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]
int	setwat

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Detailed Description

Parameter structure for APOL-specific variables from input files.

Author:

David Gohara

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Field Documentation

double sAPOLparm::bconc

Vacc sphere density

Referenced by APOLparm_copy(), forceAPOL(), initAPOL(), Vacc_wcaEnergy(), and Vacc_wcaForceAtom().

APOLparm_calcEnergy sAPOLparm::calcenergy

Energy calculation flag

Referenced by APOLparm_copy(), energyAPOL(), initAPOL(), and printApolEnergy().

APOLparm_calcForce sAPOLparm::calcforce

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().

int sAPOLparm::parsed

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().

int sAPOLparm::setbconc

Flag,

See also:

bconc

Referenced by APOLparm_check(), APOLparm_copy(), and APOLparm_ctor2().

int sAPOLparm::setcalcenergy

Flag,

See also:

calcenergy

Referenced by APOLparm_copy().

int sAPOLparm::setcalcforce

Flag,

See also:

calcforce

Referenced by APOLparm_copy().

int sAPOLparm::setdpos

Flag,

See also:

dpos

Referenced by APOLparm_check(), APOLparm_copy(), and APOLparm_ctor2().

int sAPOLparm::setgamma

Flag,

See also:

gamma

Referenced by APOLparm_check(), APOLparm_copy(), and APOLparm_ctor2().

int sAPOLparm::setgrid

Flag,

See also:

grid

Referenced by APOLparm_check(), APOLparm_copy(), APOLparm_ctor2(), Vacc_totalSAV(), and Vacc_wcaForceAtom().

int sAPOLparm::setmolid

Flag,

See also:

molid

Referenced by APOLparm_check(), APOLparm_copy(), and APOLparm_ctor2().

int sAPOLparm::setpress

Flag,

See also:

press

Referenced by APOLparm_check(), APOLparm_copy(), and APOLparm_ctor2().

int sAPOLparm::setsdens

Flag,

See also:

sdens

Referenced by APOLparm_check(), APOLparm_copy(), and APOLparm_ctor2().

int sAPOLparm::setsrad

Flag,

See also:

srad

Referenced by APOLparm_check(), APOLparm_copy(), and APOLparm_ctor2().

int sAPOLparm::setsrfm

Flag,

See also:

srfm

Referenced by APOLparm_check(), APOLparm_copy(), and APOLparm_ctor2().

int sAPOLparm::setswin

Flag,

See also:

swin

Referenced by APOLparm_check(), APOLparm_copy(), and APOLparm_ctor2().

int sAPOLparm::settemp

Flag,

See also:

temp

Referenced by APOLparm_check(), APOLparm_copy(), and APOLparm_ctor2().

int sAPOLparm::setwat

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().

Vsurf_Meth sAPOLparm::srfm

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().

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

• apolparm.h