LOOS  v2.3.2
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. 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 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.

Definition at line 127 of file internal-water-filter.hpp.

Member Function Documentation

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.

Definition at line 130 of file internal-water-filter.cpp.


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