ionlist Struct Reference
[ionlist class]

Class for ion representation. More...

#include <ionlist.h>

List of all members.

Public Attributes

double sigma

double epsilon

double charge

double exmu

int nr

double conc

char * name

double * coords

double * sias

double * eias

Detailed Description

Class for ion representation.

Data members include arrays for individual quantities (like coordinates) and type-dependent, common values

double ionlist::charge

Ion type's charge in e

double ionlist::conc

Expected (selected) bulk concentration for given ion type in mM

double* ionlist::coords

Array of coordinates (in ) in form {x1,y1,z1,x2,y2,z2,..xnr,ynr,znr}; indexing starts at '1'

double* ionlist::eias

Array of sums of electrostatic pair interactions for every single ion in J in form {1,2,...nr}; indexing starts at '1'

double ionlist::epsilon

Ion type's Lennard-Jones energy parameter ('epsilon' parameter) in J

double ionlist::exmu

Ion type's excess chemical potential (concentration-dependent) in kJ/mol

char* ionlist::name

Complete and arbitrary name

int ionlist::nr

Number of present ions of given type

double* ionlist::sias

Array of sums of total pair interactions for every single ion in J in form {1,2,...nr}; indexing starts at '1'

double ionlist::sigma

Ion type's Lennard-Jones radius (/f$/sigma/f$) in /f$/AA/f$

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

Generated on Tue Jun 18 16:58:32 2002 for ISIM by