AMOEBA Polarization Electrostatics

void	tinker::epolarData (RcOp)
void	tinker::epolar (int vers)
void	tinker::epolarEwaldRecipSelf (int vers)
void	tinker::epolar0DotProd (const real(*uind)[3], const real(*udirp)[3])
void	tinker::dfield (real(*field)[3], real(*fieldp)[3])
void	tinker::dfieldNonEwald (real(*field)[3], real(*fieldp)[3])
void	tinker::dfieldEwald (real(*field)[3], real(*fieldp)[3])
void	tinker::dfieldEwaldRecipSelfP1 (real(*field)[3])
void	tinker::ufield (const real(*uind)[3], const real(*uinp)[3], real(*field)[3], real(*fieldp)[3])
void	tinker::ufieldNonEwald (const real(*uind)[3], const real(*uinp)[3], real(*field)[3], real(*fieldp)[3])
void	tinker::ufieldEwald (const real(*uind)[3], const real(*uinp)[3], real(*field)[3], real(*fieldp)[3])
void	tinker::diagPrecond (const real(*rsd)[3], const real(*rsdp)[3], real(*zrsd)[3], real(*zrsdp)[3])
void	tinker::sparsePrecondBuild ()
void	tinker::sparsePrecondApply (const real(*rsd)[3], const real(*rsdp)[3], real(*zrsd)[3], real(*zrsdp)[3])
void	tinker::ulspredSave (const real(*uind)[3], const real(*uinp)[3])
void	tinker::ulspredSum (real(*uind)[3], real(*uinp)[3])
void	tinker::inducePrint (const real(*ud)[3])
void	tinker::induce (real(*uind)[3], real(*uinp)[3])

Detailed Description

Function Documentation

dfield()

void tinker::dfield	(	real(*)	field[3],
		real(*)	fieldp[3]
	)

dfieldEwald()

void tinker::dfieldEwald	(	real(*)	field[3],
		real(*)	fieldp[3]
	)

dfieldEwaldRecipSelfP1()

void tinker::dfieldEwaldRecipSelfP1

(

real(*)

field[3]

)

dfieldNonEwald()

void tinker::dfieldNonEwald	(	real(*)	field[3],
		real(*)	fieldp[3]
	)

diagPrecond()

void tinker::diagPrecond	(	const real(*)	rsd[3],
		const real(*)	rsdp[3],
		real(*)	zrsd[3],
		real(*)	zrsdp[3]
	)

epolar()

void tinker::epolar

(

int

vers

)

epolar0DotProd()

void tinker::epolar0DotProd	(	const real(*)	uind[3],
		const real(*)	udirp[3]
	)

epolarData()

void tinker::epolarData

(

RcOp

)

epolarEwaldRecipSelf()

void tinker::epolarEwaldRecipSelf

(

int

vers

)

induce()

void tinker::induce	(	real(*)	uind[3],
		real(*)	uinp[3]
	)

inducePrint()

void tinker::inducePrint

(

const real(*)

ud[3]

)

sparsePrecondApply()

void tinker::sparsePrecondApply	(	const real(*)	rsd[3],
		const real(*)	rsdp[3],
		real(*)	zrsd[3],
		real(*)	zrsdp[3]
	)

sparsePrecondBuild()

void tinker::sparsePrecondBuild

(

)

ufield()

void tinker::ufield	(	const real(*)	uind[3],
		const real(*)	uinp[3],
		real(*)	field[3],
		real(*)	fieldp[3]
	)

ufieldEwald()

void tinker::ufieldEwald	(	const real(*)	uind[3],
		const real(*)	uinp[3],
		real(*)	field[3],
		real(*)	fieldp[3]
	)

ufieldNonEwald()

void tinker::ufieldNonEwald	(	const real(*)	uind[3],
		const real(*)	uinp[3],
		real(*)	field[3],
		real(*)	fieldp[3]
	)

ulspredSave()

void tinker::ulspredSave	(	const real(*)	uind[3],
		const real(*)	uinp[3]
	)

ulspredSum()

void tinker::ulspredSum	(	real(*)	uind[3],
		real(*)	uinp[3]
	)