loos::DensityTools::WaterFilterBox Class Reference

Pick waters inside a bounding box. More...

#include <internal-water-filter.hpp>

Inheritance diagram for loos::DensityTools::WaterFilterBox:

Collaboration diagram for loos::DensityTools::WaterFilterBox:

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

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

Detailed Description

Pick waters inside a bounding box.

The bounding box is defined by the molecule. Any water that lies within that bounding box is then assumed to be internal. The bounding box size can be adjusted by a padding value.

Member Function Documentation

boundingBox()

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

virtual

Calculate the appropriate bounding box (given the molecule)

Implements loos::DensityTools::WaterFilterBase.

filter()

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

virtual

Just states the name of the filter/picker.

Implements loos::DensityTools::WaterFilterBase.

volume()

double loos::DensityTools::WaterFilterBox::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