Package ffx.potential.groovy
Class OPLSAAEnergyTest
java.lang.Object
ffx.utilities.FFXTest
ffx.potential.utils.PotentialTest
ffx.potential.groovy.OPLSAAEnergyTest
public class OPLSAAEnergyTest
extends ffx.potential.utils.PotentialTest
Test OPLS-AA energy and gradient.
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Field Summary
Fields inherited from class ffx.potential.utils.PotentialTest
binding, potentialScript
Fields inherited from class ffx.utilities.FFXTest
ffxCI, ffxOpenMM, logger
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Constructor Summary
ConstructorDescriptionOPLSAAEnergyTest
(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
Methods inherited from class ffx.potential.utils.PotentialTest
afterTest, beforeTest, getResourceFile, getResourcePath
Methods inherited from class ffx.utilities.FFXTest
afterClass, beforeClass, registerTemporaryDirectory
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Constructor Details
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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)
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Method Details
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data
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testEnergy
public void testEnergy() -
testGradient
public void testGradient() -
testLambdaGradient
public void testLambdaGradient()
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