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sNOsh Struct Reference
[NOsh class]

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

#include <nosh.h>

Collaboration diagram for sNOsh:

Collaboration graph
[legend]

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 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


Field Documentation

Valist* sNOsh::alist[NOSH_MAXMOL]
 

Molecules for calculation (can be used in setting mesh centers

NOsh_calc* sNOsh::apol[NOSH_MAXCALC]
 

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

int sNOsh::apol2calc[NOSH_MAXCALC]
 

(see elec2calc)

char sNOsh::apolname[NOSH_MAXCALC][VMAX_ARGLEN]
 

Optional user-specified name for APOLAR statement

int sNOsh::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)

NOsh_calc* sNOsh::calc[NOSH_MAXCALC]
 

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

Vdata_Format sNOsh::chargefmt[NOSH_MAXMOL]
 

Charge maps fileformats

char sNOsh::chargepath[NOSH_MAXMOL][VMAX_ARGLEN]
 

Paths to charge map files

Vdata_Format sNOsh::dielfmt[NOSH_MAXMOL]
 

Dielectric maps file formats

char sNOsh::dielXpath[NOSH_MAXMOL][VMAX_ARGLEN]
 

Paths to x-shifted dielectric map files

char sNOsh::dielYpath[NOSH_MAXMOL][VMAX_ARGLEN]
 

Paths to y-shifted dielectric map files

char sNOsh::dielZpath[NOSH_MAXMOL][VMAX_ARGLEN]
 

Paths to z-shifted dielectric map files

NOsh_calc* sNOsh::elec[NOSH_MAXCALC]
 

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

int sNOsh::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.

char sNOsh::elecname[NOSH_MAXCALC][VMAX_ARGLEN]
 

Optional user-specified name for ELEC statement

int sNOsh::gotparm
 

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

int sNOsh::ispara
 

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

Vdata_Format sNOsh::kappafmt[NOSH_MAXMOL]
 

Kappa maps file formats

char sNOsh::kappapath[NOSH_MAXMOL][VMAX_ARGLEN]
 

Paths to kappa map files

Vdata_Format sNOsh::meshfmt[NOSH_MAXMOL]
 

Mesh fileformats

char sNOsh::meshpath[NOSH_MAXMOL][VMAX_ARGLEN]
 

Paths to mesh files

NOsh_MolFormat sNOsh::molfmt[NOSH_MAXMOL]
 

Mol files formats

char sNOsh::molpath[NOSH_MAXMOL][VMAX_ARGLEN]
 

Paths to mol files

int sNOsh::napol
 

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

int sNOsh::ncalc
 

The number of calculations in the calc array

int sNOsh::ncharge
 

Number of charge maps

int sNOsh::ndiel
 

Number of dielectric maps

int sNOsh::nelec
 

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

int sNOsh::nkappa
 

Number of kappa maps

int sNOsh::nmesh
 

Number of meshes

int sNOsh::nmol
 

Number of molecules

int sNOsh::nprint
 

How many print sections?

NOsh_ParmFormat sNOsh::parmfmt
 

Parm file format

char sNOsh::parmpath[VMAX_ARGLEN]
 

Paths to parm file

int sNOsh::parsed
 

Have we parsed an input file yet?

int sNOsh::printcalc[NOSH_MAXPRINT][NOSH_MAXPOP]
 

ELEC id (see elec2calc)

int sNOsh::printnarg[NOSH_MAXPRINT]
 

How many arguments in energy list

int sNOsh::printop[NOSH_MAXPRINT][NOSH_MAXPOP]
 

Operation id (0 = add, 1 = subtract)

NOsh_PrintType sNOsh::printwhat[NOSH_MAXPRINT]
 

What do we print:

  • 0 = energy,
  • 1 = force

int sNOsh::proc_rank
 

Processor rank in parallel calculation

int sNOsh::proc_size
 

Number of processors in parallel calculation


The documentation for this struct was generated from the following file:
Generated on Tue Apr 15 13:53:45 2008 for APBS by doxygen 1.3.4