sNOsh Struct Reference
[NOsh class]

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

#include <nosh.h>

Collaboration diagram for sNOsh:

Data Fields
NOsh_calc *	calc [NOSH_MAXCALC]
int	ncalc
NOsh_calc *	elec [NOSH_MAXCALC]
int	nelec
NOsh_calc *	apol [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]
Valist *	alist [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

Referenced by NOsh_ctor2(), NOsh_setupApolCalc(), and NOsh_setupElecCalc().

NOsh_calc* sNOsh::apol[NOSH_MAXCALC]

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

Referenced by NOsh_ctor2(), NOsh_dtor2(), and NOsh_setupApolCalc().

int sNOsh::apol2calc[NOSH_MAXCALC]

(see elec2calc)

Referenced by main(), NOsh_apol2calc(), NOsh_setupApolCalc(), printApolEnergy(), and printApolForce().

char sNOsh::apolname[NOSH_MAXCALC][VMAX_ARGLEN]

Optional user-specified name for APOLAR statement

Referenced by main(), printApolEnergy(), and printApolForce().

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)

Referenced by energyFE(), energyMG(), forceMG(), printFEPARM(), setPartMG(), solveMG(), writedataFE(), writedataFlat(), writedataMG(), writedataXML(), and writematMG().

NOsh_calc* sNOsh::calc[NOSH_MAXCALC]

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

Referenced by energyFE(), energyMG(), main(), NOsh_ctor2(), NOsh_dtor2(), NOsh_getCalc(), printApolEnergy(), printApolForce(), printElecEnergy(), printElecForce(), printEnergy(), printForce(), returnEnergy(), writedataFlat(), and writedataXML().

Vdata_Format sNOsh::chargefmt[NOSH_MAXMOL]

Charge maps fileformats

Referenced by loadChargeMaps(), and NOsh_getChargefmt().

char sNOsh::chargepath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to charge map files

Referenced by loadChargeMaps(), and NOsh_getChargepath().

Vdata_Format sNOsh::dielfmt[NOSH_MAXMOL]

Dielectric maps file formats

Referenced by loadDielMaps(), and NOsh_getDielfmt().

char sNOsh::dielXpath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to x-shifted dielectric map files

Referenced by loadDielMaps(), and NOsh_getDielXpath().

char sNOsh::dielYpath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to y-shifted dielectric map files

Referenced by loadDielMaps(), and NOsh_getDielYpath().

char sNOsh::dielZpath[NOSH_MAXMOL][VMAX_ARGLEN]

Paths to z-shifted dielectric map files

Referenced by loadDielMaps(), and NOsh_getDielZpath().

NOsh_calc* sNOsh::elec[NOSH_MAXCALC]

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

Referenced by NOsh_ctor2(), NOsh_dtor2(), and NOsh_setupElecCalc().

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.

Referenced by main(), NOsh_elec2calc(), NOsh_setupElecCalc(), printElecEnergy(), printElecForce(), printEnergy(), printForce(), returnEnergy(), writedataFlat(), and writedataXML().