Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | List of all members
CDPL::ConfGen::FragmentConformerGenerator Class Reference

#include <FragmentConformerGenerator.hpp>

Public Types

typedef boost::indirect_iterator< ConformerDataArray::const_iterator, const ConformerDataConstConformerIterator
 
typedef boost::indirect_iterator< ConformerDataArray::const_iterator, ConformerDataConformerIterator
 

Public Member Functions

 FragmentConformerGenerator ()
 
 ~FragmentConformerGenerator ()
 
FragmentConformerGeneratorSettingsgetSettings ()
 
const FragmentConformerGeneratorSettingsgetSettings () const
 
void setAbortCallback (const CallbackFunction &func)
 
const CallbackFunctiongetAbortCallback () const
 
void setTimeoutCallback (const CallbackFunction &func)
 
const CallbackFunctiongetTimeoutCallback () const
 
void setLogMessageCallback (const LogMessageCallbackFunction &func)
 
const LogMessageCallbackFunctiongetLogMessageCallback () const
 
unsigned int generate (const Chem::MolecularGraph &molgraph)
 
unsigned int generate (const Chem::MolecularGraph &molgraph, unsigned int frag_type)
 
unsigned int generate (const Chem::MolecularGraph &molgraph, const Chem::MolecularGraph &fixed_substr, const Math::Vector3DArray &fixed_substr_coords)
 
unsigned int generate (const Chem::MolecularGraph &molgraph, unsigned int frag_type, const Chem::MolecularGraph &fixed_substr, const Math::Vector3DArray &fixed_substr_coords)
 
void setConformers (Chem::MolecularGraph &molgraph) const
 
std::size_t getNumConformers () const
 
const ConformerDatagetConformer (std::size_t idx) const
 
ConformerDatagetConformer (std::size_t idx)
 
ConstConformerIterator getConformersBegin () const
 
ConstConformerIterator getConformersEnd () const
 
ConformerIterator getConformersBegin ()
 
ConformerIterator getConformersEnd ()
 
ConstConformerIterator begin () const
 
ConstConformerIterator end () const
 
ConformerIterator begin ()
 
ConformerIterator end ()
 

Member Typedef Documentation

◆ ConstConformerIterator

typedef boost::indirect_iterator<ConformerDataArray::const_iterator, const ConformerData> CDPL::ConfGen::FragmentConformerGenerator::ConstConformerIterator

◆ ConformerIterator

typedef boost::indirect_iterator<ConformerDataArray::const_iterator, ConformerData> CDPL::ConfGen::FragmentConformerGenerator::ConformerIterator

Constructor & Destructor Documentation

◆ FragmentConformerGenerator()

CDPL::ConfGen::FragmentConformerGenerator::FragmentConformerGenerator ( )

◆ ~FragmentConformerGenerator()

CDPL::ConfGen::FragmentConformerGenerator::~FragmentConformerGenerator ( )

Member Function Documentation

◆ getSettings() [1/2]

FragmentConformerGeneratorSettings& CDPL::ConfGen::FragmentConformerGenerator::getSettings ( )

◆ getSettings() [2/2]

const FragmentConformerGeneratorSettings& CDPL::ConfGen::FragmentConformerGenerator::getSettings ( ) const

◆ setAbortCallback()

void CDPL::ConfGen::FragmentConformerGenerator::setAbortCallback ( const CallbackFunction func)

◆ getAbortCallback()

const CallbackFunction& CDPL::ConfGen::FragmentConformerGenerator::getAbortCallback ( ) const

◆ setTimeoutCallback()

void CDPL::ConfGen::FragmentConformerGenerator::setTimeoutCallback ( const CallbackFunction func)

◆ getTimeoutCallback()

const CallbackFunction& CDPL::ConfGen::FragmentConformerGenerator::getTimeoutCallback ( ) const

◆ setLogMessageCallback()

void CDPL::ConfGen::FragmentConformerGenerator::setLogMessageCallback ( const LogMessageCallbackFunction func)

◆ getLogMessageCallback()

const LogMessageCallbackFunction& CDPL::ConfGen::FragmentConformerGenerator::getLogMessageCallback ( ) const

◆ generate() [1/4]

unsigned int CDPL::ConfGen::FragmentConformerGenerator::generate ( const Chem::MolecularGraph molgraph)

◆ generate() [2/4]

unsigned int CDPL::ConfGen::FragmentConformerGenerator::generate ( const Chem::MolecularGraph molgraph,
unsigned int  frag_type 
)

◆ generate() [3/4]

unsigned int CDPL::ConfGen::FragmentConformerGenerator::generate ( const Chem::MolecularGraph molgraph,
const Chem::MolecularGraph fixed_substr,
const Math::Vector3DArray fixed_substr_coords 
)

◆ generate() [4/4]

unsigned int CDPL::ConfGen::FragmentConformerGenerator::generate ( const Chem::MolecularGraph molgraph,
unsigned int  frag_type,
const Chem::MolecularGraph fixed_substr,
const Math::Vector3DArray fixed_substr_coords 
)

◆ setConformers()

void CDPL::ConfGen::FragmentConformerGenerator::setConformers ( Chem::MolecularGraph molgraph) const

◆ getNumConformers()

std::size_t CDPL::ConfGen::FragmentConformerGenerator::getNumConformers ( ) const

◆ getConformer() [1/2]

const ConformerData& CDPL::ConfGen::FragmentConformerGenerator::getConformer ( std::size_t  idx) const

◆ getConformer() [2/2]

ConformerData& CDPL::ConfGen::FragmentConformerGenerator::getConformer ( std::size_t  idx)

◆ getConformersBegin() [1/2]

ConstConformerIterator CDPL::ConfGen::FragmentConformerGenerator::getConformersBegin ( ) const

◆ getConformersEnd() [1/2]

ConstConformerIterator CDPL::ConfGen::FragmentConformerGenerator::getConformersEnd ( ) const

◆ getConformersBegin() [2/2]

ConformerIterator CDPL::ConfGen::FragmentConformerGenerator::getConformersBegin ( )

◆ getConformersEnd() [2/2]

ConformerIterator CDPL::ConfGen::FragmentConformerGenerator::getConformersEnd ( )

◆ begin() [1/2]

ConstConformerIterator CDPL::ConfGen::FragmentConformerGenerator::begin ( ) const

◆ end() [1/2]

ConstConformerIterator CDPL::ConfGen::FragmentConformerGenerator::end ( ) const

◆ begin() [2/2]

ConformerIterator CDPL::ConfGen::FragmentConformerGenerator::begin ( )

◆ end() [2/2]

ConformerIterator CDPL::ConfGen::FragmentConformerGenerator::end ( )

The documentation for this class was generated from the following file: