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.
1.7.2