APBS  1.4.1
sVpbe Struct Reference

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

#include </builddir/build/BUILD/apbs/src/generic/vpbe.h>

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 84 of file vpbe.h.

Field Documentation

Vacc* acc

Accessibility object

Definition at line 90 of file vpbe.h.

Valist* alist

Atom (charge) list

Definition at line 88 of file vpbe.h.

double bulkIonicStrength

Bulk ionic strength (M)

Definition at line 99 of file vpbe.h.

Vclist* clist

Atom location cell list

Definition at line 89 of file vpbe.h.

double deblen

Debye length (bulk)

Definition at line 109 of file vpbe.h.

double ionConc[MAXION]

Concentration (M) of each species

Definition at line 104 of file vpbe.h.

double ionQ[MAXION]

Charge (e) of each species

Definition at line 106 of file vpbe.h.

double ionRadii[MAXION]

Ionic radius (A) of each species

Definition at line 105 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 122 of file vpbe.h.

double L

Length of the membrane (A)

Definition at line 132 of file vpbe.h.

double maxIonRadius

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

Definition at line 100 of file vpbe.h.

double membraneDiel

Membrane dielectric constant

Definition at line 133 of file vpbe.h.

int numIon

Total number of ion species

Definition at line 103 of file vpbe.h.

int param2Flag

Check to see if bcfl=3 parms have been set

Definition at line 135 of file vpbe.h.

int paramFlag

Check to see if the parameters have been set

Definition at line 125 of file vpbe.h.

double smsize

Size-Modified PBE size

Definition at line 121 of file vpbe.h.

double smvolume

Size-Modified PBE relative volume

Definition at line 120 of file vpbe.h.

double soluteCenter[3]

Center of solute molecule (A)

Definition at line 113 of file vpbe.h.

double soluteCharge

Charge of solute molecule (e)

Definition at line 118 of file vpbe.h.

double soluteDiel

Solute dielectric constant (unitless)

Definition at line 93 of file vpbe.h.

double soluteRadius

Radius of solute molecule (A)

Definition at line 114 of file vpbe.h.

double soluteXlen

Solute length in x-direction

Definition at line 115 of file vpbe.h.

double soluteYlen

Solute length in y-direction

Definition at line 116 of file vpbe.h.

double soluteZlen

Solute length in z-direction

Definition at line 117 of file vpbe.h.

double solventDiel

Solvent dielectric constant (unitless)

Definition at line 94 of file vpbe.h.

double solventRadius

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

Definition at line 95 of file vpbe.h.

double T

Temperature (K)

Definition at line 92 of file vpbe.h.

double V

Membrane potential

Definition at line 134 of file vpbe.h.

Vmem* vmem

Memory management object

Definition at line 86 of file vpbe.h.

double xkappa

Debye-Huckel parameter (bulk)

Definition at line 108 of file vpbe.h.

double z_mem

Z value of the botton of the membrane (A)

Definition at line 131 of file vpbe.h.

double zkappa2

Square of modified Debye-Huckel parameter (bulk)

Definition at line 110 of file vpbe.h.

double zmagic

Delta function scaling parameter

Definition at line 111 of file vpbe.h.


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