Class PermanentGKFieldRegion

java.lang.Object
edu.rit.pj.ParallelConstruct
edu.rit.pj.ParallelRegion
ffx.potential.nonbonded.implicit.PermanentGKFieldRegion

public class PermanentGKFieldRegion extends ParallelRegion
Parallel computation of the Generalized Kirkwood permanent reaction field.
Since:
1.0
Author:
Michael J. Schnieders
  • Field Details

    • atoms

      protected Atom[] atoms
      An ordered array of atoms in the system.
  • Constructor Details

    • PermanentGKFieldRegion

      public PermanentGKFieldRegion(int nt, double soluteDieletric, double solventDieletric, double gkc)
      Compute the GK field due to the permanent multipoles.
      Parameters:
      nt - Number of threads.
      soluteDieletric - The solute dielectric.
      solventDieletric - The solvent dielectric.
      gkc - The generalizing function parameter.
  • Method Details

    • init

      public void init(Atom[] atoms, double[][][] globalMultipole, Crystal crystal, double[][][] sXYZ, int[][][] neighborLists, boolean[] use, double cut2, double[] born, AtomicDoubleArray3D sharedGKField)
    • run

      public void run()
      Description copied from class: ParallelRegion
      Execute parallel code. All threads of the parallel team call the run() method concurrently.

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

      Specified by:
      run in class ParallelRegion