Data Fields

sVpbe Struct Reference
[Vpbe class]

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

#include <C:/Users/bake113/Desktop/Sync/Software/apbs/trunk/src/generic/apbs/vpbe.h>

Collaboration diagram for sVpbe:
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Data Fields

Vmem * vmem
Valistalist
Vclistclist
Vaccacc
double T
double soluteDiel
double solventDiel
double solventRadius
double bulkIonicStrength
double maxIonRadius
int numIon
double ionConc [MAXION]
double ionRadii [MAXION]
double ionQ [MAXION]
double xkappa
double deblen
double zkappa2
double zmagic
double soluteCenter [3]
double soluteRadius
double soluteXlen
double soluteYlen
double soluteZlen
double soluteCharge
double smvolume
double smsize
int ipkey
int paramFlag
double z_mem
double L
double membraneDiel
double V
int param2Flag

Detailed Description

Contains public data members for Vpbe class/module.

Author:
Nathan Baker

Definition at line 76 of file vpbe.h.


Field Documentation

Accessibility object

Definition at line 82 of file vpbe.h.

Atom (charge) list

Definition at line 80 of file vpbe.h.

Bulk ionic strength (M)

Definition at line 91 of file vpbe.h.

Atom location cell list

Definition at line 81 of file vpbe.h.

double deblen

Debye length (bulk)

Definition at line 101 of file vpbe.h.

double ionConc[MAXION]

Concentration (M) of each species

Definition at line 96 of file vpbe.h.

double ionQ[MAXION]

Charge (e) of each species

Definition at line 98 of file vpbe.h.

double ionRadii[MAXION]

Ionic radius (A) of each species

Definition at line 97 of file vpbe.h.

int ipkey

PBE calculation type (this is a cached copy it should not be used directly in code)

Definition at line 114 of file vpbe.h.

double L

Length of the membrane (A)

Definition at line 124 of file vpbe.h.

double maxIonRadius

Max ion radius (A; used for calculating accessiblity and defining volumes for ionic strength coeffcients)

Definition at line 92 of file vpbe.h.

double membraneDiel

Membrane dielectric constant

Definition at line 125 of file vpbe.h.

int numIon

Total number of ion species

Definition at line 95 of file vpbe.h.

Check to see if bcfl=3 parms have been set

Definition at line 127 of file vpbe.h.

int paramFlag

Check to see if the parameters have been set

Definition at line 117 of file vpbe.h.

double smsize

Size-Modified PBE size

Definition at line 113 of file vpbe.h.

double smvolume

Size-Modified PBE relative volume

Definition at line 112 of file vpbe.h.

double soluteCenter[3]

Center of solute molecule (A)

Definition at line 105 of file vpbe.h.

double soluteCharge

Charge of solute molecule (e)

Definition at line 110 of file vpbe.h.

double soluteDiel

Solute dielectric constant (unitless)

Definition at line 85 of file vpbe.h.

double soluteRadius

Radius of solute molecule (A)

Definition at line 106 of file vpbe.h.

double soluteXlen

Solute length in x-direction

Definition at line 107 of file vpbe.h.

double soluteYlen

Solute length in y-direction

Definition at line 108 of file vpbe.h.

double soluteZlen

Solute length in z-direction

Definition at line 109 of file vpbe.h.

double solventDiel

Solvent dielectric constant (unitless)

Definition at line 86 of file vpbe.h.

double solventRadius

Solvent probe radius (angstroms) for accessibility; determining defining volumes for the dielectric coefficient

Definition at line 88 of file vpbe.h.

double T

Temperature (K)

Definition at line 84 of file vpbe.h.

double V

Membrane potential

Definition at line 126 of file vpbe.h.

Vmem* vmem

Memory management object

Definition at line 78 of file vpbe.h.

double xkappa

Debye-Huckel parameter (bulk)

Definition at line 100 of file vpbe.h.

double z_mem

Z value of the botton of the membrane (A)

Definition at line 123 of file vpbe.h.

double zkappa2

Square of modified Debye-Huckel parameter (bulk)

Definition at line 102 of file vpbe.h.

double zmagic

Delta function scaling parameter

Definition at line 103 of file vpbe.h.


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