APBS  1.4.1
sAPOLparm Struct Reference

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

#include </builddir/build/BUILD/apbs/src/generic/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 129 of file apolparm.h.

Field Documentation

double bconc

Vacc sphere density

Definition at line 139 of file apolparm.h.

APOLparm_calcEnergy calcenergy

Energy calculation flag

Definition at line 167 of file apolparm.h.

APOLparm_calcForce calcforce

Atomic forces calculation

Definition at line 170 of file apolparm.h.

double dpos

Atom position offset

Definition at line 145 of file apolparm.h.

double gamma

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

Definition at line 163 of file apolparm.h.

double grid[3]

Grid spacing

Definition at line 133 of file apolparm.h.

int molid

Molecule ID to perform calculation on

Definition at line 136 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 131 of file apolparm.h.

double press

Solvent pressure

Definition at line 148 of file apolparm.h.

double sasa

Solvent accessible surface area for this calculation

Definition at line 175 of file apolparm.h.

double sav

Solvent accessible volume for this calculation

Definition at line 176 of file apolparm.h.

double sdens

Vacc sphere density

Definition at line 142 of file apolparm.h.

int setbconc

Flag,

See also
bconc

Definition at line 140 of file apolparm.h.

int setcalcenergy

Flag,

See also
calcenergy

Definition at line 168 of file apolparm.h.

int setcalcforce

Flag,

See also
calcforce

Definition at line 171 of file apolparm.h.

int setdpos

Flag,

See also
dpos

Definition at line 146 of file apolparm.h.

int setgamma

Flag,

See also
gamma

Definition at line 165 of file apolparm.h.

int setgrid

Flag,

See also
grid

Definition at line 134 of file apolparm.h.

int setmolid

Flag,

See also
molid

Definition at line 137 of file apolparm.h.

int setpress

Flag,

See also
press

Definition at line 149 of file apolparm.h.

int setsdens

Flag,

See also
sdens

Definition at line 143 of file apolparm.h.

int setsrad

Flag,

See also
srad

Definition at line 155 of file apolparm.h.

int setsrfm

Flag,

See also
srfm

Definition at line 152 of file apolparm.h.

int setswin

Flag,

See also
swin

Definition at line 158 of file apolparm.h.

int settemp

Flag,

See also
temp

Definition at line 161 of file apolparm.h.

int setwat

Boolean for determining if a water parameter is supplied. Yes = 1, No = 0

Definition at line 180 of file apolparm.h.

double srad

Solvent radius

Definition at line 154 of file apolparm.h.

Vsurf_Meth srfm

Surface calculation method

Definition at line 151 of file apolparm.h.

double swin

Cubic spline window

Definition at line 157 of file apolparm.h.

double temp

Temperature (in K)

Definition at line 160 of file apolparm.h.

double totForce[3]

Total forces on x, y, z

Definition at line 178 of file apolparm.h.

double watepsilon

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

Definition at line 174 of file apolparm.h.

double watsigma

Water oxygen Lennard-Jones radius (A)

Definition at line 173 of file apolparm.h.

double wcaEnergy

wcaEnergy

Definition at line 177 of file apolparm.h.


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