APBS  1.4.1
sVpmg Struct Reference

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

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

Data Fields

Vmem * vmem
 
Vpmgppmgp
 
Vpbepbe
 
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
 
VgriddielXMap
 
int useDielYMap
 
VgriddielYMap
 
int useDielZMap
 
VgriddielZMap
 
int useKappaMap
 
VgridkappaMap
 
int usePotMap
 
VgridpotMap
 
int useChargeMap
 
VgridchargeMap
 

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

double* a1cf

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

Definition at line 138 of file vpmg.h.

double* a2cf

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

Definition at line 140 of file vpmg.h.

double* a3cf

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

Definition at line 142 of file vpmg.h.

double* ccf

Helmholtz term – this array can be overwritten

Definition at line 144 of file vpmg.h.

double* charge

Charge map

Definition at line 132 of file vpmg.h.

Vgrid* chargeMap

External charge distribution map

Definition at line 188 of file vpmg.h.

Vchrg_Meth chargeMeth

Charge discretization method

Definition at line 165 of file vpmg.h.

Vchrg_Src chargeSrc

Charge source

Definition at line 166 of file vpmg.h.

Vgrid* dielXMap

External x-shifted dielectric map

Definition at line 172 of file vpmg.h.

Vgrid* dielYMap

External y-shifted dielectric map

Definition at line 175 of file vpmg.h.

Vgrid* dielZMap

External z-shifted dielectric map

Definition at line 178 of file vpmg.h.

double* epsx

X-shifted dielectric map

Definition at line 127 of file vpmg.h.

double* epsy

Y-shifted dielectric map

Definition at line 128 of file vpmg.h.

double* epsz

Y-shifted dielectric map

Definition at line 129 of file vpmg.h.

double extDiEnergy

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

Definition at line 155 of file vpmg.h.

double extNpEnergy

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

Definition at line 161 of file vpmg.h.

double extQfEnergy

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

Definition at line 159 of file vpmg.h.

double extQmEnergy

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

Definition at line 157 of file vpmg.h.

double* fcf

Right-hand side – this array can be overwritten

Definition at line 145 of file vpmg.h.

int filled

Indicates whether Vpmg_fillco has been called

Definition at line 168 of file vpmg.h.

double* gxcf

Boundary conditions for x faces

Definition at line 151 of file vpmg.h.

double* gycf

Boundary conditions for y faces

Definition at line 152 of file vpmg.h.

double* gzcf

Boundary conditions for z faces

Definition at line 153 of file vpmg.h.

int* iparm

Passing int parameters to FORTRAN

Definition at line 134 of file vpmg.h.

int* iwork

Work array

Definition at line 136 of file vpmg.h.

double* kappa

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

Definition at line 130 of file vpmg.h.

Vgrid* kappaMap

External kappa map

Definition at line 181 of file vpmg.h.

Vpbe* pbe

Information about the PBE system

Definition at line 120 of file vpmg.h.

Vpmgp* pmgp

Parameters

Definition at line 119 of file vpmg.h.

double* pot

Potential map

Definition at line 131 of file vpmg.h.

Vgrid* potMap

External potential map

Definition at line 184 of file vpmg.h.

double* pvec

Partition mask array

Definition at line 154 of file vpmg.h.

double* rparm

Passing real parameters to FORTRAN

Definition at line 135 of file vpmg.h.

double* rwork

Work array

Definition at line 137 of file vpmg.h.

double splineWin

Spline window parm for surf defs

Definition at line 164 of file vpmg.h.

Vsurf_Meth surfMeth

Surface definition method

Definition at line 163 of file vpmg.h.

double* tcf

True solution

Definition at line 146 of file vpmg.h.

double* u

Solution

Definition at line 147 of file vpmg.h.

int useChargeMap

Indicates whether Vpmg_fillco was called with an external charge distribution map

Definition at line 186 of file vpmg.h.

int useDielXMap

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

Definition at line 170 of file vpmg.h.

int useDielYMap

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

Definition at line 173 of file vpmg.h.

int useDielZMap

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

Definition at line 176 of file vpmg.h.

int useKappaMap

Indicates whether Vpmg_fillco was called with an external kappa map

Definition at line 179 of file vpmg.h.

int usePotMap

Indicates whether Vpmg_fillco was called with an external potential map

Definition at line 182 of file vpmg.h.

Vmem* vmem

Memory management object for this class

Definition at line 118 of file vpmg.h.

double* xf

Mesh point x coordinates

Definition at line 148 of file vpmg.h.

double* yf

Mesh point y coordinates

Definition at line 149 of file vpmg.h.

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: