loos::DensityTools::WaterFilterAxis Class Reference

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

#include <internal-water-filter.hpp>

Inheritance diagram for loos::DensityTools::WaterFilterAxis:

Collaboration diagram for loos::DensityTools::WaterFilterAxis:

Public Member Functions
	WaterFilterAxis (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 principal axis for a molecule.

All atoms from the molecule are used to calculate the principal axis. The z-extent of the axis is determined by the z-values for the bounding box of the molecule. Any water that lies within those z-values and is less than or equal to the radius given is assumed to be internal.

Member Function Documentation

boundingBox()

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

virtual

Calculate the appropriate bounding box (given the molecule)

Implements loos::DensityTools::WaterFilterBase.

filter()

vector< int > loos::DensityTools::WaterFilterAxis::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::WaterFilterAxis::name ( void ) const

virtual

Just states the name of the filter/picker.

Implements loos::DensityTools::WaterFilterBase.

volume()

double loos::DensityTools::WaterFilterAxis::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