Package ffx.numerics.multipole

Class CombinedTensorGlobal

java.lang.Object

ffx.numerics.multipole.MultipoleTensor

ffx.numerics.multipole.CoulombTensorGlobal

ffx.numerics.multipole.CombinedTensorGlobal

public class CombinedTensorGlobal
extends CoulombTensorGlobal

This class allows for the source terms of tensors to be combined, and therefore multiple interaction tensors can be computed simultaneously (as a sum).

Non-Ex. Amoeba = M-pole*(Ewald)*M-pole + self Ex. Amoeba PolarizationE = Dipole*(Coulomb - Thole)*M-pol Ex. Amoeba SCF Eval = Dipole*(permPolField + (Coulomb - Thole)*Dipole) (at convergence goes to A PolE)

Ex. Amoeba+ = M-pol*(Ewald - CPenOverlap)*M-pol + Core*(Ewald-CPenDamp)*(Mpole) + Core*(Ewald)*Core + self Ex. Amoeba+ PolE = Dipole*(Ewald - TholeDirect)*M-pol Ex. Amoeba+ SCF Eval = Dipole(permPolField + (Coulomb - Thole)*Dipole) (at convergence this goes to A+ PolE)

Field Summary

Fields inherited from class ffx.numerics.multipole.MultipoleTensor

coordinates, coulombSource, il, im, in, o1, operator, order, R, r2, size, t000, T000, t001, t002, t003, t004, t005, t006, t010, t011, t012, t013, t014, t015, t020, t021, t022, t023, t024, t030, t031, t032, t033, t040, t041, t042, t050, t051, t060, t100, t101, t102, t103, t104, t105, t110, t111, t112, t113, t114, t120, t121, t122, t123, t130, t131, t132, t140, t141, t150, t200, t201, t202, t203, t204, t210, t211, t212, t213, t220, t221, t222, t230, t231, t240, t300, t301, t302, t303, t310, t311, t312, t320, t321, t330, t400, t401, t402, t410, t411, t420, t500, t501, t510, t600, work, x, y, z

Constructor Summary

Constructors

Constructor	Description
CombinedTensorGlobal(int order)	Constructor for CoulombTensorGlobal.

Method Summary

Modifier and Type	Method	Description
void	addCoulombMultiplier(double multiplier)	Add a multiplier to the Coulomb term.
void	addTerms(double[] terms)	Accumulates onto existing terms.
void	addTermsSeparate(double[] terms)	Accumulates onto existing terms.
void	resetSource()	Reset the source terms.
protected void	source(double[] T000)	Generate source terms for the Challacombe et al. recursion.

Methods inherited from class ffx.numerics.multipole.CoulombTensorGlobal

chargeIPotentialAtK, chargeKPotentialAtI, codeTensorRecursion, codeVectorTensorRecursion, codeVectorTensorRecursion, dipoleIPotentialAtK, dipoleKPotentialAtI, getd2EdZ2, getdEdZ, multipoleIPotentialAtK, multipoleKPotentialAtI, noStorageRecursion, noStorageRecursion, order1, order2, order3, order4, order5, order6, quadrupoleIPotentialAtK, quadrupoleKPotentialAtI, recursion, recursion, setR, Tlmnj

Methods inherited from class ffx.numerics.multipole.MultipoleTensor

codePotentialMultipoleI, codePotentialMultipoleISIMD, codePotentialMultipoleK, codePotentialMultipoleKSIMD, contractMultipoleI, dipoleTorque, generateTensor, generateTensor, getTensor, log, multipoleEnergy, multipoleEnergy, multipoleEnergyAndGradient, multipoleGradient, multipoleTorque, polarizationEnergy, polarizationEnergy, polarizationEnergyAndGradient, polarizationEnergyS, potentialMultipoleI, quadrupoleTorque, setR, setTensor, ti, totalEnergy

Methods inherited from class java.lang.Object

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

Constructor Details

CombinedTensorGlobal

public CombinedTensorGlobal(int order)

Constructor for CoulombTensorGlobal.

Parameters:

order - The order of the tensor.

Method Details

addTerms

public void addTerms(double[] terms)

Accumulates onto existing terms. Assumes we add all the elements onto the respective index on existing array. Implicitly adds coulomb interaction.

Parameters:

terms - The terms to add.

resetSource

public void resetSource()

Reset the source terms.

source

protected void source(double[] T000)

Generate source terms for the Challacombe et al. recursion.

Overrides:

source in class CoulombTensorGlobal

Parameters:

T000 - Location to store the source terms.

addCoulombMultiplier

public void addCoulombMultiplier(double multiplier)

Add a multiplier to the Coulomb term.

Parameters:

multiplier - The multiplier to add.

addTermsSeparate

public void addTermsSeparate(double[] terms)

Accumulates onto existing terms.

Parameters:

terms - The terms to add.