Pick waters that are within a radius of the core axis for a molecule. More...
|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::GCoord >||boundingBox (const loos::AtomicGroup &)|
|Calculate the appropriate bounding box (given the molecule) |
|Protected Attributes inherited from loos::DensityTools::WaterFilterBase|
|std::vector< loos::GCoord >||bdd_|
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.