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

#include <DGStructureGenerator.hpp>

Public Member Functions

 DGStructureGenerator ()
 
DGStructureGeneratorSettingsgetSettings ()
 
const DGStructureGeneratorSettingsgetSettings () const
 
const Util::BitSetgetExcludedHydrogenMask () const
 
void setup (const Chem::MolecularGraph &molgraph)
 
void setup (const Chem::MolecularGraph &molgraph, const ForceField::MMFF94InteractionData &ia_data)
 
void setup (const Chem::MolecularGraph &molgraph, const Chem::FragmentList &fixed_substr_frags, const Math::Vector3DArray &fixed_substr_coords)
 
void setup (const Chem::MolecularGraph &molgraph, const ForceField::MMFF94InteractionData &ia_data, const Chem::FragmentList &fixed_substr_frags, const Math::Vector3DArray &fixed_substr_coords)
 
bool generate (Math::Vector3DArray &coords)
 
bool checkAtomConfigurations (Math::Vector3DArray &coords) const
 
bool checkBondConfigurations (Math::Vector3DArray &coords) const
 
std::size_t getNumAtomStereoCenters () const
 
std::size_t getNumBondStereoCenters () const
 
const DGConstraintGeneratorgetConstraintGenerator () const
 

Constructor & Destructor Documentation

◆ DGStructureGenerator()

CDPL::ConfGen::DGStructureGenerator::DGStructureGenerator ( )

Member Function Documentation

◆ getSettings() [1/2]

DGStructureGeneratorSettings& CDPL::ConfGen::DGStructureGenerator::getSettings ( )

◆ getSettings() [2/2]

const DGStructureGeneratorSettings& CDPL::ConfGen::DGStructureGenerator::getSettings ( ) const

◆ getExcludedHydrogenMask()

const Util::BitSet& CDPL::ConfGen::DGStructureGenerator::getExcludedHydrogenMask ( ) const

◆ setup() [1/4]

void CDPL::ConfGen::DGStructureGenerator::setup ( const Chem::MolecularGraph molgraph)

◆ setup() [2/4]

void CDPL::ConfGen::DGStructureGenerator::setup ( const Chem::MolecularGraph molgraph,
const ForceField::MMFF94InteractionData ia_data 
)

◆ setup() [3/4]

void CDPL::ConfGen::DGStructureGenerator::setup ( const Chem::MolecularGraph molgraph,
const Chem::FragmentList fixed_substr_frags,
const Math::Vector3DArray fixed_substr_coords 
)

◆ setup() [4/4]

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 
)

◆ generate()

bool CDPL::ConfGen::DGStructureGenerator::generate ( Math::Vector3DArray coords)

◆ checkAtomConfigurations()

bool CDPL::ConfGen::DGStructureGenerator::checkAtomConfigurations ( Math::Vector3DArray coords) const

◆ checkBondConfigurations()

bool CDPL::ConfGen::DGStructureGenerator::checkBondConfigurations ( Math::Vector3DArray coords) const

◆ getNumAtomStereoCenters()

std::size_t CDPL::ConfGen::DGStructureGenerator::getNumAtomStereoCenters ( ) const

◆ getNumBondStereoCenters()

std::size_t CDPL::ConfGen::DGStructureGenerator::getNumBondStereoCenters ( ) const

◆ getConstraintGenerator()

const DGConstraintGenerator& CDPL::ConfGen::DGStructureGenerator::getConstraintGenerator ( ) const

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