormalChargesParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearMOL2CalcFormalChargesParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API unsigned int CDPL::Chem::getMOL2ChargeTypeParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setMOL2ChargeTypeParameter (Base::ControlParameterContainer &cntnr, unsigned int type)
 
CDPL_CHEM_API bool CDPL::Chem::hasMOL2ChargeTypeParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearMOL2ChargeTypeParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API unsigned int CDPL::Chem::getMOL2MoleculeTypeParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setMOL2MoleculeTypeParameter (Base::ControlParameterContainer &cntnr, unsigned int type)
 
CDPL_CHEM_API bool CDPL::Chem::hasMOL2MoleculeTypeParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearMOL2MoleculeTypeParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getMOL2OutputSubstructuresParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setMOL2OutputSubstructuresParameter (Base::ControlParameterContainer &cntnr, bool output)
 
CDPL_CHEM_API bool CDPL::Chem::hasMOL2OutputSubstructuresParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearMOL2OutputSubstructuresParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getXYZCommentIsNameParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setXYZCommentIsNameParameter (Base::ControlParameterContainer &cntnr, bool is_name)
 
CDPL_CHEM_API bool CDPL::Chem::hasXYZCommentIsNameParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearXYZCommentIsNameParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getXYZPerceiveConnectivityParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setXYZPerceiveConnectivityParameter (Base::ControlParameterContainer &cntnr, bool perceive)
 
CDPL_CHEM_API bool CDPL::Chem::hasXYZPerceiveConnectivityParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearXYZPerceiveConnectivityParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getXYZPerceiveBondOrdersParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setXYZPerceiveBondOrdersParameter (Base::ControlParameterContainer &cntnr, bool perceive)
 
CDPL_CHEM_API bool CDPL::Chem::hasXYZPerceiveBondOrdersParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearXYZPerceiveBondOrdersParameter (Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API bool CDPL::Chem::getXYZCalcFormalChargesParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::setXYZCalcFormalChargesParameter (Base::ControlParameterContainer &cntnr, bool calc)
 
CDPL_CHEM_API bool CDPL::Chem::hasXYZCalcFormalChargesParameter (const Base::ControlParameterContainer &cntnr)
 
CDPL_CHEM_API void CDPL::Chem::clearXYZCalcFormalChargesParameter (Base::ControlParameterContainer &cntnr)
 

Detailed Description

Declaration of convenience functions for control-parameter handling.