APBS  1.4.1
sNOsh Struct Reference

Class for parsing fixed format input files. More...

#include </builddir/build/BUILD/apbs/src/generic/nosh.h>

Data Fields

NOsh_calccalc [NOSH_MAXCALC]
 
int ncalc
 
NOsh_calcelec [NOSH_MAXCALC]
 
int nelec
 
NOsh_calcapol [NOSH_MAXCALC]
 
int napol
 
int ispara
 
int proc_rank
 
int proc_size
 
int bogus
 
int elec2calc [NOSH_MAXCALC]
 
int apol2calc [NOSH_MAXCALC]
 
int nmol
 
char molpath [NOSH_MAXMOL][VMAX_ARGLEN]
 
NOsh_MolFormat molfmt [NOSH_MAXMOL]
 
Valistalist [NOSH_MAXMOL]
 
int gotparm
 
char parmpath [VMAX_ARGLEN]
 
NOsh_ParmFormat parmfmt
 
int ndiel
 
char dielXpath [NOSH_MAXMOL][VMAX_ARGLEN]
 
char dielYpath [NOSH_MAXMOL][VMAX_ARGLEN]
 
char dielZpath [NOSH_MAXMOL][VMAX_ARGLEN]
 
Vdata_Format dielfmt [NOSH_MAXMOL]
 
int nkappa
 
char kappapath [NOSH_MAXMOL][VMAX_ARGLEN]
 
Vdata_Format kappafmt [NOSH_MAXMOL]
 
int npot
 
char potpath [NOSH_MAXMOL][VMAX_ARGLEN]
 
Vdata_Format potfmt [NOSH_MAXMOL]
 
int ncharge
 
char chargepath [NOSH_MAXMOL][VMAX_ARGLEN]
 
Vdata_Format chargefmt [NOSH_MAXMOL]
 
int nmesh
 
char meshpath [NOSH_MAXMOL][VMAX_ARGLEN]
 
Vdata_Format meshfmt [NOSH_MAXMOL]
 
int nprint
 
NOsh_PrintType printwhat [NOSH_MAXPRINT]
 
int printnarg [NOSH_MAXPRINT]
 
int printcalc [NOSH_MAXPRINT][NOSH_MAXPOP]
 
int printop [NOSH_MAXPRINT][NOSH_MAXPOP]
 
int parsed
 
char elecname [NOSH_MAXCALC][VMAX_ARGLEN]
 
char apolname [NOSH_MAXCALC][VMAX_ARGLEN]
 

Detailed Description

Class for parsing fixed format input files.

Author
Nathan Baker

Definition at line 183 of file nosh.h.

Field Documentation

Molecules for calculation (can be used in setting mesh centers

Definition at line 222 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 196 of file nosh.h.

int apol2calc[NOSH_MAXCALC]

(see elec2calc)

Definition at line 217 of file nosh.h.

char apolname[NOSH_MAXCALC][VMAX_ARGLEN]

Optional user-specified name for APOLAR statement

Definition at line 257 of file nosh.h.

int bogus

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 205 of file nosh.h.

The array of calculation objects corresponding to actual calculations performed by the code. Compare to sNOsh::elec

Definition at line 185 of file nosh.h.

Charge maps fileformats

Definition at line 243 of file nosh.h.

char chargepath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to charge map files

Definition at line 242 of file nosh.h.

Dielectric maps file formats

Definition at line 234 of file nosh.h.

char dielXpath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to x-shifted dielectric map files

Definition at line 228 of file nosh.h.

char dielYpath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to y-shifted dielectric map files

Definition at line 230 of file nosh.h.

char dielZpath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to z-shifted dielectric map files

Definition at line 232 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 190 of file nosh.h.

int elec2calc[NOSH_MAXCALC]

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 209 of file nosh.h.

char elecname[NOSH_MAXCALC][VMAX_ARGLEN]

Optional user-specified name for ELEC statement

Definition at line 255 of file nosh.h.

int gotparm

Either have (1) or don't have (0) parm

Definition at line 224 of file nosh.h.

int ispara

1 => is a parallel calculation, 0 => is not

Definition at line 202 of file nosh.h.

Kappa maps file formats

Definition at line 237 of file nosh.h.

char kappapath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to kappa map files

Definition at line 236 of file nosh.h.

Mesh fileformats

Definition at line 246 of file nosh.h.

char meshpath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to mesh files

Definition at line 245 of file nosh.h.

Mol files formats

Definition at line 221 of file nosh.h.

char molpath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to mol files

Definition at line 220 of file nosh.h.

int napol

The number of apolar statements in the input file and in the apolar array

Definition at line 199 of file nosh.h.

int ncalc

The number of calculations in the calc array

Definition at line 188 of file nosh.h.

int ncharge

Number of charge maps

Definition at line 241 of file nosh.h.

int ndiel

Number of dielectric maps

Definition at line 227 of file nosh.h.

int nelec

The number of elec statements in the input file and in the elec array

Definition at line 193 of file nosh.h.

int nkappa

Number of kappa maps

Definition at line 235 of file nosh.h.

int nmesh

Number of meshes

Definition at line 244 of file nosh.h.

int nmol

Number of molecules

Definition at line 219 of file nosh.h.

int npot

Number of potential maps

Definition at line 238 of file nosh.h.

int nprint

How many print sections?

Definition at line 247 of file nosh.h.

NOsh_ParmFormat parmfmt

Parm file format

Definition at line 226 of file nosh.h.

char parmpath[VMAX_ARGLEN]

Paths to parm file

Definition at line 225 of file nosh.h.

int parsed

Have we parsed an input file yet?

Definition at line 254 of file nosh.h.

Potential maps file formats

Definition at line 240 of file nosh.h.

char potpath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to potential map files

Definition at line 239 of file nosh.h.

int printcalc[NOSH_MAXPRINT][NOSH_MAXPOP]

ELEC id (see elec2calc)

Definition at line 251 of file nosh.h.

int printnarg[NOSH_MAXPRINT]

How many arguments in energy list

Definition at line 250 of file nosh.h.

int printop[NOSH_MAXPRINT][NOSH_MAXPOP]

Operation id (0 = add, 1 = subtract)

Definition at line 252 of file nosh.h.

What do we print:

  • 0 = energy,
  • 1 = force

Definition at line 248 of file nosh.h.

int proc_rank

Processor rank in parallel calculation

Definition at line 203 of file nosh.h.

int proc_size

Number of processors in parallel calculation

Definition at line 204 of file nosh.h.


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