#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 | 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] |
|
Molecules for calculation (can be used in setting mesh centers |
|
The array of calculation objects corresponding to APOLAR statements read in the input file. Compare to sNOsh::calc |
|
(see elec2calc) |
|
Optional user-specified name for APOLAR statement |
|
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) |
|
The array of calculation objects corresponding to actual calculations performed by the code. Compare to sNOsh::elec |
|
Charge maps fileformats |
|
Paths to charge map files |
|
Dielectric maps file formats |
|
Paths to x-shifted dielectric map files |
|
Paths to y-shifted dielectric map files |
|
Paths to z-shifted dielectric map files |
|
The array of calculation objects corresponding to ELEC statements read in the input file. Compare to sNOsh::calc |
|
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. |
|
Optional user-specified name for ELEC statement |
|
Either have (1) or don't have (0) parm |
|
1 => is a parallel calculation, 0 => is not |
|
Kappa maps file formats |
|
Paths to kappa map files |
|
Mol files formats |
|
Paths to mol files |
|
The number of apolar statements in the input file and in the apolar array |
|
The number of calculations in the calc array |
|
Number of charge maps |
|
Number of dielectric maps |
|
The number of elec statements in the input file and in the elec array |
|
Number of kappa maps |
|
Number of molecules |
|
How many print sections? |
|
Parm file format |
|
Paths to parm file |
|
Have we parsed an input file yet? |
|
ELEC id (see elec2calc) |
|
How many arguments in energy list |
|
Operation id (0 = add, 1 = subtract) |
|
What do we print:
|
|
Processor rank in parallel calculation |
|
Number of processors in parallel calculation |