APBS  1.5
sPBAMparm Struct Reference

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

#include </builddir/build/BUILD/apbs-pdb2pqr-apbs-1.5/apbs/src/generic/pbamparm.h>

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.

Author
Andrew Stevens, Kyle Monson
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

◆ parsed

int parsed

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

Definition at line 108 of file pbamparm.h.

◆ type

What type of PBAM calculation?

Definition at line 107 of file pbamparm.h.


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