sPBEparm Struct Reference
[PBEparm class]

Parameter structure for PBE variables from input files. More...

#include <pbeparm.h>

Data Fields
int	molid
int	setmolid
int	useDielMap
int	dielMapID
int	useKappaMap
int	kappaMapID
int	useChargeMap
int	chargeMapID
Vhal_PBEType	pbetype
int	setpbetype
Vbcfl	bcfl
int	setbcfl
int	nion
int	setnion
double	ionq [MAXION]
double	ionc [MAXION]
double	ionr [MAXION]
int	setion [MAXION]
double	pdie
int	setpdie
double	sdens
int	setsdens
double	sdie
int	setsdie
Vsurf_Meth	srfm
int	setsrfm
double	srad
int	setsrad
double	swin
int	setswin
double	temp
int	settemp
double	gamma
int	setgamma
PBEparm_calcEnergy	calcenergy
int	setcalcenergy
PBEparm_calcForce	calcforce
int	setcalcforce
int	numwrite
char	writestem [PBEPARM_MAXWRITE][VMAX_ARGLEN]
Vdata_Type	writetype [PBEPARM_MAXWRITE]
Vdata_Format	writefmt [PBEPARM_MAXWRITE]
int	writemat
int	setwritemat
char	writematstem [VMAX_ARGLEN]
int	writematflag
int	parsed

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Detailed Description

Parameter structure for PBE variables from input files.

Author:

Nathan Baker

Note:

If you add/delete/change something in this class, the member functions -- especially PBEparm_copy -- must be modified accordingly

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Field Documentation

Vbcfl sPBEparm::bcfl

Boundary condition method

PBEparm_calcEnergy sPBEparm::calcenergy

Energy calculation flag

PBEparm_calcForce sPBEparm::calcforce

Atomic forces calculation

int sPBEparm::chargeMapID

Charge distribution map ID (if used)

int sPBEparm::dielMapID

Dielectric map ID (if used)

double sPBEparm::gamma

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

double sPBEparm::ionc[MAXION]

Counterion concentrations (in M)

double sPBEparm::ionq[MAXION]

Counterion charges (in e)

double sPBEparm::ionr[MAXION]

Counterion radii (in A)

int sPBEparm::kappaMapID

Kappa map ID (if used)

int sPBEparm::molid

Molecule ID to perform calculation on

int sPBEparm::nion

Number of counterion species

int sPBEparm::numwrite

Number of write statements encountered

int sPBEparm::parsed

Has this been filled with anything other than the default values?

Vhal_PBEType sPBEparm::pbetype

Which version of the PBE are we solving?

double sPBEparm::pdie

Solute dielectric

double sPBEparm::sdens

Vacc sphere density

double sPBEparm::sdie

Solvent dielectric

int sPBEparm::setbcfl

Flag, See also: bcfl

int sPBEparm::setcalcenergy

Flag, See also: calcenergy

int sPBEparm::setcalcforce

Flag, See also: calcforce

int sPBEparm::setgamma

Flag, See also: gamma

int sPBEparm::setion[MAXION]

Flag, See also: ionq

int sPBEparm::setmolid

Flag, See also: molid

int sPBEparm::setnion

Flag, See also: nion

int sPBEparm::setpbetype

Flag, See also: pbetype

int sPBEparm::setpdie

Flag, See also: pdie

int sPBEparm::setsdens

Flag, See also: sdens

int sPBEparm::setsdie

Flag, See also: sdie

int sPBEparm::setsrad

Flag, See also: srad

int sPBEparm::setsrfm

Flag, See also: srfm

int sPBEparm::setswin

Flag, See also: swin

int sPBEparm::settemp

Flag, See also: temp

int sPBEparm::setwritemat

Flag, See also: writemat

double sPBEparm::srad

Solvent radius

Vsurf_Meth sPBEparm::srfm

Surface calculation method

double sPBEparm::swin

Cubic spline window

double sPBEparm::temp

Temperature (in K)

int sPBEparm::useChargeMap

Indicates whether we use an external charge distribution map

int sPBEparm::useDielMap

Indicates whether we use an external dielectric maps (note plural)

int sPBEparm::useKappaMap

Indicates whether we use an external kappa map

Vdata_Format sPBEparm::writefmt[PBEPARM_MAXWRITE]

File format to write data in

int sPBEparm::writemat

Write out the operator matrix? 0 => no 1 => yes

int sPBEparm::writematflag

What matrix should we write: 0 => Poisson (differential operator) 1 => Poisson-Boltzmann operator linearized around solution (if applicable)

char sPBEparm::writematstem[VMAX_ARGLEN]

File stem to write mat

char sPBEparm::writestem[PBEPARM_MAXWRITE][VMAX_ARGLEN]

File stem to write data to

Vdata_Type sPBEparm::writetype[PBEPARM_MAXWRITE]

What data to write

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

• pbeparm.h

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