Package ffx.numerics.multipole

Class GKTensorGlobalTest

java.lang.Object

ffx.utilities.FFXTest

ffx.numerics.multipole.GKTensorGlobalTest

public class GKTensorGlobalTest
extends ffx.utilities.FFXTest

Test the GK tensor evaluated in the global coordinate frame.

There is no quadrupole finite-difference test because the trace of the quadrupole potential is neglected; thus the derivatives of the quadrupole potential are correct when summed over the trace, but not on a per-element basis.

Field Summary

Fields

Modifier and Type	Field	Description
static final double	bornI
static final double	bornK
static final double[]	multI
static final double[]	multK
static final double	permGradBorn
static final double[]	permGradI
static final double[]	permTorqueI
static final double[]	permTorqueK
static final double	polGradBorn
static final double	polGradBornDirect
static final double[]	polGradI
static final double[]	polGradIDirect
static final double[]	polTorqueI
static final double[]	polTorqueIDirect
static final double[]	polTorqueK
static final double[]	polTorqueKDirect
static final double[]	rWater
static final double[]	uI
static final double[]	uIDirect
static final double[]	uK
static final double[]	uKDirect
static final double	watPermEnergy
static final double	watPolDirect
static final double	watPolEnergy
static final double	watTotalDirect
static final double	watTotalEnergy

Fields inherited from class ffx.utilities.FFXTest

ffxCI, ffxOpenMM, logger

Constructor Summary

Constructors

Constructor	Description
GKTensorGlobalTest()

Method Summary

Modifier and Type	Method	Description
void	chargeFiniteDifferenceTest()
void	chargeTensorTest()
void	dipoleFiniteDifferenceTest()
void	dipoleTensorTest()
void	permanentEnergyAndGradientTest()
void	permanentEnergyTest()
void	polarizationEnergyAndGradientDirectTest()
void	polarizationEnergyAndGradientTest()
void	polarizationEnergyDirectTest()
void	polarizationEnergyTest()
void	quadrupoleTensorTest()
void	tensorAuxiliaryTest()

Methods inherited from class ffx.utilities.FFXTest

afterClass, afterTest, beforeClass, beforeTest, registerTemporaryDirectory

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Details

rWater

public static final double[] rWater

bornI

public static final double bornI

See Also:

• Constant Field Values

bornK

public static final double bornK

See Also:

• Constant Field Values

watPermEnergy

public static final double watPermEnergy

See Also:

• Constant Field Values

multI

public static final double[] multI

multK

public static final double[] multK

permTorqueI

public static final double[] permTorqueI

permTorqueK

public static final double[] permTorqueK

permGradI

public static final double[] permGradI

permGradBorn

public static final double permGradBorn

See Also:

• Constant Field Values

watTotalEnergy

public static final double watTotalEnergy

See Also:

• Constant Field Values

watPolEnergy

public static final double watPolEnergy

See Also:

• Constant Field Values

uI

public static final double[] uI

uK

public static final double[] uK

polGradI

public static final double[] polGradI

polTorqueI

public static final double[] polTorqueI

polTorqueK

public static final double[] polTorqueK

polGradBorn

public static final double polGradBorn

See Also:

• Constant Field Values

watTotalDirect

public static final double watTotalDirect

See Also:

• Constant Field Values

watPolDirect

public static final double watPolDirect

See Also:

• Constant Field Values

uIDirect

public static final double[] uIDirect

uKDirect

public static final double[] uKDirect

polGradIDirect

public static final double[] polGradIDirect

polTorqueIDirect

public static final double[] polTorqueIDirect

polTorqueKDirect

public static final double[] polTorqueKDirect

polGradBornDirect

public static final double polGradBornDirect

See Also:

• Constant Field Values

Constructor Details

GKTensorGlobalTest

public GKTensorGlobalTest()

Method Details

permanentEnergyTest

public void permanentEnergyTest()

permanentEnergyAndGradientTest

public void permanentEnergyAndGradientTest()

polarizationEnergyTest

public void polarizationEnergyTest()

polarizationEnergyDirectTest

public void polarizationEnergyDirectTest()

polarizationEnergyAndGradientTest

public void polarizationEnergyAndGradientTest()

polarizationEnergyAndGradientDirectTest

public void polarizationEnergyAndGradientDirectTest()

tensorAuxiliaryTest

public void tensorAuxiliaryTest()

chargeTensorTest

public void chargeTensorTest()

dipoleTensorTest

public void dipoleTensorTest()

quadrupoleTensorTest

public void quadrupoleTensorTest()

chargeFiniteDifferenceTest

public void chargeFiniteDifferenceTest()

dipoleFiniteDifferenceTest

public void dipoleFiniteDifferenceTest()