AMOEBA Multipole Electrostatics

Classes
struct	tinker::PairMPoleGrad
	Components of the pairwise multipole electrostatic gradient between atoms i and k, where i is less than k. More...

Functions
template<bool do_e, bool do_g, class ETYP >
__device__ void	tinker::pair_mpole (real r2, real xr, real yr, real zr, real mscale, real ci, real dix, real diy, real diz, real qixx, real qixy, real qixz, real qiyy, real qiyz, real qizz, real ck, real dkx, real dky, real dkz, real qkxx, real qkxy, real qkxz, real qkyy, real qkyz, real qkzz, real f, real aewald, real &__restrict__ e, PairMPoleGrad &__restrict__ pgrad)
	OpenACC pairwise multipole electrostatic energy. More...
void	tinker::empoleData (RcOp)
void	tinker::empole (int vers)
void	tinker::empoleEwaldRecip (int vers)
void	tinker::torque (int vers, grad_prec *dx, grad_prec *dy, grad_prec *dz)
void	tinker::mpoleInit (int vers)

Detailed Description

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Class Documentation

tinker::PairMPoleGrad

struct tinker::PairMPoleGrad

Components of the pairwise multipole electrostatic gradient between atoms i and k, where i is less than k.

Public Attributes
real	ttmi [3]
	x, y, and z torques on atom i. More...
real	ttmk [3]
	x, y, and z torques on atom k. More...
real	frcx
	Incomplete x, y, or z gradients of atom i. More...
real	frcy
	Incomplete x, y, or z gradients of atom i. More...
real	frcz
	Incomplete x, y, or z gradients of atom i. More...

Member Data Documentation

frcx

real tinker::PairMPoleGrad::frcx

Incomplete x, y, or z gradients of atom i.

frcy

real tinker::PairMPoleGrad::frcy

Incomplete x, y, or z gradients of atom i.

frcz

real tinker::PairMPoleGrad::frcz

Incomplete x, y, or z gradients of atom i.

ttmi

real tinker::PairMPoleGrad::ttmi[3]

x, y, and z torques on atom i.

ttmk

real tinker::PairMPoleGrad::ttmk[3]

x, y, and z torques on atom k.

Function Documentation

empole()

void tinker::empole

(

int

vers

)

empoleData()

void tinker::empoleData

(

RcOp

)

empoleEwaldRecip()

void tinker::empoleEwaldRecip

(

int

vers

)

mpoleInit()

void tinker::mpoleInit

(

int

vers

)

pair_mpole()

template<bool do_e, bool do_g, class ETYP >

__device__ void tinker::pair_mpole	(	real	r2,
		real	xr,
		real	yr,
		real	zr,
		real	mscale,
		real	ci,
		real	dix,
		real	diy,
		real	diz,
		real	qixx,
		real	qixy,
		real	qixz,
		real	qiyy,
		real	qiyz,
		real	qizz,
		real	ck,
		real	dkx,
		real	dky,
		real	dkz,
		real	qkxx,
		real	qkxy,
		real	qkxz,
		real	qkyy,
		real	qkyz,
		real	qkzz,
		real	f,
		real	aewald,
		real &__restrict__	e,
		PairMPoleGrad &__restrict__	pgrad
	)

OpenACC pairwise multipole electrostatic energy.

Template Parameters

USE	Version of the energy routine.

See also

calc

Template Parameters

ETYP	Type of the interaction.

Parameters

[in]	r2,xr,yr,zr
[in]	f
[in]	mscale
[in]	aewald
[in]	ci,dix,diy,diz
[in]	qixx,qixy,qixz,qiyy,qiyz,qizz
[in]	ck,dkx,dky,dkz
[in]	qkxx,qkxy,qkxz,qkyy,qkyz,qkzz
[out]	e
[out]	pgrad

See also

PairMPoleGrad

torque()

void tinker::torque	(	int	vers,
		grad_prec *	dx,
		grad_prec *	dy,
		grad_prec *	dz
	)