LOOS  v2.3.2
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. More...
 
std::vector< loos::GCoordboundingBox (const loos::AtomicGroup &)
 Calculate the appropriate bounding box (given the molecule)
 

Additional Inherited Members

- Protected Attributes inherited from loos::DensityTools::WaterFilterBase
std::vector< loos::GCoordbdd_
 

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.

Definition at line 155 of file internal-water-filter.hpp.

Member Function Documentation

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.

Definition at line 221 of file internal-water-filter.cpp.


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