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

#include <StructureGenerator.hpp>

Public Member Functions

 StructureGenerator ()
 
 ~StructureGenerator ()
 
const StructureGeneratorSettingsgetSettings () const
 
StructureGeneratorSettingsgetSettings ()
 
void clearFragmentLibraries ()
 
void addFragmentLibrary (const FragmentLibrary::SharedPointer &lib)
 
void clearTorsionLibraries ()
 
void addTorsionLibrary (const TorsionLibrary::SharedPointer &lib)
 
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, const Chem::MolecularGraph &fixed_substr)
 
unsigned int generate (const Chem::MolecularGraph &molgraph, const Chem::MolecularGraph &fixed_substr, const Math::Vector3DArray &fixed_substr_coords)
 
void setCoordinates (Chem::MolecularGraph &molgraph) const
 
const ConformerDatagetCoordinates () const
 

Constructor & Destructor Documentation

◆ StructureGenerator()

CDPL::ConfGen::StructureGenerator::StructureGenerator ( )

◆ ~StructureGenerator()

CDPL::ConfGen::StructureGenerator::~StructureGenerator ( )

Member Function Documentation

◆ getSettings() [1/2]

const StructureGeneratorSettings& CDPL::ConfGen::StructureGenerator::getSettings ( ) const

◆ getSettings() [2/2]

StructureGeneratorSettings& CDPL::ConfGen::StructureGenerator::getSettings ( )

◆ clearFragmentLibraries()

void CDPL::ConfGen::StructureGenerator::clearFragmentLibraries ( )

◆ addFragmentLibrary()

void CDPL::ConfGen::StructureGenerator::addFragmentLibrary ( const FragmentLibrary::SharedPointer lib)

◆ clearTorsionLibraries()

void CDPL::ConfGen::StructureGenerator::clearTorsionLibraries ( )

◆ addTorsionLibrary()

void CDPL::ConfGen::StructureGenerator::addTorsionLibrary ( const TorsionLibrary::SharedPointer lib)

◆ setAbortCallback()

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

◆ getAbortCallback()

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

◆ setTimeoutCallback()

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

◆ getTimeoutCallback()

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

◆ setLogMessageCallback()

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

◆ getLogMessageCallback()

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

◆ generate() [1/3]

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

◆ generate() [2/3]

unsigned int CDPL::ConfGen::StructureGenerator::generate ( const Chem::MolecularGraph molgraph,
const Chem::MolecularGraph fixed_substr 
)

◆ generate() [3/3]

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

◆ setCoordinates()

void CDPL::ConfGen::StructureGenerator::setCoordinates ( Chem::MolecularGraph molgraph) const

◆ getCoordinates()

const ConformerData& CDPL::ConfGen::StructureGenerator::getCoordinates ( ) const

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