Class for parsing fixed format input files.
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#include <C:/Users/bake113/Desktop/Sync/Software/apbs/trunk/src/generic/apbs/nosh.h>
Detailed Description
Class for parsing fixed format input files.
- Author:
- Nathan Baker
Definition at line 174 of file nosh.h.
Field Documentation
Molecules for calculation (can be used in setting mesh centers
Definition at line 213 of file nosh.h.
The array of calculation objects corresponding to APOLAR statements read in the input file. Compare to sNOsh::calc
Definition at line 187 of file nosh.h.
(see elec2calc)
Definition at line 208 of file nosh.h.
char apolname[NOSH_MAXCALC][VMAX_ARGLEN] |
Optional user-specified name for APOLAR statement
Definition at line 248 of file nosh.h.
A flag which tells routines using NOsh that this particular NOsh is broken -- useful for parallel focusing calculations where the user gave us too many processors (1 => ignore this NOsh; 0 => this NOsh is OK)
Definition at line 196 of file nosh.h.
The array of calculation objects corresponding to actual calculations performed by the code. Compare to sNOsh::elec
Definition at line 176 of file nosh.h.
Charge maps fileformats
Definition at line 234 of file nosh.h.
Paths to charge map files
Definition at line 233 of file nosh.h.
Dielectric maps file formats
Definition at line 225 of file nosh.h.
Paths to x-shifted dielectric map files
Definition at line 219 of file nosh.h.
Paths to y-shifted dielectric map files
Definition at line 221 of file nosh.h.
Paths to z-shifted dielectric map files
Definition at line 223 of file nosh.h.
The array of calculation objects corresponding to ELEC statements read in the input file. Compare to sNOsh::calc
Definition at line 181 of file nosh.h.
A mapping between ELEC statements which appear in the input file and calc objects stored above. Since we allow both normal and focused multigrid, there isn't a 1-to-1 correspondence between ELEC statements and actual calcualtions. This can really confuse operations which work on specific calculations further down the road (like PRINT). Therefore this array is the initial point of entry for any calculation-specific operation. It points to a specific entry in the calc array.
Definition at line 200 of file nosh.h.
char elecname[NOSH_MAXCALC][VMAX_ARGLEN] |
Optional user-specified name for ELEC statement
Definition at line 246 of file nosh.h.
Either have (1) or don't have (0) parm
Definition at line 215 of file nosh.h.
1 => is a parallel calculation, 0 => is not
Definition at line 193 of file nosh.h.
Kappa maps file formats
Definition at line 228 of file nosh.h.
Paths to kappa map files
Definition at line 227 of file nosh.h.
Mesh fileformats
Definition at line 237 of file nosh.h.
Paths to mesh files
Definition at line 236 of file nosh.h.
Mol files formats
Definition at line 212 of file nosh.h.
char molpath[NOSH_MAXMOL][VMAX_ARGLEN] |
Paths to mol files
Definition at line 211 of file nosh.h.
The number of apolar statements in the input file and in the apolar array
Definition at line 190 of file nosh.h.
The number of calculations in the calc array
Definition at line 179 of file nosh.h.
Number of charge maps
Definition at line 232 of file nosh.h.
Number of dielectric maps
Definition at line 218 of file nosh.h.
The number of elec statements in the input file and in the elec array
Definition at line 184 of file nosh.h.
Number of kappa maps
Definition at line 226 of file nosh.h.
Number of meshes
Definition at line 235 of file nosh.h.
Number of molecules
Definition at line 210 of file nosh.h.
Number of potential maps
Definition at line 229 of file nosh.h.
How many print sections?
Definition at line 238 of file nosh.h.
Parm file format
Definition at line 217 of file nosh.h.
Paths to parm file
Definition at line 216 of file nosh.h.
Have we parsed an input file yet?
Definition at line 245 of file nosh.h.
Potential maps file formats
Definition at line 231 of file nosh.h.
char potpath[NOSH_MAXMOL][VMAX_ARGLEN] |
Paths to potential map files
Definition at line 230 of file nosh.h.
ELEC id (see elec2calc)
Definition at line 242 of file nosh.h.
How many arguments in energy list
Definition at line 241 of file nosh.h.
int printop[NOSH_MAXPRINT][NOSH_MAXPOP] |
Operation id (0 = add, 1 = subtract)
Definition at line 243 of file nosh.h.
What do we print:
Definition at line 239 of file nosh.h.
Processor rank in parallel calculation
Definition at line 194 of file nosh.h.
Number of processors in parallel calculation
Definition at line 195 of file nosh.h.
The documentation for this struct was generated from the following file: