LOOS 4.1.0
The Lightweight Object Oriented Structural analysis library/toolkit
|
Pick waters based on a grid-mask. More...
#include <internal-water-filter.hpp>
Public Member Functions | |
WaterFilterBlob (const DensityGrid< int > &blob) | |
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... | |
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_ |
Pick waters based on a grid-mask.
Water coordinates are converted into grid coords. If the corresponding grid value is non-zero, then the water is deemed internal.
The bounding box is the bounding box for all non-zero grid elements.
|
virtual |
Calculate the appropriate bounding box (given the molecule)
Implements loos::DensityTools::WaterFilterBase.
|
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.
|
virtual |
Just states the name of the filter/picker.
Implements loos::DensityTools::WaterFilterBase.
Calculate the volume of the region we can pick waters from...
Implements loos::DensityTools::WaterFilterBase.