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

#include </builddir/build/BUILD/apbs-3.0.0/src/mg/vpmg.h>

Data Fields
Vmem *	vmem

Vpmgp *	pmgp

Vpbe *	pbe

double *	epsx

double *	epsy

double *	epsz

double *	kappa

double *	pot

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

Vchrg_Src	chargeSrc

int	filled

int	useDielXMap

Vgrid *	dielXMap

int	useDielYMap

Vgrid *	dielYMap

int	useDielZMap

Vgrid *	dielZMap

int	useKappaMap

Vgrid *	kappaMap

int	usePotMap

Vgrid *	potMap

int	useChargeMap

Vgrid *	chargeMap

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.

Definition at line 116 of file vpmg.h.

Field Documentation

◆ a1cf

double* a1cf

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

Definition at line 138 of file vpmg.h.

◆ a2cf

double* a2cf

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

Definition at line 140 of file vpmg.h.

◆ a3cf

double* a3cf

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

Definition at line 142 of file vpmg.h.

◆ ccf

double* ccf

Helmholtz term – this array can be overwritten

Definition at line 144 of file vpmg.h.

◆ charge

double* charge

Charge map

Definition at line 132 of file vpmg.h.

◆ chargeMap

Vgrid* chargeMap

External charge distribution map

Definition at line 188 of file vpmg.h.

◆ chargeMeth

Vchrg_Meth chargeMeth

Charge discretization method

Definition at line 165 of file vpmg.h.

◆ chargeSrc

Vchrg_Src chargeSrc

Charge source

Definition at line 166 of file vpmg.h.

◆ dielXMap

Vgrid* dielXMap

External x-shifted dielectric map

Definition at line 172 of file vpmg.h.

◆ dielYMap

Vgrid* dielYMap

External y-shifted dielectric map

Definition at line 175 of file vpmg.h.

◆ dielZMap

Vgrid* dielZMap

External z-shifted dielectric map

Definition at line 178 of file vpmg.h.

◆ epsx

double* epsx

X-shifted dielectric map

Definition at line 127 of file vpmg.h.

◆ epsy

double* epsy

Y-shifted dielectric map

Definition at line 128 of file vpmg.h.

◆ epsz

double* epsz

Y-shifted dielectric map

Definition at line 129 of file vpmg.h.

◆ extDiEnergy

double extDiEnergy

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

Definition at line 155 of file vpmg.h.

◆ extNpEnergy

double extNpEnergy

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

Definition at line 161 of file vpmg.h.

◆ extQfEnergy

double extQfEnergy

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

Definition at line 159 of file vpmg.h.

◆ extQmEnergy

double extQmEnergy

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

Definition at line 157 of file vpmg.h.

◆ fcf

double* fcf

Right-hand side – this array can be overwritten

Definition at line 145 of file vpmg.h.

◆ filled

int filled

Indicates whether Vpmg_fillco has been called

Definition at line 168 of file vpmg.h.

◆ gxcf

double* gxcf

Boundary conditions for x faces

Definition at line 151 of file vpmg.h.

◆ gycf

double* gycf

Boundary conditions for y faces

Definition at line 152 of file vpmg.h.

◆ gzcf

double* gzcf

Boundary conditions for z faces

Definition at line 153 of file vpmg.h.

◆ iparm

int* iparm

Passing int parameters to FORTRAN

Definition at line 134 of file vpmg.h.

◆ iwork

int* iwork

Work array

Definition at line 136 of file vpmg.h.

◆ kappa

double* kappa

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

Definition at line 130 of file vpmg.h.

◆ kappaMap

Vgrid* kappaMap

External kappa map

Definition at line 181 of file vpmg.h.

◆ pbe

Vpbe* pbe

Information about the PBE system

Definition at line 120 of file vpmg.h.

◆ pmgp

Vpmgp* pmgp

Parameters

Definition at line 119 of file vpmg.h.

◆ pot

double* pot

Potential map

Definition at line 131 of file vpmg.h.

◆ potMap

Vgrid* potMap

External potential map

Definition at line 184 of file vpmg.h.

◆ pvec

double* pvec

Partition mask array

Definition at line 154 of file vpmg.h.

◆ rparm

double* rparm

Passing real parameters to FORTRAN

Definition at line 135 of file vpmg.h.

◆ rwork

double* rwork

Work array

Definition at line 137 of file vpmg.h.

◆ splineWin

double splineWin

Spline window parm for surf defs

Definition at line 164 of file vpmg.h.

◆ surfMeth

Vsurf_Meth surfMeth

Surface definition method

Definition at line 163 of file vpmg.h.

◆ tcf

double* tcf

True solution

Definition at line 146 of file vpmg.h.

◆ u

double* u

Solution

Definition at line 147 of file vpmg.h.

◆ useChargeMap

int useChargeMap

Indicates whether Vpmg_fillco was called with an external charge distribution map

Definition at line 186 of file vpmg.h.

◆ useDielXMap

int useDielXMap

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

Definition at line 170 of file vpmg.h.

◆ useDielYMap

int useDielYMap

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

Definition at line 173 of file vpmg.h.

◆ useDielZMap

int useDielZMap

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

Definition at line 176 of file vpmg.h.

◆ useKappaMap

int useKappaMap

Indicates whether Vpmg_fillco was called with an external kappa map

Definition at line 179 of file vpmg.h.

◆ usePotMap

int usePotMap

Indicates whether Vpmg_fillco was called with an external potential map

Definition at line 182 of file vpmg.h.

◆ vmem

Vmem* vmem

Memory management object for this class

Definition at line 118 of file vpmg.h.

◆ xf

double* xf

Mesh point x coordinates

Definition at line 148 of file vpmg.h.

◆ yf

double* yf

Mesh point y coordinates

Definition at line 149 of file vpmg.h.

◆ zf

double* zf

Mesh point z coordinates

Definition at line 150 of file vpmg.h.

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

src/mg/vpmg.h

Data Fields