Contains public data members for Vpbe class/module.
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#include <C:/Users/bake113/Desktop/Sync/Software/apbs/trunk/src/generic/apbs/vpbe.h>
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.
Debye length (bulk)
Definition at line 101 of file vpbe.h.
Concentration (M) of each species
Definition at line 96 of file vpbe.h.
Charge (e) of each species
Definition at line 98 of file vpbe.h.
Ionic radius (A) of each species
Definition at line 97 of file vpbe.h.
PBE calculation type (this is a cached copy it should not be used directly in code)
Definition at line 114 of file vpbe.h.
Length of the membrane (A)
Definition at line 124 of file vpbe.h.
Max ion radius (A; used for calculating accessiblity and defining volumes for ionic strength coeffcients)
Definition at line 92 of file vpbe.h.
Membrane dielectric constant
Definition at line 125 of file vpbe.h.
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.
Check to see if the parameters have been set
Definition at line 117 of file vpbe.h.
Size-Modified PBE size
Definition at line 113 of file vpbe.h.
Size-Modified PBE relative volume
Definition at line 112 of file vpbe.h.
Center of solute molecule (A)
Definition at line 105 of file vpbe.h.
Charge of solute molecule (e)
Definition at line 110 of file vpbe.h.
Solute dielectric constant (unitless)
Definition at line 85 of file vpbe.h.
Radius of solute molecule (A)
Definition at line 106 of file vpbe.h.
Solute length in x-direction
Definition at line 107 of file vpbe.h.
Solute length in y-direction
Definition at line 108 of file vpbe.h.
Solute length in z-direction
Definition at line 109 of file vpbe.h.
Solvent dielectric constant (unitless)
Definition at line 86 of file vpbe.h.
Solvent probe radius (angstroms) for accessibility; determining defining volumes for the dielectric coefficient
Definition at line 88 of file vpbe.h.
Temperature (K)
Definition at line 84 of file vpbe.h.
Membrane potential
Definition at line 126 of file vpbe.h.
Memory management object
Definition at line 78 of file vpbe.h.
Debye-Huckel parameter (bulk)
Definition at line 100 of file vpbe.h.
Z value of the botton of the membrane (A)
Definition at line 123 of file vpbe.h.
Square of modified Debye-Huckel parameter (bulk)
Definition at line 102 of file vpbe.h.
Delta function scaling parameter
Definition at line 103 of file vpbe.h.
The documentation for this struct was generated from the following file: