Chemical Data Processing Library C++ API - Version 1.1.1
|
#include <DGStructureGenerator.hpp>
CDPL::ConfGen::DGStructureGenerator::DGStructureGenerator | ( | ) |
DGStructureGeneratorSettings& CDPL::ConfGen::DGStructureGenerator::getSettings | ( | ) |
const DGStructureGeneratorSettings& CDPL::ConfGen::DGStructureGenerator::getSettings | ( | ) | const |
const Util::BitSet& CDPL::ConfGen::DGStructureGenerator::getExcludedHydrogenMask | ( | ) | const |
void CDPL::ConfGen::DGStructureGenerator::setup | ( | const Chem::MolecularGraph & | molgraph | ) |
void CDPL::ConfGen::DGStructureGenerator::setup | ( | const Chem::MolecularGraph & | molgraph, |
const ForceField::MMFF94InteractionData & | ia_data | ||
) |
void CDPL::ConfGen::DGStructureGenerator::setup | ( | const Chem::MolecularGraph & | molgraph, |
const Chem::FragmentList & | fixed_substr_frags, | ||
const Math::Vector3DArray & | fixed_substr_coords | ||
) |
void CDPL::ConfGen::DGStructureGenerator::setup | ( | const Chem::MolecularGraph & | molgraph, |
const ForceField::MMFF94InteractionData & | ia_data, | ||
const Chem::FragmentList & | fixed_substr_frags, | ||
const Math::Vector3DArray & | fixed_substr_coords | ||
) |
bool CDPL::ConfGen::DGStructureGenerator::generate | ( | Math::Vector3DArray & | coords | ) |
bool CDPL::ConfGen::DGStructureGenerator::checkAtomConfigurations | ( | Math::Vector3DArray & | coords | ) | const |
bool CDPL::ConfGen::DGStructureGenerator::checkBondConfigurations | ( | Math::Vector3DArray & | coords | ) | const |
std::size_t CDPL::ConfGen::DGStructureGenerator::getNumAtomStereoCenters | ( | ) | const |
std::size_t CDPL::ConfGen::DGStructureGenerator::getNumBondStereoCenters | ( | ) | const |
const DGConstraintGenerator& CDPL::ConfGen::DGStructureGenerator::getConstraintGenerator | ( | ) | const |