Uses of Class
ffx.numerics.multipole.PolarizableMultipoleSIMD

Packages that use PolarizableMultipoleSIMD

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 PolarizableMultipoleSIMD in ffx.numerics.multipole

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

Modifier and Type	Method	Description
protected void	CoulombTensorGlobalSIMD.chargeIPotentialAtK(PolarizableMultipoleSIMD mI, int order)	Compute the field components due to site I charge at site K.
protected void	CoulombTensorQISIMD.chargeIPotentialAtK(PolarizableMultipoleSIMD mI, int order)	Compute the field components due to site I charge at site K.
protected abstract void	MultipoleTensorSIMD.chargeIPotentialAtK(PolarizableMultipoleSIMD mI, int order)	Compute the field components due to site I charge at site K.
protected void	CoulombTensorGlobalSIMD.chargeKPotentialAtI(PolarizableMultipoleSIMD mK, int order)	Compute the field components due to site K charge at site I.
protected void	CoulombTensorQISIMD.chargeKPotentialAtI(PolarizableMultipoleSIMD mK, int order)	Compute the field components due to site K charge at site I.
protected abstract void	MultipoleTensorSIMD.chargeKPotentialAtI(PolarizableMultipoleSIMD mK, int order)	Compute the field components due to site K charge at site I.
protected DoubleVector	GKTensorGlobalSIMD.dipoleEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Gk, DoubleVector[] Ti, DoubleVector[] Tk)	Permanent multipole energy and gradient using the GK dipole tensor.
protected DoubleVector	GKTensorQISIMD.dipoleEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Gk, DoubleVector[] Ti, DoubleVector[] Tk)	Permanent multipole energy and gradient using the GK dipole tensor.
DoubleVector	GKTensorGlobalSIMD.dipolePolarizationEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector mutualMask, DoubleVector[] Gi, DoubleVector[] Ti, DoubleVector[] Tk)	Dipole Polarization Energy and Gradient.
DoubleVector	GKTensorQISIMD.dipolePolarizationEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector mutualMask, DoubleVector[] Gi, DoubleVector[] Ti, DoubleVector[] Tk)	Dipole Polarization Energy and Gradient.
protected final void	MultipoleTensorSIMD.dipoleTorque(PolarizableMultipoleSIMD m, DoubleVector[] torque)	Compute the torque on a permanent dipole.
protected DoubleVector	GKTensorGlobalSIMD.monopoleEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Gk, DoubleVector[] Ti, DoubleVector[] Tk)	Permanent multipole energy and gradient using the GK monopole tensor.
protected DoubleVector	GKTensorQISIMD.monopoleEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Gk, DoubleVector[] Ti, DoubleVector[] Tk)	Permanent multipole energy and gradient using the GK monopole tensor.
DoubleVector	GKTensorGlobalSIMD.monopolePolarizationEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi)	Monopole Polarization Energy and Gradient.
DoubleVector	GKTensorQISIMD.monopolePolarizationEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi)	Monopole Polarization Energy and Gradient.
DoubleVector	GKEnergyGlobalSIMD.multipoleEnergy(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK)	Compute the multipole energy.
DoubleVector	GKEnergyQISIMD.multipoleEnergy(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK)	Compute the multipole energy.
DoubleVector	GKTensorGlobalSIMD.multipoleEnergy(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK)	GK Permanent multipole energy.
DoubleVector	GKTensorQISIMD.multipoleEnergy(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK)	GK Permanent multipole energy.
protected final DoubleVector	MultipoleTensorSIMD.multipoleEnergy(PolarizableMultipoleSIMD m)	Contract a multipole with the potential and its derivatives.
DoubleVector	MultipoleTensorSIMD.multipoleEnergy(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK)	Contract a multipole with the potential and its derivatives.
DoubleVector	GKEnergyGlobalSIMD.multipoleEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] gI, DoubleVector[] tI, DoubleVector[] tK)	Compute the multipole energy and gradient.
DoubleVector	GKEnergyQISIMD.multipoleEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] gI, DoubleVector[] tI, DoubleVector[] tK)	Compute the multipole energy and gradient.
DoubleVector	GKTensorGlobalSIMD.multipoleEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Gk, DoubleVector[] Ti, DoubleVector[] Tk)	GK Permanent multipole energy and gradient.
DoubleVector	GKTensorQISIMD.multipoleEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Gk, DoubleVector[] Ti, DoubleVector[] Tk)	GK Permanent multipole energy and gradient.
DoubleVector	MultipoleTensorSIMD.multipoleEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Gk, DoubleVector[] Ti, DoubleVector[] Tk)	Permanent multipole energy and gradient.
DoubleVector	GKEnergyGlobalSIMD.multipoleEnergyBornGrad(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK)	Compute the Born chain-rule term for the multipole energy.
DoubleVector	GKEnergyQISIMD.multipoleEnergyBornGrad(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK)	Compute the Born chain-rule term for the multipole energy.
DoubleVector	GKTensorGlobalSIMD.multipoleEnergyBornGrad(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK)	GK Permanent multipole Born grad.
DoubleVector	GKTensorQISIMD.multipoleEnergyBornGrad(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK)	GK Permanent multipole Born grad.
protected final void	MultipoleTensorSIMD.multipoleGradient(PolarizableMultipoleSIMD m, DoubleVector[] g)	Compute the permanent multipole gradient.
protected void	CoulombTensorGlobalSIMD.multipoleIPotentialAtK(PolarizableMultipoleSIMD mI, int order)	Compute the field components due to site I multipole at site K.
protected void	CoulombTensorQISIMD.multipoleIPotentialAtK(PolarizableMultipoleSIMD mI, int order)	Compute the field components due to site I multipole at site K.
protected abstract void	MultipoleTensorSIMD.multipoleIPotentialAtK(PolarizableMultipoleSIMD mI, int order)	Compute the field components due to site I multipole at site K.
protected void	CoulombTensorGlobalSIMD.multipoleKPotentialAtI(PolarizableMultipoleSIMD mK, int order)	Compute the field components due to site K multipole at site I.
protected void	CoulombTensorQISIMD.multipoleKPotentialAtI(PolarizableMultipoleSIMD mK, int order)	Compute the field components due to site K multipole at site I.
protected abstract void	MultipoleTensorSIMD.multipoleKPotentialAtI(PolarizableMultipoleSIMD mK, int order)	Compute the field components due to site K multipole at site I.
protected final void	MultipoleTensorSIMD.multipoleTorque(PolarizableMultipoleSIMD m, DoubleVector[] torque)	Compute the torque on a permanent multipole.
DoubleVector	GKTensorGlobalSIMD.mutualPolarizationEnergyBornGrad(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK)	GK Mutual Polarization Contribution to the Born grad.
DoubleVector	GKTensorQISIMD.mutualPolarizationEnergyBornGrad(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK)	GK Mutual Polarization Contribution to the Born grad.
DoubleVector	GKEnergyGlobalSIMD.polarizationEnergy(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK)	Compute the polarization energy.
DoubleVector	GKEnergyQISIMD.polarizationEnergy(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK)	Compute the polarization energy.
DoubleVector	GKTensorGlobalSIMD.polarizationEnergy(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK)	GK Polarization Energy.
DoubleVector	GKTensorGlobalSIMD.polarizationEnergy(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector scaleEnergy)	GK Polarization Energy.
DoubleVector	GKTensorQISIMD.polarizationEnergy(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK)	GK Polarization Energy.
DoubleVector	GKTensorQISIMD.polarizationEnergy(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector scaleEnergy)	GK Polarization Energy.
protected final DoubleVector	MultipoleTensorSIMD.polarizationEnergy(PolarizableMultipoleSIMD m)	Contract an induced dipole with the potential and its derivatives.
DoubleVector	GKEnergyGlobalSIMD.polarizationEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector mutualMask, DoubleVector[] gI, DoubleVector[] tI, DoubleVector[] tK)	Compute the polarization energy and gradient.
DoubleVector	GKEnergyQISIMD.polarizationEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector mutualMask, DoubleVector[] gI, DoubleVector[] tI, DoubleVector[] tK)	Compute the polarization energy and gradient.
DoubleVector	GKTensorGlobalSIMD.polarizationEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector inductionMask, DoubleVector energyMask, DoubleVector mutualMask, DoubleVector[] Gi, DoubleVector[] Ti, DoubleVector[] Tk)	Polarization Energy and Gradient.
DoubleVector	GKTensorQISIMD.polarizationEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector inductionMask, DoubleVector energyMask, DoubleVector mutualMask, DoubleVector[] Gi, DoubleVector[] Ti, DoubleVector[] Tk)	Polarization Energy and Gradient.
DoubleVector	MultipoleTensorSIMD.polarizationEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector inductionMask, DoubleVector energyMask, DoubleVector mutualMask, DoubleVector[] Gi, DoubleVector[] Ti, DoubleVector[] Tk)	Polarization Energy and Gradient.
DoubleVector	GKTensorGlobalSIMD.polarizationEnergyBorn(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK)	GK Polarization Energy.
DoubleVector	GKTensorQISIMD.polarizationEnergyBorn(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK)	GK Polarization Energy.
DoubleVector	GKEnergyGlobalSIMD.polarizationEnergyBornGrad(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, boolean mutual)	Compute the Born chain-rule term for the polarization energy.
DoubleVector	GKEnergyQISIMD.polarizationEnergyBornGrad(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, boolean mutual)	Compute the Born chain-rule term for the polarization energy.
DoubleVector	GKTensorGlobalSIMD.polarizationEnergyBornGrad(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK)	GK Direct Polarization Born grad.
DoubleVector	GKTensorQISIMD.polarizationEnergyBornGrad(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK)	GK Direct Polarization Born grad.
protected final DoubleVector	MultipoleTensorSIMD.polarizationEnergyS(PolarizableMultipoleSIMD m)	Contract an induced dipole with the potential and its derivatives.
protected DoubleVector	GKTensorGlobalSIMD.quadrupoleEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Gk, DoubleVector[] Ti, DoubleVector[] Tk)	Permanent multipole energy and gradient using the GK quadrupole tensor.
protected DoubleVector	GKTensorQISIMD.quadrupoleEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Gk, DoubleVector[] Ti, DoubleVector[] Tk)	Permanent multipole energy and gradient using the GK quadrupole tensor.
protected void	CoulombTensorGlobalSIMD.quadrupoleIPotentialAtK(PolarizableMultipoleSIMD mI, int order)	Compute the field components due to site I quadrupole at site K.
protected void	CoulombTensorQISIMD.quadrupoleIPotentialAtK(PolarizableMultipoleSIMD mI, int order)	Compute the field components due to site I quadrupole at site K.
protected abstract void	MultipoleTensorSIMD.quadrupoleIPotentialAtK(PolarizableMultipoleSIMD mI, int order)	Compute the field components due to site I quadrupole at site K.
protected void	CoulombTensorGlobalSIMD.quadrupoleKPotentialAtI(PolarizableMultipoleSIMD mK, int order)	Compute the field components due to site K quadrupole at site I.
protected void	CoulombTensorQISIMD.quadrupoleKPotentialAtI(PolarizableMultipoleSIMD mK, int order)	Compute the field components due to site K quadrupole at site I.
protected abstract void	MultipoleTensorSIMD.quadrupoleKPotentialAtI(PolarizableMultipoleSIMD mK, int order)	Compute the field components due to site K quadrupole at site I.
DoubleVector	GKTensorGlobalSIMD.quadrupolePolarizationEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Ti, DoubleVector[] Tk)	Quadrupole Polarization Energy and Gradient.
DoubleVector	GKTensorQISIMD.quadrupolePolarizationEnergyAndGradient(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Ti, DoubleVector[] Tk)	Quadrupole Polarization Energy and Gradient.
protected final void	MultipoleTensorSIMD.quadrupoleTorque(PolarizableMultipoleSIMD m, DoubleVector[] torque)	Compute the torque on a permanent quadrupole.
void	QIFrameSIMD.rotateInducedDipoles(PolarizableMultipoleSIMD m)	Rotate the induced dipoles components.
void	QIFrameSIMD.rotatePermanentMultipole(PolarizableMultipoleSIMD m)	Rotate the permanent multipole.
void	QIFrameSIMD.rotatePolarizableMultipole(PolarizableMultipoleSIMD m)	Rotate the permanent multipole and induced dipole.
void	QIFrameSIMD.setAndRotate(DoubleVector[] r, PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK)	Update the QIFrame rotation matrix and rotate the multipoles.
void	QIFrameSIMD.setAndRotate(DoubleVector dx, DoubleVector dy, DoubleVector dz, PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK)	Update the QIFrame rotation matrix and rotate the multipoles.