Package ffx.potential.nonbonded

Class NonbondedCutoff

java.lang.Object
ffx.potential.nonbonded.NonbondedCutoff
public class NonbondedCutoff extends Object
This class contains fields and methods for maintaining details of non-bonded cutoffs.
Author:
Michael J. Schnieders

  • Field Summary

    Fields
    Modifier and Type
    Field
    Description
    final double
    buff
    A buffer added to the cut-off distance off to define neighbors included when collecting Verlet lists.
    final double
    cut
    At the distance "cut", a multiplicative switch begins to be applied.
    final double
    cut2
    The distance cut squared.
    final double
    off
    All vdW interactions are 0 at the distance "off".
    final double
    off2
    The distance off squared.

  • Constructor Summary

    Constructors
    Constructor
    Description
    NonbondedCutoff(double off, double cut, double buff)
    Non-bonded Cutoff constructor.

  • Method Summary

    Modifier and Type
    Method
    Description
    static NonbondedCutoff
    noCutoffFactory()
    Returns a NonbondedCutoff that does not cut off anything.

    Methods inherited from class java.lang.Object

    clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

  • Field Details

    • cut

      public final double cut
      At the distance "cut", a multiplicative switch begins to be applied.

    • cut2

      public final double cut2
      The distance cut squared.

    • off

      public final double off
      All vdW interactions are 0 at the distance "off".

    • off2

      public final double off2
      The distance off squared.

    • buff

      public final double buff
      A buffer added to the cut-off distance off to define neighbors included when collecting Verlet lists.

  • Constructor Details

    • NonbondedCutoff

      public NonbondedCutoff(double off, double cut, double buff)
      Non-bonded Cutoff constructor.
      Parameters:
      off - All vdW interactions are 0 at the distance off.
      cut - At the distance cut, a multiplicative switch begins to be applied.
      buff - A buffer added to the cut-off distance off to define neighbors included when collecting Verlet lists.

  • Method Details

    • noCutoffFactory

      public static NonbondedCutoff noCutoffFactory()
      Returns a NonbondedCutoff that does not cut off anything.
      Returns:
      No-cutoff cutoff.