protocols::pockets::ComparisonGrid Class Reference

@ More...

#include <PocketGrid.hh>

Public Member Functions
	ComparisonGrid (const PocketGrid &gr)
core::Real	mark (const protocols::pockets::PocketGrid &gr, core::Real x, core::Real y, core::Real z, core::Real const &vdWd, core::Real const &penalty)
core::Real	compareCoverage (const PocketGrid &gr)

Private Types
enum	PtType {   EMPTY , PROTEIN , TARGET , SUBTARGET ,   HSURFACE , PSURFACE , POCKET , PO_SURF ,   PO_BURIED , T_SURFACE , ST_SURFACE , TP_POCKET ,   TP_SURF , TP_BURIED , PO_EDGE , TP_EDGE ,   PSP , EGGSHELL , EGGSHELL_SURROUNDING , LIGAND }

Private Attributes
std::vector< std::vector< std::vector< PtType > > >	grid_
core::Size	xdim_
core::Size	ydim_
core::Size	zdim_
core::Real	xcorn_
core::Real	ycorn_
core::Real	zcorn_
core::Real	stepSize_

Detailed Description

@

Member Enumeration Documentation

PtType

enum protocols::pockets::ComparisonGrid::PtType

private

Enumerator
EMPTY
PROTEIN
TARGET
SUBTARGET
HSURFACE
PSURFACE
POCKET
PO_SURF
PO_BURIED
T_SURFACE
ST_SURFACE
TP_POCKET
TP_SURF
TP_BURIED
PO_EDGE
TP_EDGE
PSP
EGGSHELL
EGGSHELL_SURROUNDING
LIGAND

Constructor & Destructor Documentation

ComparisonGrid()

protocols::pockets::ComparisonGrid::ComparisonGrid

(

const PocketGrid &

gr

)

References protocols::pockets::PocketGrid::EMPTY, protocols::pockets::PocketGrid::grid_, protocols::pockets::PocketGrid::stepSize_, protocols::pockets::PocketGrid::xcorn_, protocols::pockets::PocketGrid::xdim_, protocols::pockets::PocketGrid::ycorn_, protocols::pockets::PocketGrid::ydim_, protocols::pockets::PocketGrid::zcorn_, and protocols::pockets::PocketGrid::zdim_.

Member Function Documentation

compareCoverage()

core::Real protocols::pockets::ComparisonGrid::compareCoverage

(

const PocketGrid &

gr

)

References protocols::pockets::PClusterSet::clusters_, protocols::pockets::PocketGrid::clusters_, protocols::pockets::PocketGrid::EMPTY, protocols::pockets::PocketGrid::grid_, protocols::pockets::PocketGrid::minPockSize_, protocols::pockets::PocketGrid::stepSize_, protocols::pockets::PocketGrid::TP_BURIED, protocols::pockets::PocketGrid::TP_EDGE, and protocols::pockets::PocketGrid::TP_POCKET.

Referenced by protocols::pockets::PocketExemplarMultifunc::operator()().

mark()

core::Real protocols::pockets::ComparisonGrid::mark	(	const protocols::pockets::PocketGrid &	gr,
		core::Real	x,
		core::Real	y,
		core::Real	z,
		core::Real const &	vdWd,
		core::Real const &	penalty
	)

References protocols::pockets::PocketGrid::grid_, core::chemical::LIGAND, protocols::mean_field::max(), protocols::mean_field::min(), protocols::pockets::PocketGrid::PROTEIN, protocols::pockets::PocketGrid::stepSize_, protocols::pockets::PocketGrid::SUBTARGET, protocols::pockets::PocketGrid::TARGET, protocols::pockets::PocketGrid::TP_BURIED, protocols::pockets::PocketGrid::TP_EDGE, protocols::pockets::PocketGrid::TP_POCKET, protocols::pockets::PocketGrid::xcorn_, protocols::pockets::PocketGrid::xdim_, protocols::pockets::PocketGrid::ycorn_, protocols::pockets::PocketGrid::ydim_, protocols::pockets::PocketGrid::zcorn_, and protocols::pockets::PocketGrid::zdim_.

Referenced by protocols::pockets::PocketExemplarMultifunc::operator()().

Member Data Documentation

grid_

std::vector< std::vector < std::vector <PtType> > > protocols::pockets::ComparisonGrid::grid_

private

stepSize_

core::Real protocols::pockets::ComparisonGrid::stepSize_

private

xcorn_

core::Real protocols::pockets::ComparisonGrid::xcorn_

private

xdim_

core::Size protocols::pockets::ComparisonGrid::xdim_

private

ycorn_

core::Real protocols::pockets::ComparisonGrid::ycorn_

private

ydim_

core::Size protocols::pockets::ComparisonGrid::ydim_

private

zcorn_

core::Real protocols::pockets::ComparisonGrid::zcorn_

private

zdim_

core::Size protocols::pockets::ComparisonGrid::zdim_

private

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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