LOOS  v2.3.2
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. More...
 
virtual std::vector< loos::GCoordboundingBox (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::GCoordbdd_
 

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.

Definition at line 76 of file internal-water-filter.hpp.

Member Function Documentation

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.

Definition at line 44 of file internal-water-filter.cpp.


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