APBS
1.4.1
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Parameter structure for APOL-specific variables from input files. More...
#include </builddir/build/BUILD/apbs/src/generic/apolparm.h>
Data Fields | |
int | parsed |
double | grid [3] |
int | setgrid |
int | molid |
int | setmolid |
double | bconc |
int | setbconc |
double | sdens |
int | setsdens |
double | dpos |
int | setdpos |
double | press |
int | setpress |
Vsurf_Meth | srfm |
int | setsrfm |
double | srad |
int | setsrad |
double | swin |
int | setswin |
double | temp |
int | settemp |
double | gamma |
int | setgamma |
APOLparm_calcEnergy | calcenergy |
int | setcalcenergy |
APOLparm_calcForce | calcforce |
int | setcalcforce |
double | watsigma |
double | watepsilon |
double | sasa |
double | sav |
double | wcaEnergy |
double | totForce [3] |
int | setwat |
Parameter structure for APOL-specific variables from input files.
Definition at line 129 of file apolparm.h.
double bconc |
Vacc sphere density
Definition at line 139 of file apolparm.h.
APOLparm_calcEnergy calcenergy |
Energy calculation flag
Definition at line 167 of file apolparm.h.
APOLparm_calcForce calcforce |
Atomic forces calculation
Definition at line 170 of file apolparm.h.
double dpos |
Atom position offset
Definition at line 145 of file apolparm.h.
double gamma |
Surface tension for apolar energies/forces (in kJ/mol/A^2)
Definition at line 163 of file apolparm.h.
double grid[3] |
Grid spacing
Definition at line 133 of file apolparm.h.
int molid |
Molecule ID to perform calculation on
Definition at line 136 of file apolparm.h.
int parsed |
Flag: Has this structure been filled with anything other than the default values? (0 = no, 1 = yes)
Definition at line 131 of file apolparm.h.
double press |
Solvent pressure
Definition at line 148 of file apolparm.h.
double sasa |
Solvent accessible surface area for this calculation
Definition at line 175 of file apolparm.h.
double sav |
Solvent accessible volume for this calculation
Definition at line 176 of file apolparm.h.
double sdens |
Vacc sphere density
Definition at line 142 of file apolparm.h.
int setbconc |
int setcalcenergy |
int setcalcforce |
int setdpos |
int setgamma |
int setgrid |
int setmolid |
int setpress |
int setsdens |
int setsrad |
int setsrfm |
int setswin |
int settemp |
int setwat |
Boolean for determining if a water parameter is supplied. Yes = 1, No = 0
Definition at line 180 of file apolparm.h.
double srad |
Solvent radius
Definition at line 154 of file apolparm.h.
Vsurf_Meth srfm |
Surface calculation method
Definition at line 151 of file apolparm.h.
double swin |
Cubic spline window
Definition at line 157 of file apolparm.h.
double temp |
Temperature (in K)
Definition at line 160 of file apolparm.h.
double totForce[3] |
Total forces on x, y, z
Definition at line 178 of file apolparm.h.
double watepsilon |
Water oxygen Lennard-Jones well depth (kJ/mol)
Definition at line 174 of file apolparm.h.
double watsigma |
Water oxygen Lennard-Jones radius (A)
Definition at line 173 of file apolparm.h.
double wcaEnergy |
wcaEnergy
Definition at line 177 of file apolparm.h.