Package ffx.potential.groovy

Class PhGradientTest

java.lang.Object

ffx.utilities.FFXTest

ffx.potential.utils.PotentialTest

ffx.potential.groovy.PhGradientTest

public class PhGradientTest
extends 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()