protocols::pockets::CCluster Class Reference

@ Cluster of exemplar points More...

#include <PocketGrid.hh>

Classes
struct	Cxyz

Public Member Functions
	CCluster (core::Size x, core::Size y, core::Size z, std::string atype, core::Real step_, core::Real absX=0., core::Real absY=0., core::Real absZ=0.)
	CCluster (const CCluster &old)
	~CCluster ()=default
int	size () const
bool	testNeighbor (CCluster &c2)
bool	isClose (CCluster const &c2) const
bool	isTarget (core::Size numTargets=2) const
bool	isSolventExposed () const
void	add (core::Size x, core::Size y, core::Size z, std::string atype, core::Real absX=0., core::Real absY=0., core::Real absZ=0.)

Public Attributes
std::list< Cxyz >	points_
bool	filterExemplars_

Private Attributes
int	count_
bool	target_
bool	subtarget_
bool	solventExposed_
core::Size	maxX
core::Size	minX
core::Size	maxY
core::Size	minY
core::Size	maxZ
core::Size	minZ
core::Real	step

Friends
class	PocketGrid
class	TargetPocketGrid
class	EggshellGrid
class	ElectrostaticpotentialGrid
class	ComparisonGrid
class	CClusterSet

Detailed Description

@ Cluster of exemplar points

Constructor & Destructor Documentation

protocols::pockets::CCluster::CCluster	(	core::Size	x,
		core::Size	y,
		core::Size	z,
		std::string	atype,
		core::Real	step_,
		core::Real	absX = 0.,
		core::Real	absY = 0.,
		core::Real	absZ = 0.
	)

References count_, filterExemplars_, maxX, maxY, maxZ, minX, minY, minZ, points_, solventExposed_, step, subtarget_, and target_.

protocols::pockets::CCluster::CCluster

(

const CCluster &

old

)

References count_, filterExemplars_, maxX, maxY, maxZ, minX, minY, minZ, points_, solventExposed_, step, subtarget_, and target_.

protocols::pockets::CCluster::~CCluster ( )

default

Member Function Documentation

void protocols::pockets::CCluster::add	(	core::Size	x,
		core::Size	y,
		core::Size	z,
		std::string	atype,
		core::Real	absX = 0.,
		core::Real	absY = 0.,
		core::Real	absZ = 0.
	)

References protocols::pockets::CCluster::Cxyz::absX, protocols::pockets::CCluster::Cxyz::absY, protocols::pockets::CCluster::Cxyz::absZ, protocols::pockets::CCluster::Cxyz::atom_type, points_, protocols::pockets::CCluster::Cxyz::x, protocols::pockets::CCluster::Cxyz::y, and protocols::pockets::CCluster::Cxyz::z.

bool protocols::pockets::CCluster::isClose

(

CCluster const &

c2

)

const

References maxX, maxY, maxZ, minX, minY, and minZ.

bool protocols::pockets::CCluster::isSolventExposed ( ) const

inline

References solventExposed_.

bool protocols::pockets::CCluster::isTarget ( core::Size  numTargets = 2 ) const

inline

References subtarget_, and target_.

int protocols::pockets::CCluster::size ( ) const

inline

References points_.

bool protocols::pockets::CCluster::testNeighbor

(

CCluster &

c2

)

References filterExemplars_, protocols::mean_field::max(), maxX, maxY, maxZ, protocols::mean_field::min(), minX, minY, minZ, points_, solventExposed_, step, subtarget_, and target_.

Friends And Related Function Documentation

friend class CClusterSet

friend

friend class ComparisonGrid

friend

friend class EggshellGrid

friend

friend class ElectrostaticpotentialGrid

friend

friend class PocketGrid

friend

friend class TargetPocketGrid

friend

Member Data Documentation

int protocols::pockets::CCluster::count_

private

Referenced by CCluster().

bool protocols::pockets::CCluster::filterExemplars_

Referenced by CCluster(), protocols::pockets::PocketGrid::setup_default_options(), and testNeighbor().

core::Size protocols::pockets::CCluster::maxX

private

Referenced by CCluster(), isClose(), and testNeighbor().

core::Size protocols::pockets::CCluster::maxY

private

Referenced by CCluster(), isClose(), and testNeighbor().

core::Size protocols::pockets::CCluster::maxZ

private

Referenced by CCluster(), isClose(), and testNeighbor().

core::Size protocols::pockets::CCluster::minX

private

Referenced by CCluster(), isClose(), and testNeighbor().

core::Size protocols::pockets::CCluster::minY

private

Referenced by CCluster(), isClose(), and testNeighbor().

core::Size protocols::pockets::CCluster::minZ

private

Referenced by CCluster(), isClose(), and testNeighbor().

std::list< Cxyz > protocols::pockets::CCluster::points_

Referenced by add(), CCluster(), size(), and testNeighbor().

bool protocols::pockets::CCluster::solventExposed_

private

Referenced by CCluster(), isSolventExposed(), and testNeighbor().

core::Real protocols::pockets::CCluster::step

private

Referenced by CCluster(), and testNeighbor().

bool protocols::pockets::CCluster::subtarget_

private

Referenced by CCluster(), isTarget(), and testNeighbor().

bool protocols::pockets::CCluster::target_

private

Referenced by CCluster(), isTarget(), and testNeighbor().

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

• src/protocols/pockets/PocketGrid.hh
• src/protocols/pockets/PocketGrid.cc