Package ffx.potential.groovy

Class PhGradientTest

java.lang.Object
ffx.utilities.FFXTest
ffx.potential.utils.PotentialTest
ffx.potential.groovy.PhGradientTest
public class PhGradientTest extends ffx.potential.utils.PotentialTest
JUnit Tests for the PhGradient Script

  • 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
    PhGradientTest(String info, String filename, String key, 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 vanDerWaalsEnergy, int nVanDerWaals, double permanentEnergy, int nPermanent, double polarizationEnergy, int nPolar, double discretizerEnergy, double acidostatEnergy)
     

  • Method Summary

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

    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

    • PhGradientTest

      public PhGradientTest(String info, String filename, String key, 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 vanDerWaalsEnergy, int nVanDerWaals, double permanentEnergy, int nPermanent, double polarizationEnergy, int nPolar, double discretizerEnergy, double acidostatEnergy)

  • Method Details

    • data

      public static Collection<Object[]> data()

    • testEndStateEnergyAndGradient

      public void testEndStateEnergyAndGradient()