APBS 3.0.0
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Data Fields
sPBAMparm Struct Reference
PBAMparm class

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]
 

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

◆ confil

char confil[PBAMPARM_MAXWRITE][CHR_MAXLEN]

Definition at line 175 of file pbamparm.h.

◆ confilct

int confilct

Definition at line 177 of file pbamparm.h.

◆ conpad

double conpad[PBAMPARM_MAXWRITE]

Definition at line 176 of file pbamparm.h.

◆ diffct

int diffct

Definition at line 164 of file pbamparm.h.

◆ dxname

char dxname[CHR_MAXLEN]

Definition at line 152 of file pbamparm.h.

◆ grid2Dax

char grid2Dax[PBAMPARM_MAXWRITE][CHR_MAXLEN]

Definition at line 146 of file pbamparm.h.

◆ grid2Dct

int grid2Dct

Definition at line 148 of file pbamparm.h.

◆ grid2Dloc

double grid2Dloc[PBAMPARM_MAXWRITE]

Definition at line 147 of file pbamparm.h.

◆ grid2Dname

char grid2Dname[PBAMPARM_MAXWRITE][CHR_MAXLEN]

Definition at line 145 of file pbamparm.h.

◆ gridpt

int gridpt

Definition at line 137 of file pbamparm.h.

◆ map3dname

char map3dname[CHR_MAXLEN]

Definition at line 141 of file pbamparm.h.

◆ moveType

char moveType[PBAMPARM_MAXMOL][CHR_MAXLEN]

Definition at line 165 of file pbamparm.h.

◆ ntraj

int ntraj

Definition at line 158 of file pbamparm.h.

◆ parsed

int parsed

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

Definition at line 108 of file pbamparm.h.

◆ pbcboxlen

double pbcboxlen

Definition at line 126 of file pbamparm.h.

◆ rotDiff

double rotDiff[PBAMPARM_MAXMOL]

Definition at line 167 of file pbamparm.h.

◆ runname

char runname[CHR_MAXLEN]

Definition at line 119 of file pbamparm.h.

◆ runtype

char runtype[CHR_MAXLEN]

Definition at line 115 of file pbamparm.h.

◆ salt

double salt

Definition at line 111 of file pbamparm.h.

◆ set3dmap

int set3dmap

Definition at line 142 of file pbamparm.h.

◆ setdxname

int setdxname

Definition at line 153 of file pbamparm.h.

◆ setgrid2Dname

int setgrid2Dname

Definition at line 149 of file pbamparm.h.

◆ setgridpt

int setgridpt

Definition at line 138 of file pbamparm.h.

◆ setntraj

int setntraj

Definition at line 159 of file pbamparm.h.

◆ setpbcs

int setpbcs

Definition at line 127 of file pbamparm.h.

◆ setrandorient

int setrandorient

Definition at line 123 of file pbamparm.h.

◆ setrunname

int setrunname

Definition at line 120 of file pbamparm.h.

◆ setruntype

int setruntype

Definition at line 116 of file pbamparm.h.

◆ setsalt

int setsalt

Definition at line 112 of file pbamparm.h.

◆ setterm

int setterm

Definition at line 170 of file pbamparm.h.

◆ settermcombine

int settermcombine

Definition at line 162 of file pbamparm.h.

◆ setunits

int setunits

Definition at line 131 of file pbamparm.h.

◆ setxyz

int setxyz

Definition at line 179 of file pbamparm.h.

◆ termcombine

char termcombine[CHR_MAXLEN]

Definition at line 161 of file pbamparm.h.

◆ termct

int termct

Definition at line 169 of file pbamparm.h.

◆ termnam

char termnam[PBAMPARM_MAXWRITE][CHR_MAXLEN]

Definition at line 172 of file pbamparm.h.

◆ termnu

int termnu[PBAMPARM_MAXWRITE][1]

Definition at line 173 of file pbamparm.h.

◆ termVal

double termVal[PBAMPARM_MAXWRITE]

Definition at line 174 of file pbamparm.h.

◆ transDiff

double transDiff[PBAMPARM_MAXMOL]

Definition at line 166 of file pbamparm.h.

◆ type

PBAMparm_CalcType type

What type of PBAM calculation?

Definition at line 107 of file pbamparm.h.

◆ units

char units[CHR_MAXLEN]

Definition at line 130 of file pbamparm.h.

◆ xyzct

int xyzct[PBAMPARM_MAXMOL]

Definition at line 180 of file pbamparm.h.

◆ xyzfil

char xyzfil[PBAMPARM_MAXMOL][PBAMPARM_MAXWRITE][CHR_MAXLEN]

Definition at line 181 of file pbamparm.h.

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