APBS  1.5
sVpbe Struct Reference

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

#include </builddir/build/BUILD/apbs-pdb2pqr-apbs-1.5/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

§ acc

Vacc* acc

Accessibility object

Definition at line 90 of file vpbe.h.

§ alist

Valist* alist

Atom (charge) list

Definition at line 88 of file vpbe.h.

§ bulkIonicStrength

double bulkIonicStrength

Bulk ionic strength (M)

Definition at line 99 of file vpbe.h.

§ clist

Vclist* clist

Atom location cell list

Definition at line 89 of file vpbe.h.

§ deblen

double deblen

Debye length (bulk)

Definition at line 109 of file vpbe.h.

§ ionConc

double ionConc[MAXION]

Concentration (M) of each species

Definition at line 104 of file vpbe.h.

§ ionQ

double ionQ[MAXION]

Charge (e) of each species

Definition at line 106 of file vpbe.h.

§ ionRadii

double ionRadii[MAXION]

Ionic radius (A) of each species

Definition at line 105 of file vpbe.h.

§ ipkey

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.

§ L

double L

Length of the membrane (A)

Definition at line 132 of file vpbe.h.

§ maxIonRadius

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.

§ membraneDiel

double membraneDiel

Membrane dielectric constant

Definition at line 133 of file vpbe.h.

§ numIon

int numIon

Total number of ion species

Definition at line 103 of file vpbe.h.

§ param2Flag

int param2Flag

Check to see if bcfl=3 parms have been set

Definition at line 135 of file vpbe.h.

§ paramFlag

int paramFlag

Check to see if the parameters have been set

Definition at line 125 of file vpbe.h.

§ smsize

double smsize

Size-Modified PBE size

Definition at line 121 of file vpbe.h.

§ smvolume

double smvolume

Size-Modified PBE relative volume

Definition at line 120 of file vpbe.h.

§ soluteCenter

double soluteCenter[3]

Center of solute molecule (A)

Definition at line 113 of file vpbe.h.

§ soluteCharge

double soluteCharge

Charge of solute molecule (e)

Definition at line 118 of file vpbe.h.

§ soluteDiel

double soluteDiel

Solute dielectric constant (unitless)

Definition at line 93 of file vpbe.h.

§ soluteRadius

double soluteRadius

Radius of solute molecule (A)

Definition at line 114 of file vpbe.h.

§ soluteXlen

double soluteXlen

Solute length in x-direction

Definition at line 115 of file vpbe.h.

§ soluteYlen

double soluteYlen

Solute length in y-direction

Definition at line 116 of file vpbe.h.

§ soluteZlen

double soluteZlen

Solute length in z-direction

Definition at line 117 of file vpbe.h.

§ solventDiel

double solventDiel

Solvent dielectric constant (unitless)

Definition at line 94 of file vpbe.h.

§ solventRadius

double solventRadius

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

Definition at line 95 of file vpbe.h.

§ T

double T

Temperature (K)

Definition at line 92 of file vpbe.h.

§ V

double V

Membrane potential

Definition at line 134 of file vpbe.h.

§ vmem

Vmem* vmem

Memory management object

Definition at line 86 of file vpbe.h.

§ xkappa

double xkappa

Debye-Huckel parameter (bulk)

Definition at line 108 of file vpbe.h.

§ z_mem

double z_mem

Z value of the botton of the membrane (A)

Definition at line 131 of file vpbe.h.

§ zkappa2

double zkappa2

Square of modified Debye-Huckel parameter (bulk)

Definition at line 110 of file vpbe.h.

§ zmagic

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: