Package ffx.xray

Class BulkSolventSliceRegion


public class BulkSolventSliceRegion extends SliceRegion
This class implements a spatial decomposition based on partitioning a grid into octants. The over-ridden "selectAtoms" method selects atoms that are not in the asymmetric unit, but are within the supplied cutoff radius.
Since:
1.0
Author:
Michael J. Schnieders
  • Field Details

    • logger

      protected static final Logger logger
      Constant logger
  • Constructor Details

    • BulkSolventSliceRegion

      public BulkSolventSliceRegion(int gX, int gY, int gZ, double[] grid, int nSymm, int threadCount, Crystal crystal, Atom[] atoms, double[][][] coordinates, double cutoff, ParallelTeam parallelTeam)
      Constructor for BulkSolventDensityRegion.
      Parameters:
      gX - a int.
      gY - a int.
      gZ - a int.
      grid - an array of double.
      nSymm - a int.
      threadCount - a int.
      crystal - a Crystal object.
      atoms - an array of Atom objects.
      coordinates - an array of double.
      cutoff - a double.
      parallelTeam - a ParallelTeam object.
  • Method Details

    • run

      public void run()
      Execute parallel code. All threads of the parallel team call the run() method concurrently.

      The run() method must be implemented in a subclass.

      Overrides:
      run in class SliceRegion
    • selectAtoms

      public void selectAtoms()
      Select atoms that should be included. The default is to include all atoms, which is set up in the constructor. This function should be over-ridden by subclasses that want finer control.
      Overrides:
      selectAtoms in class SliceRegion