Contains public data members for Vpbe class/module.
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#include </builddir/build/BUILD/apbs-3.0.0-build/apbs-3.0.0/src/generic/vpbe.h>
Contains public data members for Vpbe class/module.
- Author
- Nathan Baker
Definition at line 84 of file vpbe.h.
◆ acc
Accessibility object
Definition at line 90 of file vpbe.h.
◆ alist
Atom (charge) list
Definition at line 88 of file vpbe.h.
◆ bulkIonicStrength
Bulk ionic strength (M)
Definition at line 99 of file vpbe.h.
◆ clist
Atom location cell list
Definition at line 89 of file vpbe.h.
◆ deblen
Debye length (bulk)
Definition at line 109 of file vpbe.h.
◆ ionConc
Concentration (M) of each species
Definition at line 104 of file vpbe.h.
◆ ionQ
Charge (e) of each species
Definition at line 106 of file vpbe.h.
◆ ionRadii
Ionic radius (A) of each species
Definition at line 105 of file vpbe.h.
◆ 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.
Length of the membrane (A)
Definition at line 132 of file vpbe.h.
◆ 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
Membrane dielectric constant
Definition at line 133 of file vpbe.h.
◆ numIon
Total number of ion species
Definition at line 103 of file vpbe.h.
◆ param2Flag
Check to see if bcfl=3 parms have been set
Definition at line 135 of file vpbe.h.
◆ paramFlag
Check to see if the parameters have been set
Definition at line 125 of file vpbe.h.
◆ smsize
Size-Modified PBE size
Definition at line 121 of file vpbe.h.
◆ smvolume
Size-Modified PBE relative volume
Definition at line 120 of file vpbe.h.
◆ soluteCenter
Center of solute molecule (A)
Definition at line 113 of file vpbe.h.
◆ soluteCharge
Charge of solute molecule (e)
Definition at line 118 of file vpbe.h.
◆ soluteDiel
Solute dielectric constant (unitless)
Definition at line 93 of file vpbe.h.
◆ soluteRadius
Radius of solute molecule (A)
Definition at line 114 of file vpbe.h.
◆ soluteXlen
Solute length in x-direction
Definition at line 115 of file vpbe.h.
◆ soluteYlen
Solute length in y-direction
Definition at line 116 of file vpbe.h.
◆ soluteZlen
Solute length in z-direction
Definition at line 117 of file vpbe.h.
◆ solventDiel
Solvent dielectric constant (unitless)
Definition at line 94 of file vpbe.h.
◆ solventRadius
Solvent probe radius (angstroms) for accessibility; determining defining volumes for the dielectric coefficient
Definition at line 95 of file vpbe.h.
Temperature (K)
Definition at line 92 of file vpbe.h.
Membrane potential
Definition at line 134 of file vpbe.h.
◆ vmem
Memory management object
Definition at line 86 of file vpbe.h.
◆ xkappa
Debye-Huckel parameter (bulk)
Definition at line 108 of file vpbe.h.
◆ z_mem
Z value of the botton of the membrane (A)
Definition at line 131 of file vpbe.h.
◆ zkappa2
Square of modified Debye-Huckel parameter (bulk)
Definition at line 110 of file vpbe.h.
◆ zmagic
Delta function scaling parameter
Definition at line 111 of file vpbe.h.
The documentation for this struct was generated from the following file: