Data Fields

sAPOLparm Struct Reference
[APOLparm class]

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

Detailed Description

Parameter structure for APOL-specific variables from input files.

Author:
David Gohara

Definition at line 118 of file apolparm.h.


Field Documentation

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

Flag,

See also:
bconc

Definition at line 129 of file apolparm.h.

Flag,

See also:
calcenergy

Definition at line 157 of file apolparm.h.

Flag,

See also:
calcforce

Definition at line 160 of file apolparm.h.

int setdpos

Flag,

See also:
dpos

Definition at line 135 of file apolparm.h.

int setgamma

Flag,

See also:
gamma

Definition at line 154 of file apolparm.h.

int setgrid

Flag,

See also:
grid

Definition at line 123 of file apolparm.h.

int setmolid

Flag,

See also:
molid

Definition at line 126 of file apolparm.h.

int setpress

Flag,

See also:
press

Definition at line 138 of file apolparm.h.

int setsdens

Flag,

See also:
sdens

Definition at line 132 of file apolparm.h.

int setsrad

Flag,

See also:
srad

Definition at line 144 of file apolparm.h.

int setsrfm

Flag,

See also:
srfm

Definition at line 141 of file apolparm.h.

int setswin

Flag,

See also:
swin

Definition at line 147 of file apolparm.h.

int settemp

Flag,

See also:
temp

Definition at line 150 of file apolparm.h.

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.


The documentation for this struct was generated from the following file: