Chemical Data Processing Library C++ API - Version 1.1.1
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#include <ConformerGenerator.hpp>
Public Types | |
typedef boost::indirect_iterator< ConformerDataArray::const_iterator, const ConformerData > | ConstConformerIterator |
typedef boost::indirect_iterator< ConformerDataArray::const_iterator, ConformerData > | ConformerIterator |
typedef boost::indirect_iterator<ConformerDataArray::const_iterator, const ConformerData> CDPL::ConfGen::ConformerGenerator::ConstConformerIterator |
typedef boost::indirect_iterator<ConformerDataArray::const_iterator, ConformerData> CDPL::ConfGen::ConformerGenerator::ConformerIterator |
CDPL::ConfGen::ConformerGenerator::ConformerGenerator | ( | ) |
CDPL::ConfGen::ConformerGenerator::~ConformerGenerator | ( | ) |
const ConformerGeneratorSettings& CDPL::ConfGen::ConformerGenerator::getSettings | ( | ) | const |
ConformerGeneratorSettings& CDPL::ConfGen::ConformerGenerator::getSettings | ( | ) |
void CDPL::ConfGen::ConformerGenerator::clearFragmentLibraries | ( | ) |
void CDPL::ConfGen::ConformerGenerator::addFragmentLibrary | ( | const FragmentLibrary::SharedPointer & | lib | ) |
void CDPL::ConfGen::ConformerGenerator::clearTorsionLibraries | ( | ) |
void CDPL::ConfGen::ConformerGenerator::addTorsionLibrary | ( | const TorsionLibrary::SharedPointer & | lib | ) |
void CDPL::ConfGen::ConformerGenerator::setAbortCallback | ( | const CallbackFunction & | func | ) |
const CallbackFunction& CDPL::ConfGen::ConformerGenerator::getAbortCallback | ( | ) | const |
void CDPL::ConfGen::ConformerGenerator::setTimeoutCallback | ( | const CallbackFunction & | func | ) |
const CallbackFunction& CDPL::ConfGen::ConformerGenerator::getTimeoutCallback | ( | ) | const |
void CDPL::ConfGen::ConformerGenerator::setLogMessageCallback | ( | const LogMessageCallbackFunction & | func | ) |
const LogMessageCallbackFunction& CDPL::ConfGen::ConformerGenerator::getLogMessageCallback | ( | ) | const |
unsigned int CDPL::ConfGen::ConformerGenerator::generate | ( | const Chem::MolecularGraph & | molgraph | ) |
unsigned int CDPL::ConfGen::ConformerGenerator::generate | ( | const Chem::MolecularGraph & | molgraph, |
const Chem::MolecularGraph & | fixed_substr | ||
) |
unsigned int CDPL::ConfGen::ConformerGenerator::generate | ( | const Chem::MolecularGraph & | molgraph, |
const Chem::MolecularGraph & | fixed_substr, | ||
const Math::Vector3DArray & | fixed_substr_coords | ||
) |
void CDPL::ConfGen::ConformerGenerator::setConformers | ( | Chem::MolecularGraph & | molgraph | ) | const |
std::size_t CDPL::ConfGen::ConformerGenerator::getNumConformers | ( | ) | const |
const ConformerData& CDPL::ConfGen::ConformerGenerator::getConformer | ( | std::size_t | idx | ) | const |
ConformerData& CDPL::ConfGen::ConformerGenerator::getConformer | ( | std::size_t | idx | ) |
ConstConformerIterator CDPL::ConfGen::ConformerGenerator::getConformersBegin | ( | ) | const |
ConstConformerIterator CDPL::ConfGen::ConformerGenerator::getConformersEnd | ( | ) | const |
ConformerIterator CDPL::ConfGen::ConformerGenerator::getConformersBegin | ( | ) |
ConformerIterator CDPL::ConfGen::ConformerGenerator::getConformersEnd | ( | ) |
ConstConformerIterator CDPL::ConfGen::ConformerGenerator::begin | ( | ) | const |
ConstConformerIterator CDPL::ConfGen::ConformerGenerator::end | ( | ) | const |
ConformerIterator CDPL::ConfGen::ConformerGenerator::begin | ( | ) |
ConformerIterator CDPL::ConfGen::ConformerGenerator::end | ( | ) |