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

◆ bconc

double bconc

Vacc sphere density

Definition at line 139 of file apolparm.h.

◆ calcenergy

APOLparm_calcEnergy calcenergy

Energy calculation flag

Definition at line 167 of file apolparm.h.

◆ calcforce

APOLparm_calcForce calcforce

Atomic forces calculation

Definition at line 170 of file apolparm.h.

◆ dpos

double dpos

Atom position offset

Definition at line 145 of file apolparm.h.

◆ gamma

double gamma

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

Definition at line 163 of file apolparm.h.

◆ grid

double grid[3]

Grid spacing

Definition at line 133 of file apolparm.h.

◆ molid

int molid

Molecule ID to perform calculation on

Definition at line 136 of file apolparm.h.

◆ parsed

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.

◆ press

double press

Solvent pressure

Definition at line 148 of file apolparm.h.

◆ sasa

double sasa

Solvent accessible surface area for this calculation

Definition at line 175 of file apolparm.h.

◆ sav

double sav

Solvent accessible volume for this calculation

Definition at line 176 of file apolparm.h.

◆ sdens

double sdens

Vacc sphere density

Definition at line 142 of file apolparm.h.

◆ setbconc

int setbconc

Flag,

See also
bconc

Definition at line 140 of file apolparm.h.

◆ setcalcenergy

int setcalcenergy

Flag,

See also
calcenergy

Definition at line 168 of file apolparm.h.

◆ setcalcforce

int setcalcforce

Flag,

See also
calcforce

Definition at line 171 of file apolparm.h.

◆ setdpos

int setdpos

Flag,

See also
dpos

Definition at line 146 of file apolparm.h.

◆ setgamma

int setgamma

Flag,

See also
gamma

Definition at line 165 of file apolparm.h.

◆ setgrid

int setgrid

Flag,

See also
grid

Definition at line 134 of file apolparm.h.

◆ setmolid

int setmolid

Flag,

See also
molid

Definition at line 137 of file apolparm.h.

◆ setpress

int setpress

Flag,

See also
press

Definition at line 149 of file apolparm.h.

◆ setsdens

int setsdens

Flag,

See also
sdens

Definition at line 143 of file apolparm.h.

◆ setsrad

int setsrad

Flag,

See also
srad

Definition at line 155 of file apolparm.h.

◆ setsrfm

int setsrfm

Flag,

See also
srfm

Definition at line 152 of file apolparm.h.

◆ setswin

int setswin

Flag,

See also
swin

Definition at line 158 of file apolparm.h.

◆ settemp

int settemp

Flag,

See also
temp

Definition at line 161 of file apolparm.h.

◆ setwat

int setwat

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

Definition at line 180 of file apolparm.h.

◆ srad

double srad

Solvent radius

Definition at line 154 of file apolparm.h.

◆ srfm

Vsurf_Meth srfm

Surface calculation method

Definition at line 151 of file apolparm.h.

◆ swin

double swin

Cubic spline window

Definition at line 157 of file apolparm.h.

◆ temp

double temp

Temperature (in K)

Definition at line 160 of file apolparm.h.

◆ totForce

double totForce[3]

Total forces on x, y, z

Definition at line 178 of file apolparm.h.

◆ watepsilon

double watepsilon

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

Definition at line 174 of file apolparm.h.

◆ watsigma

double watsigma

Water oxygen Lennard-Jones radius (A)

Definition at line 173 of file apolparm.h.

◆ wcaEnergy

double wcaEnergy

wcaEnergy

Definition at line 177 of file apolparm.h.


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