APBS 3.0.0
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sNOsh Struct Reference

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

#include </builddir/build/BUILD/apbs-3.0.0-build/apbs-3.0.0/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 195 of file nosh.h.

Field Documentation

◆ alist

Molecules for calculation (can be used in setting mesh centers

Definition at line 234 of file nosh.h.

◆ apol

The array of calculation objects corresponding to APOLAR statements read in the input file. Compare to sNOsh::calc

Definition at line 208 of file nosh.h.

◆ apol2calc

int apol2calc[NOSH_MAXCALC]

(see elec2calc)

Definition at line 229 of file nosh.h.

◆ apolname

char apolname[NOSH_MAXCALC][VMAX_ARGLEN]

Optional user-specified name for APOLAR statement

Definition at line 269 of file nosh.h.

◆ bogus

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 217 of file nosh.h.

◆ calc

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

Definition at line 197 of file nosh.h.

◆ chargefmt

Charge maps fileformats

Definition at line 255 of file nosh.h.

◆ chargepath

char chargepath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to charge map files

Definition at line 254 of file nosh.h.

◆ dielfmt

Dielectric maps file formats

Definition at line 246 of file nosh.h.

◆ dielXpath

char dielXpath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to x-shifted dielectric map files

Definition at line 240 of file nosh.h.

◆ dielYpath

char dielYpath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to y-shifted dielectric map files

Definition at line 242 of file nosh.h.

◆ dielZpath

char dielZpath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to z-shifted dielectric map files

Definition at line 244 of file nosh.h.

◆ elec

The array of calculation objects corresponding to ELEC statements read in the input file. Compare to sNOsh::calc

Definition at line 202 of file nosh.h.

◆ elec2calc

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 221 of file nosh.h.

◆ elecname

char elecname[NOSH_MAXCALC][VMAX_ARGLEN]

Optional user-specified name for ELEC statement

Definition at line 267 of file nosh.h.

◆ gotparm

int gotparm

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

Definition at line 236 of file nosh.h.

◆ ispara

int ispara

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

Definition at line 214 of file nosh.h.

◆ kappafmt

Kappa maps file formats

Definition at line 249 of file nosh.h.

◆ kappapath

char kappapath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to kappa map files

Definition at line 248 of file nosh.h.

◆ meshfmt

Mesh fileformats

Definition at line 258 of file nosh.h.

◆ meshpath

char meshpath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to mesh files

Definition at line 257 of file nosh.h.

◆ molfmt

Mol files formats

Definition at line 233 of file nosh.h.

◆ molpath

char molpath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to mol files

Definition at line 232 of file nosh.h.

◆ napol

int napol

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

Definition at line 211 of file nosh.h.

◆ ncalc

int ncalc

The number of calculations in the calc array

Definition at line 200 of file nosh.h.

◆ ncharge

int ncharge

Number of charge maps

Definition at line 253 of file nosh.h.

◆ ndiel

int ndiel

Number of dielectric maps

Definition at line 239 of file nosh.h.

◆ nelec

int nelec

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

Definition at line 205 of file nosh.h.

◆ nkappa

int nkappa

Number of kappa maps

Definition at line 247 of file nosh.h.

◆ nmesh

int nmesh

Number of meshes

Definition at line 256 of file nosh.h.

◆ nmol

int nmol

Number of molecules

Definition at line 231 of file nosh.h.

◆ npot

int npot

Number of potential maps

Definition at line 250 of file nosh.h.

◆ nprint

int nprint

How many print sections?

Definition at line 259 of file nosh.h.

◆ parmfmt

NOsh_ParmFormat parmfmt

Parm file format

Definition at line 238 of file nosh.h.

◆ parmpath

char parmpath[VMAX_ARGLEN]

Paths to parm file

Definition at line 237 of file nosh.h.

◆ parsed

int parsed

Have we parsed an input file yet?

Definition at line 266 of file nosh.h.

◆ potfmt

Potential maps file formats

Definition at line 252 of file nosh.h.

◆ potpath

char potpath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to potential map files

Definition at line 251 of file nosh.h.

◆ printcalc

int printcalc[NOSH_MAXPRINT][NOSH_MAXPOP]

ELEC id (see elec2calc)

Definition at line 263 of file nosh.h.

◆ printnarg

int printnarg[NOSH_MAXPRINT]

How many arguments in energy list

Definition at line 262 of file nosh.h.

◆ printop

int printop[NOSH_MAXPRINT][NOSH_MAXPOP]

Operation id (0 = add, 1 = subtract)

Definition at line 264 of file nosh.h.

◆ printwhat

What do we print:

  • 0 = energy,
  • 1 = force

Definition at line 260 of file nosh.h.

◆ proc_rank

int proc_rank

Processor rank in parallel calculation

Definition at line 215 of file nosh.h.

◆ proc_size

int proc_size

Number of processors in parallel calculation

Definition at line 216 of file nosh.h.


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