Package ffx.potential.groovy

Class ParentEnergyTest

java.lang.Object

ffx.utilities.FFXTest

ffx.potential.utils.PotentialTest

ffx.potential.groovy.ParentEnergyTest

Direct Known Subclasses:

EnergyTest, GKEnergyTest

public class ParentEnergyTest
extends PotentialTest

Test the Energy 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

ParentEnergyTest(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
void	testEnergy()
void	testGradient()
void	testLambdaGradient()
void	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

ParentEnergyTest

public ParentEnergyTest(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

testEnergy

public void testEnergy()

testGradient

public void testGradient()

testLambdaGradient

public void testLambdaGradient()

testOpenMMEnergy

public void testOpenMMEnergy()