sNOsh Struct Reference
[NOsh class]

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

#include <nosh.h>

Collaboration diagram for sNOsh:

[legend]

Data Fields
NOsh_calc	calc [NOSH_MAXCALC]
int	ncalc
int	nelec
int	ispara
int	proc_rank
int	proc_size
int	bogus
int	elec2calc [NOSH_MAXCALC]
int	nmol
char	molpath [NOSH_MAXMOL][VMAX_ARGLEN]
NOsh_MolFormat	molfmt [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	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]

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Detailed Description

Class for parsing fixed format input files.

Author:

Nathan Baker

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Field Documentation

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

Vdata_Format sNOsh::chargefmt[NOSH_MAXMOL]

Charge maps file formats (0=>OpenDX)

char sNOsh::chargepath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to charge map files

Vdata_Format sNOsh::dielfmt[NOSH_MAXMOL]

Dielectric maps file formats (0=>OpenDX)

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

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 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 (0=>OpenDX)

char sNOsh::kappapath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to kappa map files

NOsh_MolFormat sNOsh::molfmt[NOSH_MAXMOL]

Mol files formats

char sNOsh::molpath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to mol files

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

int sNOsh::nkappa

Number of kappa maps

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

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

• nosh.h

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