Chemical Data Processing Library C++ API - Version 1.1.1
Biomol/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_BIOMOL_CONTROLPARAMETERFUNCTIONS_HPP
30 #define CDPL_BIOMOL_CONTROLPARAMETERFUNCTIONS_HPP
31 
34 
35 
36 namespace CDPL
37 {
38 
39  namespace Base
40  {
41 
42  class ControlParameterContainer;
43  }
44 
45  namespace Biomol
46  {
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244  } // namespace Biomol
245 } // namespace CDPL
246 
247 #endif // CDPL_BIOMOL_CONTROLPARAMETERFUNCTIONS_HPP
CDPL::Biomol::clearPDBEvaluateMASTERRecordParameter
CDPL_BIOMOL_API void clearPDBEvaluateMASTERRecordParameter(Base::ControlParameterContainer &cntnr)
CDPL::Biomol::hasPDBEvaluateMASTERRecordParameter
CDPL_BIOMOL_API bool hasPDBEvaluateMASTERRecordParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::getPDBFormatVersionParameter
CDPL_BIOMOL_API unsigned int getPDBFormatVersionParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::clearPDBWriteFormalChargesParameter
CDPL_BIOMOL_API void clearPDBWriteFormalChargesParameter(Base::ControlParameterContainer &cntnr)
CDPL::Base::ControlParameterContainer
A class providing methods for the storage and lookup of control-parameter values.
Definition: ControlParameterContainer.hpp:93
CDPL::Biomol::hasPDBPerceiveMissingBondOrdersParameter
CDPL_BIOMOL_API bool hasPDBPerceiveMissingBondOrdersParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::setCheckLineLengthParameter
CDPL_BIOMOL_API void setCheckLineLengthParameter(Base::ControlParameterContainer &cntnr, bool check)
CDPL::Biomol::hasPDBIgnoreConectRecordsParameter
CDPL_BIOMOL_API bool hasPDBIgnoreConectRecordsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::setPDBCalcMissingFormalChargesParameter
CDPL_BIOMOL_API void setPDBCalcMissingFormalChargesParameter(Base::ControlParameterContainer &cntnr, bool calc)
CDPL::Biomol::hasCombineInterferingResidueCoordinatesParameter
CDPL_BIOMOL_API bool hasCombineInterferingResidueCoordinatesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::setPDBApplyDictAtomBondingToNonStdResiduesParameter
CDPL_BIOMOL_API void setPDBApplyDictAtomBondingToNonStdResiduesParameter(Base::ControlParameterContainer &cntnr, bool apply)
CDPL::Biomol::setPDBWriteCONECTRecordsForAllBondsParameter
CDPL_BIOMOL_API void setPDBWriteCONECTRecordsForAllBondsParameter(Base::ControlParameterContainer &cntnr, bool write)
CDPL::Biomol::setPDBTruncateLinesParameter
CDPL_BIOMOL_API void setPDBTruncateLinesParameter(Base::ControlParameterContainer &cntnr, bool trunc)
CDPL::Biomol::setPDBFormatVersionParameter
CDPL_BIOMOL_API void setPDBFormatVersionParameter(Base::ControlParameterContainer &cntnr, unsigned int ver)
CDPL::Biomol::getCheckLineLengthParameter
CDPL_BIOMOL_API bool getCheckLineLengthParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::clearPDBIgnoreConectRecordsParameter
CDPL_BIOMOL_API void clearPDBIgnoreConectRecordsParameter(Base::ControlParameterContainer &cntnr)
CDPL::Biomol::getPDBIgnoreFormalChargeFieldParameter
CDPL_BIOMOL_API bool getPDBIgnoreFormalChargeFieldParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::setPDBEvaluateMASTERRecordParameter
CDPL_BIOMOL_API void setPDBEvaluateMASTERRecordParameter(Base::ControlParameterContainer &cntnr, bool eval)
CDPL::Biomol::clearPDBFormatVersionParameter
CDPL_BIOMOL_API void clearPDBFormatVersionParameter(Base::ControlParameterContainer &cntnr)
CDPL::Biomol::hasPDBDeduceBondOrdersFromCONECTRecordsParameter
CDPL_BIOMOL_API bool hasPDBDeduceBondOrdersFromCONECTRecordsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::clearPDBApplyDictAtomTypesParameter
CDPL_BIOMOL_API void clearPDBApplyDictAtomTypesParameter(Base::ControlParameterContainer &cntnr)
CDPL::Biomol::hasPDBWriteCONECTRecordsParameter
CDPL_BIOMOL_API bool hasPDBWriteCONECTRecordsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::hasPDBCalcMissingFormalChargesParameter
CDPL_BIOMOL_API bool hasPDBCalcMissingFormalChargesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::hasPDBApplyDictAtomTypesParameter
CDPL_BIOMOL_API bool hasPDBApplyDictAtomTypesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::getPDBApplyDictBondOrdersToNonStdResiduesParameter
CDPL_BIOMOL_API bool getPDBApplyDictBondOrdersToNonStdResiduesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::hasPDBFormatVersionParameter
CDPL_BIOMOL_API bool hasPDBFormatVersionParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::clearPDBWriteCONECTRecordsReflectingBondOrderParameter
CDPL_BIOMOL_API void clearPDBWriteCONECTRecordsReflectingBondOrderParameter(Base::ControlParameterContainer &cntnr)
CDPL::Biomol::getPDBWriteFormalChargesParameter
CDPL_BIOMOL_API bool getPDBWriteFormalChargesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::hasPDBWriteCONECTRecordsForAllBondsParameter
CDPL_BIOMOL_API bool hasPDBWriteCONECTRecordsForAllBondsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::hasStrictErrorCheckingParameter
CDPL_BIOMOL_API bool hasStrictErrorCheckingParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::hasPDBApplyDictAtomBondingToStdResiduesParameter
CDPL_BIOMOL_API bool hasPDBApplyDictAtomBondingToStdResiduesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::setPDBIgnoreFormalChargeFieldParameter
CDPL_BIOMOL_API void setPDBIgnoreFormalChargeFieldParameter(Base::ControlParameterContainer &cntnr, bool ignore)
CDPL::Biomol::setPDBApplyDictAtomBondingToStdResiduesParameter
CDPL_BIOMOL_API void setPDBApplyDictAtomBondingToStdResiduesParameter(Base::ControlParameterContainer &cntnr, bool apply)
CDPL::Biomol::setPDBPerceiveMissingBondOrdersParameter
CDPL_BIOMOL_API void setPDBPerceiveMissingBondOrdersParameter(Base::ControlParameterContainer &cntnr, bool perceive)
CDPL::Biomol::clearPDBIgnoreFormalChargeFieldParameter
CDPL_BIOMOL_API void clearPDBIgnoreFormalChargeFieldParameter(Base::ControlParameterContainer &cntnr)
CDPL::Biomol::getPDBPerceiveMissingBondOrdersParameter
CDPL_BIOMOL_API bool getPDBPerceiveMissingBondOrdersParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::clearPDBWriteCONECTRecordsParameter
CDPL_BIOMOL_API void clearPDBWriteCONECTRecordsParameter(Base::ControlParameterContainer &cntnr)
CDPL::Biomol::clearPDBApplyDictFormalAtomChargesParameter
CDPL_BIOMOL_API void clearPDBApplyDictFormalAtomChargesParameter(Base::ControlParameterContainer &cntnr)
CDPL::Biomol::hasPDBResidueDictionaryParameter
CDPL_BIOMOL_API bool hasPDBResidueDictionaryParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::setPDBApplyDictFormalAtomChargesParameter
CDPL_BIOMOL_API void setPDBApplyDictFormalAtomChargesParameter(Base::ControlParameterContainer &cntnr, bool apply)
CDPL::Biomol::getCombineInterferingResidueCoordinatesParameter
CDPL_BIOMOL_API bool getCombineInterferingResidueCoordinatesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::getPDBCalcMissingFormalChargesParameter
CDPL_BIOMOL_API bool getPDBCalcMissingFormalChargesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::hasPDBIgnoreFormalChargeFieldParameter
CDPL_BIOMOL_API bool hasPDBIgnoreFormalChargeFieldParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::getPDBApplyDictBondOrdersToStdResiduesParameter
CDPL_BIOMOL_API bool getPDBApplyDictBondOrdersToStdResiduesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::getPDBWriteCONECTRecordsForAllBondsParameter
CDPL_BIOMOL_API bool getPDBWriteCONECTRecordsForAllBondsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::getPDBApplyDictAtomBondingToNonStdResiduesParameter
CDPL_BIOMOL_API bool getPDBApplyDictAtomBondingToNonStdResiduesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::getPDBEvaluateMASTERRecordParameter
CDPL_BIOMOL_API bool getPDBEvaluateMASTERRecordParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::setPDBWriteFormalChargesParameter
CDPL_BIOMOL_API void setPDBWriteFormalChargesParameter(Base::ControlParameterContainer &cntnr, bool write)
CDPL::Biomol::hasPDBWriteFormalChargesParameter
CDPL_BIOMOL_API bool hasPDBWriteFormalChargesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::setPDBWriteCONECTRecordsParameter
CDPL_BIOMOL_API void setPDBWriteCONECTRecordsParameter(Base::ControlParameterContainer &cntnr, bool write)
CDPL::Biomol::clearPDBResidueDictionaryParameter
CDPL_BIOMOL_API void clearPDBResidueDictionaryParameter(Base::ControlParameterContainer &cntnr)
APIPrefix.hpp
Definition of the preprocessor macro CDPL_BIOMOL_API.
CDPL::Biomol::hasPDBApplyDictBondOrdersToNonStdResiduesParameter
CDPL_BIOMOL_API bool hasPDBApplyDictBondOrdersToNonStdResiduesParameter(const Base::ControlParameterContainer &cntnr)
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Biomol::clearPDBWriteCONECTRecordsForAllBondsParameter
CDPL_BIOMOL_API void clearPDBWriteCONECTRecordsForAllBondsParameter(Base::ControlParameterContainer &cntnr)
CDPL::Biomol::hasPDBApplyDictBondOrdersToStdResiduesParameter
CDPL_BIOMOL_API bool hasPDBApplyDictBondOrdersToStdResiduesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::setPDBApplyDictBondOrdersToStdResiduesParameter
CDPL_BIOMOL_API void setPDBApplyDictBondOrdersToStdResiduesParameter(Base::ControlParameterContainer &cntnr, bool apply)
CDPL::Biomol::getStrictErrorCheckingParameter
CDPL_BIOMOL_API bool getStrictErrorCheckingParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::clearPDBTruncateLinesParameter
CDPL_BIOMOL_API void clearPDBTruncateLinesParameter(Base::ControlParameterContainer &cntnr)
CDPL::Biomol::clearPDBApplyDictAtomBondingToStdResiduesParameter
CDPL_BIOMOL_API void clearPDBApplyDictAtomBondingToStdResiduesParameter(Base::ControlParameterContainer &cntnr)
CDPL::Biomol::hasCheckLineLengthParameter
CDPL_BIOMOL_API bool hasCheckLineLengthParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::clearPDBApplyDictBondOrdersToNonStdResiduesParameter
CDPL_BIOMOL_API void clearPDBApplyDictBondOrdersToNonStdResiduesParameter(Base::ControlParameterContainer &cntnr)
CDPL::Biomol::hasPDBApplyDictAtomBondingToNonStdResiduesParameter
CDPL_BIOMOL_API bool hasPDBApplyDictAtomBondingToNonStdResiduesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::getPDBWriteCONECTRecordsReflectingBondOrderParameter
CDPL_BIOMOL_API bool getPDBWriteCONECTRecordsReflectingBondOrderParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::getPDBIgnoreConectRecordsParameter
CDPL_BIOMOL_API bool getPDBIgnoreConectRecordsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::getPDBWriteCONECTRecordsParameter
CDPL_BIOMOL_API bool getPDBWriteCONECTRecordsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::clearCheckLineLengthParameter
CDPL_BIOMOL_API void clearCheckLineLengthParameter(Base::ControlParameterContainer &cntnr)
CDPL::Biomol::getPDBDeduceBondOrdersFromCONECTRecordsParameter
CDPL_BIOMOL_API bool getPDBDeduceBondOrdersFromCONECTRecordsParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::setPDBApplyDictAtomTypesParameter
CDPL_BIOMOL_API void setPDBApplyDictAtomTypesParameter(Base::ControlParameterContainer &cntnr, bool apply)
CDPL::Biomol::clearCombineInterferingResidueCoordinatesParameter
CDPL_BIOMOL_API void clearCombineInterferingResidueCoordinatesParameter(Base::ControlParameterContainer &cntnr)
CDPL::Biomol::ResidueDictionary::SharedPointer
std::shared_ptr< ResidueDictionary > SharedPointer
Definition: ResidueDictionary.hpp:96
CDPL::Biomol::clearPDBDeduceBondOrdersFromCONECTRecordsParameter
CDPL_BIOMOL_API void clearPDBDeduceBondOrdersFromCONECTRecordsParameter(Base::ControlParameterContainer &cntnr)
CDPL::Biomol::setPDBApplyDictBondOrdersToNonStdResiduesParameter
CDPL_BIOMOL_API void setPDBApplyDictBondOrdersToNonStdResiduesParameter(Base::ControlParameterContainer &cntnr, bool apply)
CDPL::Biomol::clearPDBApplyDictAtomBondingToNonStdResiduesParameter
CDPL_BIOMOL_API void clearPDBApplyDictAtomBondingToNonStdResiduesParameter(Base::ControlParameterContainer &cntnr)
CDPL::Biomol::setPDBWriteCONECTRecordsReflectingBondOrderParameter
CDPL_BIOMOL_API void setPDBWriteCONECTRecordsReflectingBondOrderParameter(Base::ControlParameterContainer &cntnr, bool write)
CDPL::Biomol::setPDBIgnoreConectRecordsParameter
CDPL_BIOMOL_API void setPDBIgnoreConectRecordsParameter(Base::ControlParameterContainer &cntnr, bool ignore)
ResidueDictionary.hpp
Definition of the class CDPL::Biomol::ResidueDictionary.
CDPL::Biomol::clearPDBPerceiveMissingBondOrdersParameter
CDPL_BIOMOL_API void clearPDBPerceiveMissingBondOrdersParameter(Base::ControlParameterContainer &cntnr)
CDPL::Biomol::getPDBResidueDictionaryParameter
CDPL_BIOMOL_API const ResidueDictionary::SharedPointer & getPDBResidueDictionaryParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::setCombineInterferingResidueCoordinatesParameter
CDPL_BIOMOL_API void setCombineInterferingResidueCoordinatesParameter(Base::ControlParameterContainer &cntnr, bool comb)
CDPL::Biomol::getPDBApplyDictFormalAtomChargesParameter
CDPL_BIOMOL_API bool getPDBApplyDictFormalAtomChargesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::getPDBApplyDictAtomTypesParameter
CDPL_BIOMOL_API bool getPDBApplyDictAtomTypesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::clearPDBApplyDictBondOrdersToStdResiduesParameter
CDPL_BIOMOL_API void clearPDBApplyDictBondOrdersToStdResiduesParameter(Base::ControlParameterContainer &cntnr)
CDPL::Biomol::clearStrictErrorCheckingParameter
CDPL_BIOMOL_API void clearStrictErrorCheckingParameter(Base::ControlParameterContainer &cntnr)
CDPL::Biomol::clearPDBCalcMissingFormalChargesParameter
CDPL_BIOMOL_API void clearPDBCalcMissingFormalChargesParameter(Base::ControlParameterContainer &cntnr)
CDPL::Biomol::hasPDBWriteCONECTRecordsReflectingBondOrderParameter
CDPL_BIOMOL_API bool hasPDBWriteCONECTRecordsReflectingBondOrderParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::hasPDBApplyDictFormalAtomChargesParameter
CDPL_BIOMOL_API bool hasPDBApplyDictFormalAtomChargesParameter(const Base::ControlParameterContainer &cntnr)
CDPL_BIOMOL_API
#define CDPL_BIOMOL_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Biomol::setPDBResidueDictionaryParameter
CDPL_BIOMOL_API void setPDBResidueDictionaryParameter(Base::ControlParameterContainer &cntnr, const ResidueDictionary::SharedPointer &dict)
CDPL::Biomol::getPDBApplyDictAtomBondingToStdResiduesParameter
CDPL_BIOMOL_API bool getPDBApplyDictAtomBondingToStdResiduesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::getPDBTruncateLinesParameter
CDPL_BIOMOL_API bool getPDBTruncateLinesParameter(const Base::ControlParameterContainer &cntnr)
CDPL::Biomol::setPDBDeduceBondOrdersFromCONECTRecordsParameter
CDPL_BIOMOL_API void setPDBDeduceBondOrdersFromCONECTRecordsParameter(Base::ControlParameterContainer &cntnr, bool deduce)
CDPL::Biomol::setStrictErrorCheckingParameter
CDPL_BIOMOL_API void setStrictErrorCheckingParameter(Base::ControlParameterContainer &cntnr, bool strict)
CDPL::Biomol::hasPDBTruncateLinesParameter
CDPL_BIOMOL_API bool hasPDBTruncateLinesParameter(const Base::ControlParameterContainer &cntnr)