APBS 3.0.0
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Parameter structure for PBAM-specific variables from input files. More...
#include </builddir/build/BUILD/apbs-3.0.0-build/apbs-3.0.0/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.
char confil[PBAMPARM_MAXWRITE][CHR_MAXLEN] |
Definition at line 175 of file pbamparm.h.
int confilct |
Definition at line 177 of file pbamparm.h.
double conpad[PBAMPARM_MAXWRITE] |
Definition at line 176 of file pbamparm.h.
int diffct |
Definition at line 164 of file pbamparm.h.
char dxname[CHR_MAXLEN] |
Definition at line 152 of file pbamparm.h.
char grid2Dax[PBAMPARM_MAXWRITE][CHR_MAXLEN] |
Definition at line 146 of file pbamparm.h.
int grid2Dct |
Definition at line 148 of file pbamparm.h.
double grid2Dloc[PBAMPARM_MAXWRITE] |
Definition at line 147 of file pbamparm.h.
char grid2Dname[PBAMPARM_MAXWRITE][CHR_MAXLEN] |
Definition at line 145 of file pbamparm.h.
int gridpt |
Definition at line 137 of file pbamparm.h.
char map3dname[CHR_MAXLEN] |
Definition at line 141 of file pbamparm.h.
char moveType[PBAMPARM_MAXMOL][CHR_MAXLEN] |
Definition at line 165 of file pbamparm.h.
int ntraj |
Definition at line 158 of file pbamparm.h.
int parsed |
Has this structure been filled? (0 = no, 1 = yes)
Definition at line 108 of file pbamparm.h.
double pbcboxlen |
Definition at line 126 of file pbamparm.h.
double rotDiff[PBAMPARM_MAXMOL] |
Definition at line 167 of file pbamparm.h.
char runname[CHR_MAXLEN] |
Definition at line 119 of file pbamparm.h.
char runtype[CHR_MAXLEN] |
Definition at line 115 of file pbamparm.h.
double salt |
Definition at line 111 of file pbamparm.h.
int set3dmap |
Definition at line 142 of file pbamparm.h.
int setdxname |
Definition at line 153 of file pbamparm.h.
int setgrid2Dname |
Definition at line 149 of file pbamparm.h.
int setgridpt |
Definition at line 138 of file pbamparm.h.
int setntraj |
Definition at line 159 of file pbamparm.h.
int setpbcs |
Definition at line 127 of file pbamparm.h.
int setrandorient |
Definition at line 123 of file pbamparm.h.
int setrunname |
Definition at line 120 of file pbamparm.h.
int setruntype |
Definition at line 116 of file pbamparm.h.
int setsalt |
Definition at line 112 of file pbamparm.h.
int setterm |
Definition at line 170 of file pbamparm.h.
int settermcombine |
Definition at line 162 of file pbamparm.h.
int setunits |
Definition at line 131 of file pbamparm.h.
int setxyz |
Definition at line 179 of file pbamparm.h.
char termcombine[CHR_MAXLEN] |
Definition at line 161 of file pbamparm.h.
int termct |
Definition at line 169 of file pbamparm.h.
char termnam[PBAMPARM_MAXWRITE][CHR_MAXLEN] |
Definition at line 172 of file pbamparm.h.
int termnu[PBAMPARM_MAXWRITE][1] |
Definition at line 173 of file pbamparm.h.
double termVal[PBAMPARM_MAXWRITE] |
Definition at line 174 of file pbamparm.h.
double transDiff[PBAMPARM_MAXMOL] |
Definition at line 166 of file pbamparm.h.
PBAMparm_CalcType type |
What type of PBAM calculation?
Definition at line 107 of file pbamparm.h.
char units[CHR_MAXLEN] |
Definition at line 130 of file pbamparm.h.
int xyzct[PBAMPARM_MAXMOL] |
Definition at line 180 of file pbamparm.h.
char xyzfil[PBAMPARM_MAXMOL][PBAMPARM_MAXWRITE][CHR_MAXLEN] |
Definition at line 181 of file pbamparm.h.