#include <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 | totForce [3] |
| int | setwat |
| double sAPOLparm::bconc |
Vacc sphere density
Referenced by APOLparm_copy(), forceAPOL(), initAPOL(), Vacc_wcaEnergy(), and Vacc_wcaForceAtom().
Energy calculation flag
Referenced by APOLparm_copy(), energyAPOL(), initAPOL(), and printApolEnergy().
Atomic forces calculation
Referenced by APOLparm_copy(), forceAPOL(), initAPOL(), and printApolForce().
| double sAPOLparm::dpos |
Atom position offset
Referenced by APOLparm_copy(), forceAPOL(), and initAPOL().
| double sAPOLparm::gamma |
Surface tension for apolar energies/forces (in kJ/mol/A^2)
Referenced by APOLparm_copy(), energyAPOL(), forceAPOL(), initAPOL(), and printApolEnergy().
| double sAPOLparm::grid[3] |
Grid spacing
Referenced by APOLparm_copy(), Vacc_totalSAV(), and Vacc_wcaForceAtom().
| int sAPOLparm::molid |
Molecule ID to perform calculation on
Referenced by APOLparm_copy(), and main().
Flag: Has this structure been filled with anything other than the default values? (0 = no, 1 = yes)
Referenced by APOLparm_check(), APOLparm_copy(), and APOLparm_ctor2().
| double sAPOLparm::press |
Solvent pressure
Referenced by APOLparm_copy(), energyAPOL(), forceAPOL(), initAPOL(), and printApolEnergy().
| double sAPOLparm::sasa |
Solvent accessible surface area for this calculation
Referenced by APOLparm_copy(), APOLparm_ctor2(), initAPOL(), and printApolEnergy().
| double sAPOLparm::sav |
Solvent accessible volume for this calculation
Referenced by APOLparm_copy(), APOLparm_ctor2(), initAPOL(), and printApolEnergy().
| double sAPOLparm::sdens |
Vacc sphere density
Referenced by APOLparm_copy(), and initAPOL().
Flag,
Referenced by APOLparm_check(), APOLparm_copy(), APOLparm_ctor2(), Vacc_totalSAV(), and Vacc_wcaForceAtom().
Boolean for determining if a water parameter is supplied. Yes = 1, No = 0
Referenced by APOLparm_copy(), APOLparm_ctor2(), initAPOL(), Vacc_wcaEnergy(), and Vacc_wcaForceAtom().
| double sAPOLparm::srad |
Solvent radius
Referenced by APOLparm_copy(), forceAPOL(), initAPOL(), and Vacc_wcaForceAtom().
Surface calculation method
Referenced by APOLparm_copy().
| double sAPOLparm::swin |
Cubic spline window
Referenced by APOLparm_copy().
| double sAPOLparm::temp |
Temperature (in K)
Referenced by APOLparm_copy(), and printApolForce().
| double sAPOLparm::totForce[3] |
wcaEnergy Total forces on x, y, z
Referenced by APOLparm_copy(), and APOLparm_ctor2().
| double sAPOLparm::watepsilon |
Water oxygen Lennard-Jones well depth (kJ/mol)
Referenced by initAPOL(), and Vacc_wcaForceAtom().
| double sAPOLparm::watsigma |
Water oxygen Lennard-Jones radius (A)
Referenced by initAPOL(), and Vacc_wcaForceAtom().
1.5.7.1