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sAPOLparm Struct Reference
[APOLparm class]

Parameter structure for APOL-specific variables from input files. More...

#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]


Detailed Description

Parameter structure for APOL-specific variables from input files.

Author:
David Gohara


Field Documentation

double sAPOLparm::bconc
 

Vacc sphere density

APOLparm_calcEnergy sAPOLparm::calcenergy
 

Energy calculation flag

APOLparm_calcForce sAPOLparm::calcforce
 

Atomic forces calculation

double sAPOLparm::dpos
 

Atom position offset

double sAPOLparm::gamma
 

Surface tension for apolar energies/forces (in kJ/mol/A^2)

double sAPOLparm::grid[3]
 

Grid spacing

int sAPOLparm::molid
 

Molecule ID to perform calculation on

int sAPOLparm::parsed
 

Flag: Has this structure been filled with anything other than the default values? (0 = no, 1 = yes)

double sAPOLparm::press
 

Solvent pressure

double sAPOLparm::sasa
 

Solvent accessible surface area for this calculation

double sAPOLparm::sav
 

Solvent accessible volume for this calculation

double sAPOLparm::sdens
 

Vacc sphere density

int sAPOLparm::setbconc
 

Flag,

See also:
bconc

int sAPOLparm::setcalcenergy
 

Flag,

See also:
calcenergy

int sAPOLparm::setcalcforce
 

Flag,

See also:
calcforce

int sAPOLparm::setdpos
 

Flag,

See also:
dpos

int sAPOLparm::setgamma
 

Flag,

See also:
gamma

int sAPOLparm::setgrid
 

Flag,

See also:
grid

int sAPOLparm::setmolid
 

Flag,

See also:
molid

int sAPOLparm::setpress
 

Flag,

See also:
press

int sAPOLparm::setsdens
 

Flag,

See also:
sdens

int sAPOLparm::setsrad
 

Flag,

See also:
srad

int sAPOLparm::setsrfm
 

Flag,

See also:
srfm

int sAPOLparm::setswin
 

Flag,

See also:
swin

int sAPOLparm::settemp
 

Flag,

See also:
temp

double sAPOLparm::srad
 

Solvent radius

Vsurf_Meth sAPOLparm::srfm
 

Surface calculation method

double sAPOLparm::swin
 

Cubic spline window

double sAPOLparm::temp
 

Temperature (in K)

double sAPOLparm::totForce[3]
 

Total forces on x, y, z

double sAPOLparm::watepsilon
 

Water oxygen Lennard-Jones well depth (kJ/mol)

double sAPOLparm::watsigma
 

Water oxygen Lennard-Jones radius (A)


The documentation for this struct was generated from the following file:
Generated on Thu Jul 12 11:50:16 2007 for APBS by doxygen 1.3.4