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

data

public static Collection<Object[]> data()