APBS
1.5
|
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] |
Parameter structure for PBAM-specific variables from input files.
Definition at line 105 of file pbamparm.h.
int parsed |
Has this structure been filled? (0 = no, 1 = yes)
Definition at line 108 of file pbamparm.h.
PBAMparm_CalcType type |
What type of PBAM calculation?
Definition at line 107 of file pbamparm.h.