Parameter structure for PBE variables from input files.
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#include <C:/Users/bake113/Desktop/Sync/Software/apbs/trunk/src/generic/apbs/pbeparm.h>
Detailed Description
Parameter structure for PBE variables from input files.
- Author:
- Nathan Baker
- Note:
- If you add/delete/change something in this class, the member functions -- especially PBEparm_copy -- must be modified accordingly
Definition at line 108 of file pbeparm.h.
Field Documentation
Boundary condition method
Definition at line 127 of file pbeparm.h.
Energy calculation flag
Definition at line 156 of file pbeparm.h.
Atomic forces calculation
Definition at line 158 of file pbeparm.h.
Charge distribution map ID (if used)
Definition at line 124 of file pbeparm.h.
Dielectric map ID (if used)
Definition at line 114 of file pbeparm.h.
Counterion concentrations (in M)
Definition at line 132 of file pbeparm.h.
Counterion charges (in e)
Definition at line 131 of file pbeparm.h.
Counterion radii (in A)
Definition at line 133 of file pbeparm.h.
Kappa map ID (if used)
Definition at line 117 of file pbeparm.h.
membrane dielectric constant
Definition at line 169 of file pbeparm.h.
Membrane potential
Definition at line 171 of file pbeparm.h.
Molecule ID to perform calculation on
Definition at line 110 of file pbeparm.h.
Number of counterion species
Definition at line 129 of file pbeparm.h.
Number of write statements encountered
Definition at line 176 of file pbeparm.h.
Has this been filled with anything other than the default values?
Definition at line 192 of file pbeparm.h.
Which version of the PBE are we solving?
Definition at line 125 of file pbeparm.h.
Kappa map ID (if used)
Definition at line 120 of file pbeparm.h.
Vacc sphere density
Definition at line 137 of file pbeparm.h.
Solvent dielectric
Definition at line 139 of file pbeparm.h.
Surface calculation method
Definition at line 141 of file pbeparm.h.
Cubic spline window
Definition at line 145 of file pbeparm.h.
Temperature (in K)
Definition at line 147 of file pbeparm.h.
Indicates whether we use an external charge distribution map
Definition at line 122 of file pbeparm.h.
Indicates whether we use external dielectric maps (note plural)
Definition at line 112 of file pbeparm.h.
Indicates whether we use an external kappa map
Definition at line 115 of file pbeparm.h.
Indicates whether we use an external kappa map
Definition at line 118 of file pbeparm.h.
File format to write data in
Definition at line 180 of file pbeparm.h.
Write out the operator matrix?
Definition at line 182 of file pbeparm.h.
What matrix should we write:
- 0 => Poisson (differential operator)
- 1 => Poisson-Boltzmann operator linearized around solution (if applicable)
Definition at line 187 of file pbeparm.h.
File stem to write mat
Definition at line 186 of file pbeparm.h.
char writestem[PBEPARM_MAXWRITE][VMAX_ARGLEN] |
File stem to write data to
Definition at line 177 of file pbeparm.h.
What data to write
Definition at line 179 of file pbeparm.h.
z value of membrane bottom
Definition at line 165 of file pbeparm.h.
The documentation for this struct was generated from the following file: