Package ffx.potential.groovy

Class LambdaGradientTest

java.lang.Object
ffx.utilities.FFXTest
ffx.potential.utils.PotentialTest
ffx.potential.groovy.LambdaGradientTest
public class LambdaGradientTest extends ffx.potential.utils.PotentialTest
Tests test.LambdaGradient command to determine that the end state potentials and derivatives are correct.
Author:
Aaron J. Nessler, Mallory R. Tollefson

  • Field Summary

    Fields inherited from class ffx.potential.utils.PotentialTest

    binding, potentialScript

    Fields inherited from class ffx.utilities.FFXTest

    ffxCI, ffxOpenMM, logger

  • Constructor Summary

    Constructors
    Constructor
    Description
    LambdaGradientTest()
     

  • Method Summary

    Modifier and Type
    Method
    Description
    void
    testLambdaGradient()
    Tests the End States of the LambdaGradient class.
    void
    testLambdaGradientHelp()
     
    void
    testLambdaGradientIntermolecularSoftcore()
    Tests the End States of the LambdaGradient class when softcore is active.
    void
    testLambdaGradientSymOp()
    Tests the End States of the LambdaGradient class when mapped via sym op.

    Methods inherited from class ffx.potential.utils.PotentialTest

    afterTest, beforeTest, getResourceFile, getResourcePath

    Methods inherited from class ffx.utilities.FFXTest

    afterClass, beforeClass, registerTemporaryDirectory

    Methods inherited from class java.lang.Object

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

  • Constructor Details

    • LambdaGradientTest

      public LambdaGradientTest()

  • Method Details

    • testLambdaGradient

      public void testLambdaGradient()
      Tests the End States of the LambdaGradient class.

    • testLambdaGradientHelp

      public void testLambdaGradientHelp()

    • testLambdaGradientIntermolecularSoftcore

      public void testLambdaGradientIntermolecularSoftcore()
      Tests the End States of the LambdaGradient class when softcore is active.

    • testLambdaGradientSymOp

      public void testLambdaGradientSymOp()
      Tests the End States of the LambdaGradient class when mapped via sym op.