Package ffx.potential.groovy

Class VolumeTest

java.lang.Object

ffx.utilities.FFXTest

ffx.potential.utils.PotentialTest

ffx.potential.groovy.VolumeTest

public class VolumeTest
extends PotentialTest

JUnit Tests for the Volume 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
VolumeTest()

Method Summary

Modifier and Type	Method	Description
void	testConnollyMolecularButane()	Test Connolly molecular surface area and volume without hydrogen and a 1.4 A exclude radius.
void	testConnollyMolecularCrambin()	Test Connolly SEV invalid input: '&' SASA with a 1.4 A exclude radius.
void	testConnollyMolecularEthylbenzene()	Test Connolly molecular surface area and volume without hydrogen and a 1.4 A exclude radius.
void	testConnollyMolecularHydrogenButane()	Test Connolly molecular surface area and volume without hydrogen and a 1.4 A exclude radius.
void	testConnollyMolecularHydrogenCrambin()	Test Connolly SEV invalid input: '&' SASA with a 1.4 A exclude radius and hydrogen atoms.
void	testConnollyMolecularHydrogenEthylbenzene()	Test Connolly molecular surface area and volume with hydrogen and a 1.4 A exclude radius.
void	testConnollySEVButane()	Test Connolly SEV invalid input: '&' SASA without hydrogen and a 1.4 A exclude radius.
void	testConnollySEVCrambin()	Test Connolly SEV invalid input: '&' SASA with a 1.4 A exclude radius.
void	testConnollySEVEthylbenzene()	Test Connolly SEV invalid input: '&' SASA without hydrogen and a 1.4 A exclude radius.
void	testConnollySEVHydrogenButane()	Test Connolly SEV invalid input: '&' SASA with hydrogen and a 1.4 A exclude radius.
void	testConnollySEVHydrogenCrambin()	Test Connolly SEV invalid input: '&' SASA with a 1.4 A exclude radius and hydrogen atoms.
void	testConnollySEVHydrogenEthylbenzene()	Test Connolly SEV invalid input: '&' SASA with hydrogen and a 1.4 A exclude radius.
void	testConnollySEVHydrogenEthylbenzeneDerivatives()	Test Connolly SEV invalid input: '&' SASA with hydrogen and a 1.4 A exclude radius.
void	testConnollyVDWCrambin()	Test Connolly vdW volume and surface area (probe radius = 0.0).
void	testGaussVolButane()	Test GaussVol without hydrogen and a 0.4 A radii offset.
void	testGaussVolCrambin()	Test GaussVol without hydrogen and a 0.0 A radii offset.
void	testGaussVolCrambinDerivatives()	Test GaussVol derivatives.
void	testGaussVolEthylbenzene()	Test GaussVol without hydrogen and a 0.4 A radii offset.
void	testGaussVolHydrogenEthylbenzeneDerivatives()	Test GaussVol derivatives.

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

VolumeTest

public VolumeTest()

Method Details

testConnollyMolecularButane

public void testConnollyMolecularButane()

Test Connolly molecular surface area and volume without hydrogen and a 1.4 A exclude radius.

testConnollyMolecularCrambin

public void testConnollyMolecularCrambin()

Test Connolly SEV invalid input: '&' SASA with a 1.4 A exclude radius.

testConnollyMolecularEthylbenzene

public void testConnollyMolecularEthylbenzene()

Test Connolly molecular surface area and volume without hydrogen and a 1.4 A exclude radius.

testConnollyMolecularHydrogenButane

public void testConnollyMolecularHydrogenButane()

Test Connolly molecular surface area and volume without hydrogen and a 1.4 A exclude radius.

testConnollyMolecularHydrogenCrambin

public void testConnollyMolecularHydrogenCrambin()

Test Connolly SEV invalid input: '&' SASA with a 1.4 A exclude radius and hydrogen atoms.

testConnollyMolecularHydrogenEthylbenzene

public void testConnollyMolecularHydrogenEthylbenzene()

Test Connolly molecular surface area and volume with hydrogen and a 1.4 A exclude radius.

testConnollySEVButane

public void testConnollySEVButane()

Test Connolly SEV invalid input: '&' SASA without hydrogen and a 1.4 A exclude radius.

testConnollySEVCrambin

public void testConnollySEVCrambin()

Test Connolly SEV invalid input: '&' SASA with a 1.4 A exclude radius.

testConnollySEVEthylbenzene

public void testConnollySEVEthylbenzene()

Test Connolly SEV invalid input: '&' SASA without hydrogen and a 1.4 A exclude radius.

testConnollySEVHydrogenButane

public void testConnollySEVHydrogenButane()

Test Connolly SEV invalid input: '&' SASA with hydrogen and a 1.4 A exclude radius.

testConnollySEVHydrogenCrambin

public void testConnollySEVHydrogenCrambin()

Test Connolly SEV invalid input: '&' SASA with a 1.4 A exclude radius and hydrogen atoms.

testConnollySEVHydrogenEthylbenzene

public void testConnollySEVHydrogenEthylbenzene()

Test Connolly SEV invalid input: '&' SASA with hydrogen and a 1.4 A exclude radius.

testConnollySEVHydrogenEthylbenzeneDerivatives

public void testConnollySEVHydrogenEthylbenzeneDerivatives()

Test Connolly SEV invalid input: '&' SASA with hydrogen and a 1.4 A exclude radius.

testConnollyVDWCrambin

public void testConnollyVDWCrambin()

Test Connolly vdW volume and surface area (probe radius = 0.0).

testGaussVolButane

public void testGaussVolButane()

Test GaussVol without hydrogen and a 0.4 A radii offset.

testGaussVolCrambin

public void testGaussVolCrambin()

Test GaussVol without hydrogen and a 0.0 A radii offset.

testGaussVolCrambinDerivatives

public void testGaussVolCrambinDerivatives()

Test GaussVol derivatives.

testGaussVolEthylbenzene

public void testGaussVolEthylbenzene()

Test GaussVol without hydrogen and a 0.4 A radii offset.

testGaussVolHydrogenEthylbenzeneDerivatives

public void testGaussVolHydrogenEthylbenzeneDerivatives()

Test GaussVol derivatives.