Parameter structure for PBAM-specific variables from input files. More...

Data Fields
PBAMparm_CalcType	type

int	parsed

double	salt

int	setsalt

char	runtype [CHR_MAXLEN]

int	setruntype

char	runname [CHR_MAXLEN]

int	setrunname

int	setrandorient

double	pbcboxlen

int	setpbcs

char	units [CHR_MAXLEN]

int	setunits

int	gridpt

int	setgridpt

char	map3dname [CHR_MAXLEN]

int	set3dmap

char	grid2Dname [PBAMPARM_MAXWRITE][CHR_MAXLEN]

char	grid2Dax [PBAMPARM_MAXWRITE][CHR_MAXLEN]

double	grid2Dloc [PBAMPARM_MAXWRITE]

int	grid2Dct

int	setgrid2Dname

char	dxname [CHR_MAXLEN]

int	setdxname

int	ntraj

int	setntraj

char	termcombine [CHR_MAXLEN]

int	settermcombine

int	diffct

char	moveType [PBAMPARM_MAXMOL][CHR_MAXLEN]

double	transDiff [PBAMPARM_MAXMOL]

double	rotDiff [PBAMPARM_MAXMOL]

int	termct

int	setterm

char	termnam [PBAMPARM_MAXWRITE][CHR_MAXLEN]

int	termnu [PBAMPARM_MAXWRITE][1]

double	termVal [PBAMPARM_MAXWRITE]

char	confil [PBAMPARM_MAXWRITE][CHR_MAXLEN]

double	conpad [PBAMPARM_MAXWRITE]

int	confilct

int	setxyz

int	xyzct [PBAMPARM_MAXMOL]

char	xyzfil [PBAMPARM_MAXMOL][PBAMPARM_MAXWRITE][CHR_MAXLEN]

Detailed Description

Parameter structure for PBAM-specific variables from input files.

Note: If you add/delete/change something in this class, the member functions – especially PBAMparm_copy – must be modified accordingly

Definition at line 105 of file pbamparm.h.

Field Documentation

int parsed

Has this structure been filled? (0 = no, 1 = yes)

Definition at line 108 of file pbamparm.h.

What type of PBAM calculation?

Definition at line 107 of file pbamparm.h.

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