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

#include <RMSDConformerSelector.hpp>

Public Member Functions

 RMSDConformerSelector ()
 
void setMinRMSD (double min_rmsd)
 
double getMinRMSD () const
 
void setAbortCallback (const CallbackFunction &func)
 
const CallbackFunctiongetAbortCallback () const
 
std::size_t getNumSymmetryMappings () const
 
void setMaxNumSymmetryMappings (std::size_t max_num)
 
std::size_t getMaxNumSymmetryMappings () const
 
void setup (const Chem::MolecularGraph &molgraph, const Util::BitSet &atom_mask)
 
void setup (const Chem::MolecularGraph &molgraph, const Util::BitSet &atom_mask, const Util::BitSet &stable_config_atom_mask, const Math::Vector3DArray &coords)
 
bool selected (const Math::Vector3DArray &conf_coords)
 

Static Public Attributes

static constexpr std::size_t DEF_MAX_NUM_SYMMETRY_MAPPINGS = 32768
 

Constructor & Destructor Documentation

◆ RMSDConformerSelector()

CDPL::ConfGen::RMSDConformerSelector::RMSDConformerSelector ( )

Member Function Documentation

◆ setMinRMSD()

void CDPL::ConfGen::RMSDConformerSelector::setMinRMSD ( double  min_rmsd)

◆ getMinRMSD()

double CDPL::ConfGen::RMSDConformerSelector::getMinRMSD ( ) const

◆ setAbortCallback()

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

◆ getAbortCallback()

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

◆ getNumSymmetryMappings()

std::size_t CDPL::ConfGen::RMSDConformerSelector::getNumSymmetryMappings ( ) const

◆ setMaxNumSymmetryMappings()

void CDPL::ConfGen::RMSDConformerSelector::setMaxNumSymmetryMappings ( std::size_t  max_num)

◆ getMaxNumSymmetryMappings()

std::size_t CDPL::ConfGen::RMSDConformerSelector::getMaxNumSymmetryMappings ( ) const

◆ setup() [1/2]

void CDPL::ConfGen::RMSDConformerSelector::setup ( const Chem::MolecularGraph molgraph,
const Util::BitSet atom_mask 
)

◆ setup() [2/2]

void CDPL::ConfGen::RMSDConformerSelector::setup ( const Chem::MolecularGraph molgraph,
const Util::BitSet atom_mask,
const Util::BitSet stable_config_atom_mask,
const Math::Vector3DArray coords 
)

◆ selected()

bool CDPL::ConfGen::RMSDConformerSelector::selected ( const Math::Vector3DArray conf_coords)

Member Data Documentation

◆ DEF_MAX_NUM_SYMMETRY_MAPPINGS

constexpr std::size_t CDPL::ConfGen::RMSDConformerSelector::DEF_MAX_NUM_SYMMETRY_MAPPINGS = 32768
staticconstexpr

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