loos::DensityTools::WaterFilterCore Class Reference

Pick waters that are within a radius of the core axis for a molecule. More...

#include <internal-water-filter.hpp>

Inheritance diagram for loos::DensityTools::WaterFilterCore:

Collaboration diagram for loos::DensityTools::WaterFilterCore:

Public Member Functions
	WaterFilterCore (const double radius)
virtual std::string	name (void) const
	Just states the name of the filter/picker.
virtual double	volume (void)
	Calculate the volume of the region we can pick waters from...
virtual std::vector< int >	filter (const loos::AtomicGroup &, const loos::AtomicGroup &)
	Given a molecule and a set of waters, pick which waters are inside.
std::vector< loos::GCoord >	boundingBox (const loos::AtomicGroup &)
	Calculate the appropriate bounding box (given the molecule)

Additional Inherited Members
Protected Attributes inherited from loos::DensityTools::WaterFilterBase
std::vector< loos::GCoord >	bdd_

Detailed Description

Pick waters that are within a radius of the core axis for a molecule.

This filter is similar to WaterFilterAxis, but the axis is determined differently. The protein selection is assumed to consist of non-contiguous helices. The principal axis for each helix is calculated. These axes are averaged together to get the protein axis. Any water within a given radius of this axis, and within the vertical bounds of the protein selection, is considered internal. This filter works best for proteins like GPCRs.

Member Function Documentation

boundingBox()

vector< GCoord > loos::DensityTools::WaterFilterCore::boundingBox ( const loos::AtomicGroup & )

virtual

Calculate the appropriate bounding box (given the molecule)

Implements loos::DensityTools::WaterFilterBase.

filter()

vector< int > loos::DensityTools::WaterFilterCore::filter ( const loos::AtomicGroup & , const loos::AtomicGroup &  )

virtual

Given a molecule and a set of waters, pick which waters are inside.

The result is a map of which waters are inside (1 = inside, 0 = not)

Implements loos::DensityTools::WaterFilterBase.

name()

string loos::DensityTools::WaterFilterCore::name ( void ) const

virtual

Just states the name of the filter/picker.

Implements loos::DensityTools::WaterFilterBase.

volume()

double loos::DensityTools::WaterFilterCore::volume ( void )

virtual

Calculate the volume of the region we can pick waters from...

Implements loos::DensityTools::WaterFilterBase.

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

• Packages/DensityTools/internal-water-filter.hpp
• Packages/DensityTools/internal-water-filter.cpp