Pick waters that are within a radius of the principal axis for a molecule. More...
|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::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 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.