Uses of Class
ffx.numerics.multipole.PolarizableMultipole

Packages that use PolarizableMultipole

Package	Description
ffx.numerics.multipole	The Multipole package computes derivatives of 1/|r| via recursion to arbitrary order using Cartesian multipoles in either a global frame or a quasi-internal frame.

Uses of PolarizableMultipole in ffx.numerics.multipole

Methods in ffx.numerics.multipole with parameters of type PolarizableMultipole

Modifier and Type	Method	Description
protected void	CoulombTensorGlobal.chargeIPotentialAtK(PolarizableMultipole mI, int order)	Compute the field components due to charge I at site K.
protected void	CoulombTensorQI.chargeIPotentialAtK(PolarizableMultipole mI, int order)	Compute the field components due to charge I at site K.
protected abstract void	MultipoleTensor.chargeIPotentialAtK(PolarizableMultipole mI, int order)	Compute the field components due to charge I at site K.
protected void	CoulombTensorGlobal.chargeKPotentialAtI(PolarizableMultipole mK, int order)	Compute the field components due to multipole K at site I.
protected void	CoulombTensorQI.chargeKPotentialAtI(PolarizableMultipole mK, int order)	Compute the field components due to multipole K at site I.
protected abstract void	MultipoleTensor.chargeKPotentialAtI(PolarizableMultipole mK, int order)	Compute the field components due to multipole K at site I.
protected void	MultipoleTensor.codePotentialMultipoleI(PolarizableMultipole mI, double[] T, int l, int m, int n, StringBuilder sb)	Collect the potential its partial derivatives at K due to multipole moments at the origin.
protected void	MultipoleTensor.codePotentialMultipoleISIMD(PolarizableMultipole mI, double[] T, int l, int m, int n, StringBuilder sb)	Collect the potential its partial derivatives at K due to multipole moments at the origin using SIMD instructions.
protected void	MultipoleTensor.codePotentialMultipoleK(PolarizableMultipole mK, double[] T, int l, int m, int n, StringBuilder sb)	Collect the potential its partial derivatives at the origin due to multipole moments at site K.
protected void	MultipoleTensor.codePotentialMultipoleKSIMD(PolarizableMultipole mK, double[] T, int l, int m, int n, StringBuilder sb)	Collect the potential its partial derivatives at the origin due to multipole moments at site K using SIMD instructions.
protected double	MultipoleTensor.contractMultipoleI(PolarizableMultipole mI, double[] T, int l, int m, int n)	Contract multipole moments with their respective electrostatic potential derivatives.
double	AmoebaPlusDampTensorGlobal.coreInteraction(PolarizableMultipole mI, PolarizableMultipole mK)	Terms 1, 2, 3 in Eq. 5 of AMOEBA+ paper.
double	AmoebaPlusDampTensorGlobal.coreInteractionAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double[] Gi, double[] Gk)	Compute the core interaction and gradient between two sites.
protected double	GKTensorGlobal.dipoleEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double[] Gi, double[] Gk, double[] Ti, double[] Tk)	Permanent multipole energy and gradient using the GK dipole tensor.
protected double	GKTensorQI.dipoleEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double[] Gi, double[] Gk, double[] Ti, double[] Tk)	Permanent multipole energy and gradient using the GK dipole tensor.
double	GKTensorGlobal.dipolePolarizationEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double mutualMask, double[] Gi, double[] Ti, double[] Tk)	Dipole Polarization Energy and Gradient.
double	GKTensorQI.dipolePolarizationEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double mutualMask, double[] Gi, double[] Ti, double[] Tk)	Dipole Polarization Energy and Gradient.
protected final void	MultipoleTensor.dipoleTorque(PolarizableMultipole m, double[] torque)	Compute the torque on a permanent dipole.
protected double	GKTensorGlobal.monopoleEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double[] Gi, double[] Gk, double[] Ti, double[] Tk)	Permanent multipole energy and gradient using the GK monopole tensor.
protected double	GKTensorQI.monopoleEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double[] Gi, double[] Gk, double[] Ti, double[] Tk)	Permanent multipole energy and gradient using the GK monopole tensor.
double	GKTensorGlobal.monopolePolarizationEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double[] Gi)	Monopole Polarization Energy and Gradient.
double	GKTensorQI.monopolePolarizationEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double[] Gi)	Monopole Polarization Energy and Gradient.
double	GKEnergyGlobal.multipoleEnergy(PolarizableMultipole mI, PolarizableMultipole mK)	Compute the multipole energy.
double	GKEnergyQI.multipoleEnergy(PolarizableMultipole mI, PolarizableMultipole mK)	Compute the multipole energy.
double	GKTensorGlobal.multipoleEnergy(PolarizableMultipole mI, PolarizableMultipole mK)	GK Permanent multipole energy.
double	GKTensorQI.multipoleEnergy(PolarizableMultipole mI, PolarizableMultipole mK)	GK Permanent multipole energy.
protected final double	MultipoleTensor.multipoleEnergy(PolarizableMultipole m)	Contract a multipole with the potential and its derivatives.
double	MultipoleTensor.multipoleEnergy(PolarizableMultipole mI, PolarizableMultipole mK)	Permanent multipole energy.
double	GKEnergyGlobal.multipoleEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double[] gradI, double[] torqueI, double[] torqueK)	Compute the multipole energy and gradient.
double	GKEnergyQI.multipoleEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double[] gradI, double[] torqueI, double[] torqueK)	Compute the multipole energy and gradient.
double	GKTensorGlobal.multipoleEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double[] Gi, double[] Gk, double[] Ti, double[] Tk)	GK Permanent multipole energy and gradient.
double	GKTensorQI.multipoleEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double[] Gi, double[] Gk, double[] Ti, double[] Tk)	GK Permanent multipole energy and gradient.
double	MultipoleTensor.multipoleEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double[] Gi, double[] Gk, double[] Ti, double[] Tk)	Permanent multipole energy and gradient.
double	GKEnergyGlobal.multipoleEnergyBornGrad(PolarizableMultipole mI, PolarizableMultipole mK)	Compute the Born chain-rule term for the multipole energy.
double	GKEnergyQI.multipoleEnergyBornGrad(PolarizableMultipole mI, PolarizableMultipole mK)	Compute the Born chain-rule term for the multipole energy.
double	GKTensorGlobal.multipoleEnergyBornGrad(PolarizableMultipole mI, PolarizableMultipole mK)	GK Permanent multipole Born grad.
double	GKTensorQI.multipoleEnergyBornGrad(PolarizableMultipole mI, PolarizableMultipole mK)	GK Permanent multipole Born grad.
protected final void	MultipoleTensor.multipoleGradient(PolarizableMultipole m, double[] g)	Compute the permanent multipole gradient.
protected void	CoulombTensorGlobal.multipoleIPotentialAtK(PolarizableMultipole mI, int order)	Compute the field components due to multipole I at site K.
protected void	CoulombTensorQI.multipoleIPotentialAtK(PolarizableMultipole mI, int order)	Compute the field components due to multipole I at site K.
protected abstract void	MultipoleTensor.multipoleIPotentialAtK(PolarizableMultipole mI, int order)	Compute the field components due to multipole I at site K.
protected void	CoulombTensorGlobal.multipoleKPotentialAtI(PolarizableMultipole mK, int order)	Compute the field components due to multipole K at site I.
protected void	CoulombTensorQI.multipoleKPotentialAtI(PolarizableMultipole mK, int order)	Compute the field components due to multipole K at site I.
protected abstract void	MultipoleTensor.multipoleKPotentialAtI(PolarizableMultipole mK, int order)	Compute the field components due to multipole K at site I.
protected final void	MultipoleTensor.multipoleTorque(PolarizableMultipole m, double[] torque)	Compute the torque on a permanent multipole.
double	GKTensorGlobal.mutualPolarizationEnergyBornGrad(PolarizableMultipole mI, PolarizableMultipole mK)	GK Mutual Polarization Contribution to the Born grad.
double	GKTensorQI.mutualPolarizationEnergyBornGrad(PolarizableMultipole mI, PolarizableMultipole mK)	GK Mutual Polarization Contribution to the Born grad.
double	GKEnergyGlobal.polarizationEnergy(PolarizableMultipole mI, PolarizableMultipole mK)	Compute the polarization energy.
double	GKEnergyQI.polarizationEnergy(PolarizableMultipole mI, PolarizableMultipole mK)	Compute the polarization energy.
double	GKTensorGlobal.polarizationEnergy(PolarizableMultipole mI, PolarizableMultipole mK)	GK Polarization Energy.
double	GKTensorGlobal.polarizationEnergy(PolarizableMultipole mI, PolarizableMultipole mK, DoubleVector scaleEnergy)	GK Polarization Energy.
double	GKTensorQI.polarizationEnergy(PolarizableMultipole mI, PolarizableMultipole mK)	GK Polarization Energy.
double	GKTensorQI.polarizationEnergy(PolarizableMultipole mI, PolarizableMultipole mK, double scaleEnergy)	GK Polarization Energy.
protected final double	MultipoleTensor.polarizationEnergy(PolarizableMultipole m)	Contract an induced dipole with the potential and its derivatives.
double	MultipoleTensor.polarizationEnergy(PolarizableMultipole mI, PolarizableMultipole mK, double scaleEnergy)	Polarization Energy.
double	GKEnergyGlobal.polarizationEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double mutualMask, double[] gradI, double[] torqueI, double[] torqueK)	Compute the polarization energy and gradient.
double	GKEnergyQI.polarizationEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double mutualMask, double[] gradI, double[] torqueI, double[] torqueK)	Compute the polarization energy and gradient.
double	GKTensorGlobal.polarizationEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double inductionMask, double energyMask, double mutualMask, double[] Gi, double[] Ti, double[] Tk)	Polarization Energy and Gradient.
double	GKTensorQI.polarizationEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double inductionMask, double energyMask, double mutualMask, double[] Gi, double[] Ti, double[] Tk)	Polarization Energy and Gradient.
double	MultipoleTensor.polarizationEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double inductionMask, double energyMask, double mutualMask, double[] Gi, double[] Ti, double[] Tk)	Polarization Energy and Gradient.
double	GKTensorGlobal.polarizationEnergyBorn(PolarizableMultipole mI, PolarizableMultipole mK)	GK Polarization Energy.
double	GKTensorQI.polarizationEnergyBorn(PolarizableMultipole mI, PolarizableMultipole mK)	GK Polarization Energy.
double	GKEnergyGlobal.polarizationEnergyBornGrad(PolarizableMultipole mI, PolarizableMultipole mK, boolean mutual)	Compute the Born chain-rule term for the polarization energy.
double	GKEnergyQI.polarizationEnergyBornGrad(PolarizableMultipole mI, PolarizableMultipole mK, boolean mutual)	Compute the Born chain-rule term for the polarization energy.
double	GKTensorGlobal.polarizationEnergyBornGrad(PolarizableMultipole mI, PolarizableMultipole mK)	GK Direct Polarization Born grad.
double	GKTensorQI.polarizationEnergyBornGrad(PolarizableMultipole mI, PolarizableMultipole mK)	GK Direct Polarization Born grad.
protected final double	MultipoleTensor.polarizationEnergyS(PolarizableMultipole m)	Contract an induced dipole with the potential and its derivatives.
protected final void	MultipoleTensor.potentialMultipoleI(PolarizableMultipole mI, double[] T, int l, int m, int n)	Collect the field at R due to Q multipole moments at the origin (site I).
protected double	GKTensorGlobal.quadrupoleEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double[] Gi, double[] Gk, double[] Ti, double[] Tk)	Permanent multipole energy and gradient using the GK quadrupole tensor.
protected double	GKTensorQI.quadrupoleEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double[] Gi, double[] Gk, double[] Ti, double[] Tk)	Permanent multipole energy and gradient using the GK quadrupole tensor.
protected void	CoulombTensorGlobal.quadrupoleIPotentialAtK(PolarizableMultipole mI, int order)	Compute the field components due to quadrupole I at site K.
protected void	CoulombTensorQI.quadrupoleIPotentialAtK(PolarizableMultipole mI, int order)	Compute the field components due to quadrupole I at site K.
protected abstract void	MultipoleTensor.quadrupoleIPotentialAtK(PolarizableMultipole mI, int order)	Compute the field components due to quadrupole I at site K.
protected void	CoulombTensorGlobal.quadrupoleKPotentialAtI(PolarizableMultipole mK, int order)	Compute the field components due to multipole K at site I.
protected void	CoulombTensorQI.quadrupoleKPotentialAtI(PolarizableMultipole mK, int order)	Compute the field components due to multipole K at site I.
protected abstract void	MultipoleTensor.quadrupoleKPotentialAtI(PolarizableMultipole mK, int order)	Compute the field components due to multipole K at site I.
double	GKTensorGlobal.quadrupolePolarizationEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double[] Gi, double[] Ti, double[] Tk)	Quadrupole Polarization Energy and Gradient.
double	GKTensorQI.quadrupolePolarizationEnergyAndGradient(PolarizableMultipole mI, PolarizableMultipole mK, double[] Gi, double[] Ti, double[] Tk)	Quadrupole Polarization Energy and Gradient.
protected final void	MultipoleTensor.quadrupoleTorque(PolarizableMultipole m, double[] torque)	Compute the torque on a permanent quadrupole.
void	QIFrame.rotateInducedDipoles(PolarizableMultipole m)	Rotate the induced dipoles components.
void	QIFrame.rotatePermanentMultipole(PolarizableMultipole m)	Rotate the permanent multipole.
void	QIFrame.rotatePolarizableMultipole(PolarizableMultipole m)	Rotate the permanent multipole and induced dipole.
static double	GKSource.selfEnergy(PolarizableMultipole polarizableMultipole, double ai, double Eh, double Es)	Compute the self-energy of a polarizable multipole.
void	QIFrame.setAndRotate(double[] r, PolarizableMultipole mI, PolarizableMultipole mK)	Update the QIFrame rotation matrix and rotate the multipoles.
void	QIFrame.setAndRotate(double dx, double dy, double dz, PolarizableMultipole mI, PolarizableMultipole mK)	Update the QIFrame rotation matrix and rotate the multipoles.
double	MultipoleTensor.totalEnergy(PolarizableMultipole mI, PolarizableMultipole mK, double scaleEnergy, double[] energyComponents)	Permanent Multipole + Polarization Energy.