Parameter structure for APOL-specific variables from input files. More...
#include <C:/Users/bake113/Desktop/Sync/Software/apbs/trunk/src/generic/apbs/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 118 of file apolparm.h.
double bconc |
Vacc sphere density
Definition at line 128 of file apolparm.h.
Energy calculation flag
Definition at line 156 of file apolparm.h.
Atomic forces calculation
Definition at line 159 of file apolparm.h.
double dpos |
Atom position offset
Definition at line 134 of file apolparm.h.
double gamma |
Surface tension for apolar energies/forces (in kJ/mol/A^2)
Definition at line 152 of file apolparm.h.
double grid[3] |
Grid spacing
Definition at line 122 of file apolparm.h.
int molid |
Molecule ID to perform calculation on
Definition at line 125 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 120 of file apolparm.h.
double press |
Solvent pressure
Definition at line 137 of file apolparm.h.
double sasa |
Solvent accessible surface area for this calculation
Definition at line 164 of file apolparm.h.
double sav |
Solvent accessible volume for this calculation
Definition at line 165 of file apolparm.h.
double sdens |
Vacc sphere density
Definition at line 131 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 169 of file apolparm.h.
double srad |
Solvent radius
Definition at line 143 of file apolparm.h.
Surface calculation method
Definition at line 140 of file apolparm.h.
double swin |
Cubic spline window
Definition at line 146 of file apolparm.h.
double temp |
Temperature (in K)
Definition at line 149 of file apolparm.h.
double totForce[3] |
Total forces on x, y, z
Definition at line 167 of file apolparm.h.
double watepsilon |
Water oxygen Lennard-Jones well depth (kJ/mol)
Definition at line 163 of file apolparm.h.
double watsigma |
Water oxygen Lennard-Jones radius (A)
Definition at line 162 of file apolparm.h.
double wcaEnergy |
wcaEnergy
Definition at line 166 of file apolparm.h.