Package ffx.potential.groovy

Class GKEnergyTest

java.lang.Object
ffx.utilities.FFXTest
ffx.potential.utils.PotentialTest
ffx.potential.groovy.ParentEnergyTest
ffx.potential.groovy.GKEnergyTest
public class GKEnergyTest extends ParentEnergyTest
Test the Energy script with Generalized Kirkwood parameters.

  • 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
    GKEnergyTest(String info, String filename, int nAtoms, double bondEnergy, int nBonds, double angleEnergy, int nAngles, double stretchBendEnergy, int nStretchBends, double ureyBradleyEnergy, int nUreyBradleys, double outOfPlaneBendEnergy, int nOutOfPlaneBends, double torsionEnergy, int nTorsions, double improperTorsionEnergy, int nImproperTorsions, double piOrbitalTorsionEnergy, int nPiOrbitalTorsions, double torsionTorsionEnergy, int nTorsionTorsions, double stretchTorsionEnergy, int nStretchTorsions, double angleTorsionEnergy, int nAngleTorsions, double vanDerWaalsEnergy, int nVanDerWaals, double permanentEnergy, int nPermanent, double polarizationEnergy, int nPolar, double gkEnergy, int nGK, boolean testOpenMM)
     

  • Method Summary

    Modifier and Type
    Method
    Description
    static Collection<Object[]>
    data()
     

    Methods inherited from class ffx.potential.groovy.ParentEnergyTest

    testEnergy, testGradient, testLambdaGradient, testOpenMMEnergy

    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

    • GKEnergyTest

      public GKEnergyTest(String info, String filename, int nAtoms, double bondEnergy, int nBonds, double angleEnergy, int nAngles, double stretchBendEnergy, int nStretchBends, double ureyBradleyEnergy, int nUreyBradleys, double outOfPlaneBendEnergy, int nOutOfPlaneBends, double torsionEnergy, int nTorsions, double improperTorsionEnergy, int nImproperTorsions, double piOrbitalTorsionEnergy, int nPiOrbitalTorsions, double torsionTorsionEnergy, int nTorsionTorsions, double stretchTorsionEnergy, int nStretchTorsions, double angleTorsionEnergy, int nAngleTorsions, double vanDerWaalsEnergy, int nVanDerWaals, double permanentEnergy, int nPermanent, double polarizationEnergy, int nPolar, double gkEnergy, int nGK, boolean testOpenMM)

  • Method Details