Package ffx.potential.groovy

Class OPLSAAEnergyTest

java.lang.Object

ffx.utilities.FFXTest

ffx.potential.utils.PotentialTest

ffx.potential.groovy.OPLSAAEnergyTest

public class OPLSAAEnergyTest
extends PotentialTest

Test OPLS-AA energy and gradient.

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
OPLSAAEnergyTest(String info, String filename, int nAtoms, double bondEnergy, int nBonds, double angleEnergy, int nAngles, double torsionEnergy, int nTorsions, double improperTorsionEnergy, int nImproperTorsions, double vanDerWaalsEnergy, int nVanDerWaals, double fixedChargeEnergy, int nFixedCharge)

Method Summary

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

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

OPLSAAEnergyTest

public OPLSAAEnergyTest(String info,
 String filename,
 int nAtoms,
 double bondEnergy,
 int nBonds,
 double angleEnergy,
 int nAngles,
 double torsionEnergy,
 int nTorsions,
 double improperTorsionEnergy,
 int nImproperTorsions,
 double vanDerWaalsEnergy,
 int nVanDerWaals,
 double fixedChargeEnergy,
 int nFixedCharge)

Method Details

data

public static Collection<Object[]> data()

testEnergy

public void testEnergy()

testGradient

public void testGradient()

testLambdaGradient

public void testLambdaGradient()