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 CallbackFunction &	getAbortCallback () 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

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

• RMSDConformerSelector.hpp