Chemical Data Processing Library C++ API - Version 1.1.1
Chem/ControlParameterFunctions.hpp
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1 /*
2  * ControlParameterFunctions.hpp
3  *
4  * This file is part of the Chemical Data Processing Toolkit
5  *
6  * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
7  *
8  * This library is free software; you can redistribute it and/or
9  * modify it under the terms of the GNU Lesser General Public
10  * License as published by the Free Software Foundation; either
11  * version 2 of the License, or (at your option) any later version.
12  *
13  * This library is distributed in the hope that it will be useful,
14  * but WITHOUT ANY WARRANTY; without even the implied warranty of
15  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
16  * Lesser General Public License for more details.
17  *
18  * You should have received a copy of the GNU Lesser General Public License
19  * along with this library; see the file COPYING. If not, write to
20  * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
21  * Boston, MA 02111-1307, USA.
22  */
23 
29 #ifndef CDPL_CHEM_CONTROLPARAMETERFUNCTIONS_HPP
30 #define CDPL_CHEM_CONTROLPARAMETERFUNCTIONS_HPP
31 
32 #include <string>
33 #include <cstddef>
34 
35 #include "CDPL/Chem/APIPrefix.hpp"
36 
38 
39 
40 namespace CDPL
41 {
42 
43  namespace Base
44  {
45 
46  class ControlParameterContainer;
47  }
48 
49  namespace Chem
50  {
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492  } // namespace Chem
493 } // namespace CDPL
494 
495 #endif // CDPL_CHEM_CONTROLPARAMETERFUNCTIONS_HPP
CDPL::Chem::clearSMILESWriteAtomStereoParameter
CDPL_CHEM_API void clearSMILESWriteAtomStereoParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearSMILESWriteCanonicalFormParameter
CDPL_CHEM_API void clearSMILESWriteCanonicalFormParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasMDLCTABVersionParameter
CDPL_CHEM_API bool hasMDLCTABVersionParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setSMILESWriteCanonicalFormParameter
CDPL_CHEM_API void setSMILESWriteCanonicalFormParameter(Base::ControlParameterContainer &cntnr, bool write)
CDPL::Chem::setMDLTruncateLinesParameter
CDPL_CHEM_API void setMDLTruncateLinesParameter(Base::ControlParameterContainer &cntnr, bool trunc)
CDPL::Chem::hasXYZPerceiveConnectivityParameter
CDPL_CHEM_API bool hasXYZPerceiveConnectivityParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearJMESeparateComponentsParameter
CDPL_CHEM_API void clearJMESeparateComponentsParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::getMDLTruncateStringsParameter
CDPL_CHEM_API bool getMDLTruncateStringsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Base::ControlParameterContainer
A class providing methods for the storage and lookup of control-parameter values.
Definition: ControlParameterContainer.hpp:93
CDPL::Chem::getMOL2EnableAromaticBondTypesParameter
CDPL_CHEM_API bool getMOL2EnableAromaticBondTypesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearConfIndexNameSuffixPatternParameter
CDPL_CHEM_API void clearConfIndexNameSuffixPatternParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasMDLOutputConfEnergyToEnergyFieldParameter
CDPL_CHEM_API bool hasMDLOutputConfEnergyToEnergyFieldParameter(const Base::ControlParameterContainer &cntnr)
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CHEM_API.
CDPL::Chem::getMDLCTABVersionParameter
CDPL_CHEM_API unsigned int getMDLCTABVersionParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getConfIndexNameSuffixPatternParameter
CDPL_CHEM_API const std::string & getConfIndexNameSuffixPatternParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearXYZCommentIsNameParameter
CDPL_CHEM_API void clearXYZCommentIsNameParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearCDFWriteSinglePrecisionFloatsParameter
CDPL_CHEM_API void clearCDFWriteSinglePrecisionFloatsParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::getMDLRXNFileVersionParameter
CDPL_CHEM_API unsigned int getMDLRXNFileVersionParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearStrictErrorCheckingParameter
CDPL_CHEM_API void clearStrictErrorCheckingParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearSMILESWriteAromaticBondsParameter
CDPL_CHEM_API void clearSMILESWriteAromaticBondsParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::getStrictErrorCheckingParameter
CDPL_CHEM_API bool getStrictErrorCheckingParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasMOL2CalcFormalChargesParameter
CDPL_CHEM_API bool hasMOL2CalcFormalChargesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasXYZPerceiveBondOrdersParameter
CDPL_CHEM_API bool hasXYZPerceiveBondOrdersParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getBondMemberSwapStereoFixParameter
CDPL_CHEM_API bool getBondMemberSwapStereoFixParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getRecordSeparatorParameter
CDPL_CHEM_API const std::string & getRecordSeparatorParameter(const Base::ControlParameterContainer &cntnr)
CDPL_CHEM_API
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Chem::clearMDLRXNFileVersionParameter
CDPL_CHEM_API void clearMDLRXNFileVersionParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearINCHIInputOptionsParameter
CDPL_CHEM_API void clearINCHIInputOptionsParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::getMDLTrimStringsParameter
CDPL_CHEM_API bool getMDLTrimStringsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getMDLUpdateTimestampParameter
CDPL_CHEM_API bool getMDLUpdateTimestampParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearMDLUpdateTimestampParameter
CDPL_CHEM_API void clearMDLUpdateTimestampParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearXYZPerceiveConnectivityParameter
CDPL_CHEM_API void clearXYZPerceiveConnectivityParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::setMDLTrimStringsParameter
CDPL_CHEM_API void setMDLTrimStringsParameter(Base::ControlParameterContainer &cntnr, bool trim)
CDPL::Chem::getCoordinatesDimensionParameter
CDPL_CHEM_API std::size_t getCoordinatesDimensionParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getXYZPerceiveConnectivityParameter
CDPL_CHEM_API bool getXYZPerceiveConnectivityParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearINCHIOutputOptionsParameter
CDPL_CHEM_API void clearINCHIOutputOptionsParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasMOL2EnableExtendedAtomTypesParameter
CDPL_CHEM_API bool hasMOL2EnableExtendedAtomTypesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasMOL2ChargeTypeParameter
CDPL_CHEM_API bool hasMOL2ChargeTypeParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasCDFWriteSinglePrecisionFloatsParameter
CDPL_CHEM_API bool hasCDFWriteSinglePrecisionFloatsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setMOL2CalcFormalChargesParameter
CDPL_CHEM_API void setMOL2CalcFormalChargesParameter(Base::ControlParameterContainer &cntnr, bool calc)
CDPL::Chem::getSMILESWriteBondStereoParameter
CDPL_CHEM_API bool getSMILESWriteBondStereoParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearOutputConfEnergyAsCommentParameter
CDPL_CHEM_API void clearOutputConfEnergyAsCommentParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::setOutputConfEnergyAsCommentParameter
CDPL_CHEM_API void setOutputConfEnergyAsCommentParameter(Base::ControlParameterContainer &cntnr, bool output)
CDPL::Chem::setMultiConfInputProcessorParameter
CDPL_CHEM_API void setMultiConfInputProcessorParameter(Base::ControlParameterContainer &cntnr, const MultiConfMoleculeInputProcessor::SharedPointer &proc)
CDPL::Chem::clearMDLTruncateLinesParameter
CDPL_CHEM_API void clearMDLTruncateLinesParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasBondMemberSwapStereoFixParameter
CDPL_CHEM_API bool hasBondMemberSwapStereoFixParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setMDLTrimLinesParameter
CDPL_CHEM_API void setMDLTrimLinesParameter(Base::ControlParameterContainer &cntnr, bool trim)
CDPL::Chem::setMDLUpdateTimestampParameter
CDPL_CHEM_API void setMDLUpdateTimestampParameter(Base::ControlParameterContainer &cntnr, bool update)
CDPL::Chem::getSMILESNoOrganicSubsetParameter
CDPL_CHEM_API bool getSMILESNoOrganicSubsetParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getSMILESWriteSingleBondsParameter
CDPL_CHEM_API bool getSMILESWriteSingleBondsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::MultiConfMoleculeInputProcessor::SharedPointer
std::shared_ptr< MultiConfMoleculeInputProcessor > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated MultiConfMoleculeInputProcessor i...
Definition: MultiConfMoleculeInputProcessor.hpp:56
CDPL::Chem::clearMOL2OutputSubstructuresParameter
CDPL_CHEM_API void clearMOL2OutputSubstructuresParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasMultiConfExportParameter
CDPL_CHEM_API bool hasMultiConfExportParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearMOL2CalcFormalChargesParameter
CDPL_CHEM_API void clearMOL2CalcFormalChargesParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasSMILESRxnWriteAtomMappingIDParameter
CDPL_CHEM_API bool hasSMILESRxnWriteAtomMappingIDParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setJMESeparateComponentsParameter
CDPL_CHEM_API void setJMESeparateComponentsParameter(Base::ControlParameterContainer &cntnr, bool separate)
CDPL::Chem::setOrdinaryHydrogenDepleteParameter
CDPL_CHEM_API void setOrdinaryHydrogenDepleteParameter(Base::ControlParameterContainer &cntnr, bool deplete)
CDPL::Chem::hasXYZCommentIsNameParameter
CDPL_CHEM_API bool hasXYZCommentIsNameParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getSMILESRecordFormatParameter
CDPL_CHEM_API const std::string & getSMILESRecordFormatParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getMultiConfExportParameter
CDPL_CHEM_API bool getMultiConfExportParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasMOL2OutputSubstructuresParameter
CDPL_CHEM_API bool hasMOL2OutputSubstructuresParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setMOL2EnableAromaticBondTypesParameter
CDPL_CHEM_API void setMOL2EnableAromaticBondTypesParameter(Base::ControlParameterContainer &cntnr, bool enable)
CDPL::Chem::getSMILESWriteKekuleFormParameter
CDPL_CHEM_API bool getSMILESWriteKekuleFormParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasCoordinatesDimensionParameter
CDPL_CHEM_API bool hasCoordinatesDimensionParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getMDLTruncateLinesParameter
CDPL_CHEM_API bool getMDLTruncateLinesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearSMILESMinStereoBondRingSizeParameter
CDPL_CHEM_API void clearSMILESMinStereoBondRingSizeParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasMDLConfEnergySDTagParameter
CDPL_CHEM_API bool hasMDLConfEnergySDTagParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getSMILESRxnWriteAtomMappingIDParameter
CDPL_CHEM_API bool getSMILESRxnWriteAtomMappingIDParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasOrdinaryHydrogenDepleteParameter
CDPL_CHEM_API bool hasOrdinaryHydrogenDepleteParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasMDLUpdateTimestampParameter
CDPL_CHEM_API bool hasMDLUpdateTimestampParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setMDLIgnoreParityParameter
CDPL_CHEM_API void setMDLIgnoreParityParameter(Base::ControlParameterContainer &cntnr, bool ignore)
CDPL::Chem::clearCoordinatesDimensionParameter
CDPL_CHEM_API void clearCoordinatesDimensionParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasOutputConfEnergyAsCommentParameter
CDPL_CHEM_API bool hasOutputConfEnergyAsCommentParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasMDLRXNFileVersionParameter
CDPL_CHEM_API bool hasMDLRXNFileVersionParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearCheckLineLengthParameter
CDPL_CHEM_API void clearCheckLineLengthParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::setXYZCommentIsNameParameter
CDPL_CHEM_API void setXYZCommentIsNameParameter(Base::ControlParameterContainer &cntnr, bool is_name)
CDPL::Chem::getMultiConfImportParameter
CDPL_CHEM_API bool getMultiConfImportParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearMDLTrimLinesParameter
CDPL_CHEM_API void clearMDLTrimLinesParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearMDLTruncateStringsParameter
CDPL_CHEM_API void clearMDLTruncateStringsParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::setConfIndexNameSuffixPatternParameter
CDPL_CHEM_API void setConfIndexNameSuffixPatternParameter(Base::ControlParameterContainer &cntnr, const std::string &pattern)
CDPL::Chem::setSMILESNoOrganicSubsetParameter
CDPL_CHEM_API void setSMILESNoOrganicSubsetParameter(Base::ControlParameterContainer &cntnr, bool no_subset)
CDPL::Chem::getMOL2MoleculeTypeParameter
CDPL_CHEM_API unsigned int getMOL2MoleculeTypeParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasMDLTruncateStringsParameter
CDPL_CHEM_API bool hasMDLTruncateStringsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setSMILESWriteAtomStereoParameter
CDPL_CHEM_API void setSMILESWriteAtomStereoParameter(Base::ControlParameterContainer &cntnr, bool write)
CDPL::Chem::clearXYZPerceiveBondOrdersParameter
CDPL_CHEM_API void clearXYZPerceiveBondOrdersParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::setSMILESWriteAromaticBondsParameter
CDPL_CHEM_API void setSMILESWriteAromaticBondsParameter(Base::ControlParameterContainer &cntnr, bool write)
CDPL::Chem::hasSMILESWriteAtomStereoParameter
CDPL_CHEM_API bool hasSMILESWriteAtomStereoParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getMOL2EnableExtendedAtomTypesParameter
CDPL_CHEM_API bool getMOL2EnableExtendedAtomTypesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearSMILESRecordFormatParameter
CDPL_CHEM_API void clearSMILESRecordFormatParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasCheckLineLengthParameter
CDPL_CHEM_API bool hasCheckLineLengthParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getSMILESWriteRingBondStereoParameter
CDPL_CHEM_API bool getSMILESWriteRingBondStereoParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setMultiConfImportParameter
CDPL_CHEM_API void setMultiConfImportParameter(Base::ControlParameterContainer &cntnr, bool multi_conf)
CDPL::Chem::setMOL2OutputSubstructuresParameter
CDPL_CHEM_API void setMOL2OutputSubstructuresParameter(Base::ControlParameterContainer &cntnr, bool output)
CDPL::Chem::setSMILESWriteIsotopeParameter
CDPL_CHEM_API void setSMILESWriteIsotopeParameter(Base::ControlParameterContainer &cntnr, bool write)
CDPL::Chem::hasSMILESWriteKekuleFormParameter
CDPL_CHEM_API bool hasSMILESWriteKekuleFormParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setSMILESWriteRingBondStereoParameter
CDPL_CHEM_API void setSMILESWriteRingBondStereoParameter(Base::ControlParameterContainer &cntnr, bool write)
CDPL::Chem::setSMILESWriteSingleBondsParameter
CDPL_CHEM_API void setSMILESWriteSingleBondsParameter(Base::ControlParameterContainer &cntnr, bool write)
CDPL::Chem::setRecordSeparatorParameter
CDPL_CHEM_API void setRecordSeparatorParameter(Base::ControlParameterContainer &cntnr, const std::string &sep)
CDPL::Chem::clearMDLTrimStringsParameter
CDPL_CHEM_API void clearMDLTrimStringsParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasSMILESWriteAromaticBondsParameter
CDPL_CHEM_API bool hasSMILESWriteAromaticBondsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getINCHIInputOptionsParameter
CDPL_CHEM_API const std::string & getINCHIInputOptionsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasMDLIgnoreParityParameter
CDPL_CHEM_API bool hasMDLIgnoreParityParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setSMILESMinStereoBondRingSizeParameter
CDPL_CHEM_API void setSMILESMinStereoBondRingSizeParameter(Base::ControlParameterContainer &cntnr, std::size_t min_size)
CDPL::Chem::clearMOL2EnableExtendedAtomTypesParameter
CDPL_CHEM_API void clearMOL2EnableExtendedAtomTypesParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasSMILESWriteBondStereoParameter
CDPL_CHEM_API bool hasSMILESWriteBondStereoParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearOrdinaryHydrogenDepleteParameter
CDPL_CHEM_API void clearOrdinaryHydrogenDepleteParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::getMOL2CalcFormalChargesParameter
CDPL_CHEM_API bool getMOL2CalcFormalChargesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasMDLOutputConfEnergyAsSDEntryParameter
CDPL_CHEM_API bool hasMDLOutputConfEnergyAsSDEntryParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearMultiConfInputProcessorParameter
CDPL_CHEM_API void clearMultiConfInputProcessorParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearMOL2EnableAromaticBondTypesParameter
CDPL_CHEM_API void clearMOL2EnableAromaticBondTypesParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::getMOL2ChargeTypeParameter
CDPL_CHEM_API unsigned int getMOL2ChargeTypeParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setXYZCalcFormalChargesParameter
CDPL_CHEM_API void setXYZCalcFormalChargesParameter(Base::ControlParameterContainer &cntnr, bool calc)
CDPL::Chem::clearBondMemberSwapStereoFixParameter
CDPL_CHEM_API void clearBondMemberSwapStereoFixParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::setSMILESWriteBondStereoParameter
CDPL_CHEM_API void setSMILESWriteBondStereoParameter(Base::ControlParameterContainer &cntnr, bool write)
CDPL::Chem::getMDLIgnoreParityParameter
CDPL_CHEM_API bool getMDLIgnoreParityParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearSMILESMolWriteAtomMappingIDParameter
CDPL_CHEM_API void clearSMILESMolWriteAtomMappingIDParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::getMultiConfInputProcessorParameter
CDPL_CHEM_API const MultiConfMoleculeInputProcessor::SharedPointer & getMultiConfInputProcessorParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setMOL2MoleculeTypeParameter
CDPL_CHEM_API void setMOL2MoleculeTypeParameter(Base::ControlParameterContainer &cntnr, unsigned int type)
CDPL::Chem::setMDLOutputConfEnergyAsSDEntryParameter
CDPL_CHEM_API void setMDLOutputConfEnergyAsSDEntryParameter(Base::ControlParameterContainer &cntnr, bool output)
CDPL::Chem::hasSMILESWriteCanonicalFormParameter
CDPL_CHEM_API bool hasSMILESWriteCanonicalFormParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasSMILESWriteRingBondStereoParameter
CDPL_CHEM_API bool hasSMILESWriteRingBondStereoParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearSMILESWriteIsotopeParameter
CDPL_CHEM_API void clearSMILESWriteIsotopeParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::getCDFWriteSinglePrecisionFloatsParameter
CDPL_CHEM_API bool getCDFWriteSinglePrecisionFloatsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearMDLOutputConfEnergyAsSDEntryParameter
CDPL_CHEM_API void clearMDLOutputConfEnergyAsSDEntryParameter(Base::ControlParameterContainer &cntnr)
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Chem::setCDFWriteSinglePrecisionFloatsParameter
CDPL_CHEM_API void setCDFWriteSinglePrecisionFloatsParameter(Base::ControlParameterContainer &cntnr, bool single_prec)
CDPL::Chem::getSMILESWriteCanonicalFormParameter
CDPL_CHEM_API bool getSMILESWriteCanonicalFormParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getSMILESWriteIsotopeParameter
CDPL_CHEM_API bool getSMILESWriteIsotopeParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasRecordSeparatorParameter
CDPL_CHEM_API bool hasRecordSeparatorParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getINCHIOutputOptionsParameter
CDPL_CHEM_API const std::string & getINCHIOutputOptionsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearSMILESWriteRingBondStereoParameter
CDPL_CHEM_API void clearSMILESWriteRingBondStereoParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasJMESeparateComponentsParameter
CDPL_CHEM_API bool hasJMESeparateComponentsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setMOL2ChargeTypeParameter
CDPL_CHEM_API void setMOL2ChargeTypeParameter(Base::ControlParameterContainer &cntnr, unsigned int type)
CDPL::Chem::setSMILESMolWriteAtomMappingIDParameter
CDPL_CHEM_API void setSMILESMolWriteAtomMappingIDParameter(Base::ControlParameterContainer &cntnr, bool write)
CDPL::Chem::getMDLOutputConfEnergyToEnergyFieldParameter
CDPL_CHEM_API bool getMDLOutputConfEnergyToEnergyFieldParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setMDLRXNFileVersionParameter
CDPL_CHEM_API void setMDLRXNFileVersionParameter(Base::ControlParameterContainer &cntnr, unsigned int version)
CDPL::Chem::hasMDLTruncateLinesParameter
CDPL_CHEM_API bool hasMDLTruncateLinesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearSMILESNoOrganicSubsetParameter
CDPL_CHEM_API void clearSMILESNoOrganicSubsetParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearSMILESRxnWriteAtomMappingIDParameter
CDPL_CHEM_API void clearSMILESRxnWriteAtomMappingIDParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::getXYZCommentIsNameParameter
CDPL_CHEM_API bool getXYZCommentIsNameParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setMultiConfExportParameter
CDPL_CHEM_API void setMultiConfExportParameter(Base::ControlParameterContainer &cntnr, bool multi_conf)
CDPL::Chem::setINCHIOutputOptionsParameter
CDPL_CHEM_API void setINCHIOutputOptionsParameter(Base::ControlParameterContainer &cntnr, const std::string &opts)
CDPL::Chem::clearMDLOutputConfEnergyToEnergyFieldParameter
CDPL_CHEM_API void clearMDLOutputConfEnergyToEnergyFieldParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasSMILESNoOrganicSubsetParameter
CDPL_CHEM_API bool hasSMILESNoOrganicSubsetParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasINCHIOutputOptionsParameter
CDPL_CHEM_API bool hasINCHIOutputOptionsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearSMILESWriteSingleBondsParameter
CDPL_CHEM_API void clearSMILESWriteSingleBondsParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasSMILESMinStereoBondRingSizeParameter
CDPL_CHEM_API bool hasSMILESMinStereoBondRingSizeParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearXYZCalcFormalChargesParameter
CDPL_CHEM_API void clearXYZCalcFormalChargesParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::setMDLConfEnergySDTagParameter
CDPL_CHEM_API void setMDLConfEnergySDTagParameter(Base::ControlParameterContainer &cntnr, const std::string &tag)
CDPL::Chem::hasMDLTrimLinesParameter
CDPL_CHEM_API bool hasMDLTrimLinesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearSMILESWriteBondStereoParameter
CDPL_CHEM_API void clearSMILESWriteBondStereoParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasMOL2MoleculeTypeParameter
CDPL_CHEM_API bool hasMOL2MoleculeTypeParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearMultiConfExportParameter
CDPL_CHEM_API void clearMultiConfExportParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasMultiConfInputProcessorParameter
CDPL_CHEM_API bool hasMultiConfInputProcessorParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getOrdinaryHydrogenDepleteParameter
CDPL_CHEM_API bool getOrdinaryHydrogenDepleteParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setSMILESRecordFormatParameter
CDPL_CHEM_API void setSMILESRecordFormatParameter(Base::ControlParameterContainer &cntnr, const std::string &format)
CDPL::Chem::setBondMemberSwapStereoFixParameter
CDPL_CHEM_API void setBondMemberSwapStereoFixParameter(Base::ControlParameterContainer &cntnr, bool fix)
CDPL::Chem::hasSMILESMolWriteAtomMappingIDParameter
CDPL_CHEM_API bool hasSMILESMolWriteAtomMappingIDParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setSMILESWriteKekuleFormParameter
CDPL_CHEM_API void setSMILESWriteKekuleFormParameter(Base::ControlParameterContainer &cntnr, bool write)
CDPL::Chem::setCheckLineLengthParameter
CDPL_CHEM_API void setCheckLineLengthParameter(Base::ControlParameterContainer &cntnr, bool check)
CDPL::Chem::hasINCHIInputOptionsParameter
CDPL_CHEM_API bool hasINCHIInputOptionsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasMOL2EnableAromaticBondTypesParameter
CDPL_CHEM_API bool hasMOL2EnableAromaticBondTypesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearMultiConfImportParameter
CDPL_CHEM_API void clearMultiConfImportParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::getJMESeparateComponentsParameter
CDPL_CHEM_API bool getJMESeparateComponentsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setMDLCTABVersionParameter
CDPL_CHEM_API void setMDLCTABVersionParameter(Base::ControlParameterContainer &cntnr, unsigned int version)
CDPL::Chem::getSMILESWriteAtomStereoParameter
CDPL_CHEM_API bool getSMILESWriteAtomStereoParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setMDLTruncateStringsParameter
CDPL_CHEM_API void setMDLTruncateStringsParameter(Base::ControlParameterContainer &cntnr, bool trunc)
CDPL::Chem::setMOL2EnableExtendedAtomTypesParameter
CDPL_CHEM_API void setMOL2EnableExtendedAtomTypesParameter(Base::ControlParameterContainer &cntnr, bool enable)
CDPL::Chem::getXYZPerceiveBondOrdersParameter
CDPL_CHEM_API bool getXYZPerceiveBondOrdersParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getMDLTrimLinesParameter
CDPL_CHEM_API bool getMDLTrimLinesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearMOL2MoleculeTypeParameter
CDPL_CHEM_API void clearMOL2MoleculeTypeParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::getXYZCalcFormalChargesParameter
CDPL_CHEM_API bool getXYZCalcFormalChargesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasMultiConfImportParameter
CDPL_CHEM_API bool hasMultiConfImportParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasSMILESWriteSingleBondsParameter
CDPL_CHEM_API bool hasSMILESWriteSingleBondsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getCheckLineLengthParameter
CDPL_CHEM_API bool getCheckLineLengthParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearRecordSeparatorParameter
CDPL_CHEM_API void clearRecordSeparatorParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::setCoordinatesDimensionParameter
CDPL_CHEM_API void setCoordinatesDimensionParameter(Base::ControlParameterContainer &cntnr, std::size_t dim)
CDPL::Chem::getMDLConfEnergySDTagParameter
CDPL_CHEM_API const std::string & getMDLConfEnergySDTagParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setINCHIInputOptionsParameter
CDPL_CHEM_API void setINCHIInputOptionsParameter(Base::ControlParameterContainer &cntnr, const std::string &opts)
CDPL::Chem::clearMDLCTABVersionParameter
CDPL_CHEM_API void clearMDLCTABVersionParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::getMOL2OutputSubstructuresParameter
CDPL_CHEM_API bool getMOL2OutputSubstructuresParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getMDLOutputConfEnergyAsSDEntryParameter
CDPL_CHEM_API bool getMDLOutputConfEnergyAsSDEntryParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasMDLTrimStringsParameter
CDPL_CHEM_API bool hasMDLTrimStringsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getOutputConfEnergyAsCommentParameter
CDPL_CHEM_API bool getOutputConfEnergyAsCommentParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getSMILESWriteAromaticBondsParameter
CDPL_CHEM_API bool getSMILESWriteAromaticBondsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasSMILESWriteIsotopeParameter
CDPL_CHEM_API bool hasSMILESWriteIsotopeParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasXYZCalcFormalChargesParameter
CDPL_CHEM_API bool hasXYZCalcFormalChargesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setStrictErrorCheckingParameter
CDPL_CHEM_API void setStrictErrorCheckingParameter(Base::ControlParameterContainer &cntnr, bool strict)
MultiConfMoleculeInputProcessor.hpp
Definition of the class CDPL::Chem::MultiConfMoleculeInputProcessor.
CDPL::Chem::setXYZPerceiveBondOrdersParameter
CDPL_CHEM_API void setXYZPerceiveBondOrdersParameter(Base::ControlParameterContainer &cntnr, bool perceive)
CDPL::Chem::setMDLOutputConfEnergyToEnergyFieldParameter
CDPL_CHEM_API void setMDLOutputConfEnergyToEnergyFieldParameter(Base::ControlParameterContainer &cntnr, bool output)
CDPL::Chem::clearSMILESWriteKekuleFormParameter
CDPL_CHEM_API void clearSMILESWriteKekuleFormParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasConfIndexNameSuffixPatternParameter
CDPL_CHEM_API bool hasConfIndexNameSuffixPatternParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearMOL2ChargeTypeParameter
CDPL_CHEM_API void clearMOL2ChargeTypeParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::getSMILESMolWriteAtomMappingIDParameter
CDPL_CHEM_API bool getSMILESMolWriteAtomMappingIDParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasStrictErrorCheckingParameter
CDPL_CHEM_API bool hasStrictErrorCheckingParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::getSMILESMinStereoBondRingSizeParameter
CDPL_CHEM_API std::size_t getSMILESMinStereoBondRingSizeParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setSMILESRxnWriteAtomMappingIDParameter
CDPL_CHEM_API void setSMILESRxnWriteAtomMappingIDParameter(Base::ControlParameterContainer &cntnr, bool write)
CDPL::Chem::clearMDLIgnoreParityParameter
CDPL_CHEM_API void clearMDLIgnoreParityParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::clearMDLConfEnergySDTagParameter
CDPL_CHEM_API void clearMDLConfEnergySDTagParameter(Base::ControlParameterContainer &cntnr)
CDPL::Chem::hasSMILESRecordFormatParameter
CDPL_CHEM_API bool hasSMILESRecordFormatParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Chem::setXYZPerceiveConnectivityParameter
CDPL_CHEM_API void setXYZPerceiveConnectivityParameter(Base::ControlParameterContainer &cntnr, bool perceive)