Chemical Data Processing Library C++ API - Version 1.0.0
|
#include <StructureGenerator.hpp>
Public Member Functions | |
StructureGenerator () | |
~StructureGenerator () | |
const StructureGeneratorSettings & | getSettings () const |
StructureGeneratorSettings & | getSettings () |
void | clearFragmentLibraries () |
void | addFragmentLibrary (const FragmentLibrary::SharedPointer &lib) |
void | clearTorsionLibraries () |
void | addTorsionLibrary (const TorsionLibrary::SharedPointer &lib) |
void | setAbortCallback (const CallbackFunction &func) |
const CallbackFunction & | getAbortCallback () const |
void | setTimeoutCallback (const CallbackFunction &func) |
const CallbackFunction & | getTimeoutCallback () const |
void | setLogMessageCallback (const LogMessageCallbackFunction &func) |
const LogMessageCallbackFunction & | getLogMessageCallback () const |
unsigned int | generate (const Chem::MolecularGraph &molgraph) |
void | setCoordinates (Chem::MolecularGraph &molgraph) const |
const ConformerData & | getCoordinates () const |
CDPL::ConfGen::StructureGenerator::StructureGenerator | ( | ) |
CDPL::ConfGen::StructureGenerator::~StructureGenerator | ( | ) |
const StructureGeneratorSettings& CDPL::ConfGen::StructureGenerator::getSettings | ( | ) | const |
StructureGeneratorSettings& CDPL::ConfGen::StructureGenerator::getSettings | ( | ) |
void CDPL::ConfGen::StructureGenerator::clearFragmentLibraries | ( | ) |
void CDPL::ConfGen::StructureGenerator::addFragmentLibrary | ( | const FragmentLibrary::SharedPointer & | lib | ) |
void CDPL::ConfGen::StructureGenerator::clearTorsionLibraries | ( | ) |
void CDPL::ConfGen::StructureGenerator::addTorsionLibrary | ( | const TorsionLibrary::SharedPointer & | lib | ) |
void CDPL::ConfGen::StructureGenerator::setAbortCallback | ( | const CallbackFunction & | func | ) |
const CallbackFunction& CDPL::ConfGen::StructureGenerator::getAbortCallback | ( | ) | const |
void CDPL::ConfGen::StructureGenerator::setTimeoutCallback | ( | const CallbackFunction & | func | ) |
const CallbackFunction& CDPL::ConfGen::StructureGenerator::getTimeoutCallback | ( | ) | const |
void CDPL::ConfGen::StructureGenerator::setLogMessageCallback | ( | const LogMessageCallbackFunction & | func | ) |
const LogMessageCallbackFunction& CDPL::ConfGen::StructureGenerator::getLogMessageCallback | ( | ) | const |
unsigned int CDPL::ConfGen::StructureGenerator::generate | ( | const Chem::MolecularGraph & | molgraph | ) |
void CDPL::ConfGen::StructureGenerator::setCoordinates | ( | Chem::MolecularGraph & | molgraph | ) | const |
const ConformerData& CDPL::ConfGen::StructureGenerator::getCoordinates | ( | ) | const |