sVpmg Struct Reference
[Vpmg class]

Contains public data members for Vpmg class/module. More...

#include <vpmg.h>

Collaboration diagram for sVpmg:

[legend]

Data Fields
Vmem *	vmem
Vpmgp *	pmgp
Vpbe *	pbe
double *	epsx
double *	epsy
double *	epsz
double *	kappa
double *	charge
int *	iparm
double *	rparm
int *	iwork
double *	rwork
double *	a1cf
double *	a2cf
double *	a3cf
double *	ccf
double *	fcf
double *	tcf
double *	u
double *	xf
double *	yf
double *	zf
double *	gxcf
double *	gycf
double *	gzcf
double *	pvec
double	extDiEnergy
double	extQmEnergy
double	extQfEnergy
double	extNpEnergy
Vsurf_Meth	surfMeth
double	splineWin
Vchrg_Meth	chargeMeth
int	filled
int	useDielXMap
Vgrid *	dielXMap
int	useDielYMap
Vgrid *	dielYMap
int	useDielZMap
Vgrid *	dielZMap
int	useKappaMap
Vgrid *	kappaMap
int	useChargeMap
Vgrid *	chargeMap

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Detailed Description

Contains public data members for Vpmg class/module.

Author:

Nathan Baker

Many of the routines and macros are borrowed from the main.c driver (written by Mike Holst) provided with the PMG code.

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Field Documentation

double* sVpmg::a1cf

Operator coefficient values (a11) -- this array can be overwritten

double* sVpmg::a2cf

Operator coefficient values (a22) -- this array can be overwritten

double* sVpmg::a3cf

Operator coefficient values (a33) -- this array can be overwritten

double* sVpmg::ccf

Helmholtz term -- this array can be overwritten

double* sVpmg::charge

Charge map

Vgrid* sVpmg::chargeMap

External charge distribution map

Vchrg_Meth sVpmg::chargeMeth

Charge discretization method

Vgrid* sVpmg::dielXMap

External x-shifted dielectric map

Vgrid* sVpmg::dielYMap

External y-shifted dielectric map

Vgrid* sVpmg::dielZMap

External z-shifted dielectric map

double* sVpmg::epsx

X-shifted dielectric map

double* sVpmg::epsy

Y-shifted dielectric map

double* sVpmg::epsz

Y-shifted dielectric map

double sVpmg::extDiEnergy

Stores contributions to the dielectric energy from regions outside the problem domain

double sVpmg::extNpEnergy

Stores contributions to the apolar energy from regions outside the problem domain

double sVpmg::extQfEnergy

Stores contributions to the fixed charge energy from regions outside the problem domain

double sVpmg::extQmEnergy

Stores contributions to the mobile ion energy from regions outside the problem domain

double* sVpmg::fcf

Right-hand side -- this array can be overwritten

int sVpmg::filled

Indicates whether Vpmg_fillco has been called

double* sVpmg::gxcf

Boundary conditions for x faces

double* sVpmg::gycf

Boundary conditions for y faces

double* sVpmg::gzcf

Boundary conditions for z faces

int* sVpmg::iparm

Passing int parameters to FORTRAN

int* sVpmg::iwork

Work array

double* sVpmg::kappa

Ion accessibility map (0 <= kappa(x) <= 1)

Vgrid* sVpmg::kappaMap

External kappa map

Vpbe* sVpmg::pbe

Information about the PBE system

Vpmgp* sVpmg::pmgp

Parameters

double* sVpmg::pvec

Partition mask array

double* sVpmg::rparm

Passing real parameters to FORTRAN

double* sVpmg::rwork

Work array

double sVpmg::splineWin

Spline window parm for surf defs

Vsurf_Meth sVpmg::surfMeth

Surface definition method

double* sVpmg::tcf

True solution

double* sVpmg::u

Solution

int sVpmg::useChargeMap

Indicates whether Vpmg_fillco was called with an external charge distribution map

int sVpmg::useDielXMap

Indicates whether Vpmg_fillco was called with an external x-shifted dielectric map

int sVpmg::useDielYMap

Indicates whether Vpmg_fillco was called with an external y-shifted dielectric map

int sVpmg::useDielZMap

Indicates whether Vpmg_fillco was called with an external z-shifted dielectric map

int sVpmg::useKappaMap

Indicates whether Vpmg_fillco was called with an external kappa map

Vmem* sVpmg::vmem

Memory management object for this class

double* sVpmg::xf

Mesh point x coordinates

double* sVpmg::yf

Mesh point y coordinates

double* sVpmg::zf

Mesh point z coordinates

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The documentation for this struct was generated from the following file:

• vpmg.h

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