BALL::FDPB::FDPB::Default Struct Reference

Default values for FDPB options. More...

#include <poissonBoltzmann.h>


Static Public Attributes
static const int	VERBOSITY
	Default verbosity level.
static const bool	PRINT_TIMING
	Default timing verbosity.
static const float	SPACING
	Default grid spacing.
static const float	BORDER
	Default distance between outmost atom and border.
static const float	IONIC_STRENGTH
	Default ionic strength of the solvent.
static const float	TEMPERATURE
	Default temperature.
static const float	PROBE_RADIUS
	Default probe radius.
static const float	ION_RADIUS
	Default ionic exclusion radius.
static const String	BOUNDARY
	Default boundary condition.
static const String	CHARGE_DISTRIBUTION
	Default charge distribution method.
static const String	DIELECTRIC_SMOOTHING
	Default method for dielectric smoothing.
static const float	SOLVENT_DC
	Default solvent dielectric constant.
static const float	SOLUTE_DC
	Default solute dielectric constant.
static const float	RMS_CRITERION
	Default convergence criterion for RMS change.
static const float	MAX_CRITERION
	Default convergence criterion for maximum change in potential.
static const Index	MAX_ITERATIONS
	Default for maximum number of iterations.
static const Index	CHECK_AFTER_ITERATIONS
	Default for the number of iterations between two checks for convergence.

Detailed Description

Default values for FDPB options.

These values are used by FDPB::setup methods if no options have been set.

Member Data Documentation

const float BALL::FDPB::FDPB::Default::BORDER [static]

Default distance between outmost atom and border.

Default is 4.0 Angstrom.

See also:: Option::border

const String BALL::FDPB::FDPB::Default::BOUNDARY [static]

Default boundary condition.

Default is Boundary::DIPOLE

See also:: Option::BOUNDARY
Boundary

const String BALL::FDPB::FDPB::Default::CHARGE_DISTRIBUTION [static]

Default charge distribution method.

Default is ChargeDistribution::uniform

See also:: Option::charge_distribution
ChargeDistribution

const Index BALL::FDPB::FDPB::Default::CHECK_AFTER_ITERATIONS [static]

Default for the number of iterations between two checks for convergence.

Default is 10

See also:: Option::CHECK_AFTER_ITERATIONS

const String BALL::FDPB::FDPB::Default::DIELECTRIC_SMOOTHING [static]

Default method for dielectric smoothing.

Default is DielectricSmoothing::HARMONIC

See also:: Option::DIELECTRIC_SMOOTHING
DielectricSmoothing

const float BALL::FDPB::FDPB::Default::ION_RADIUS [static]

Default ionic exclusion radius.

Default is 2.0 Angstrom

See also:: Option::ION_RADIUS

const float BALL::FDPB::FDPB::Default::IONIC_STRENGTH [static]

Default ionic strength of the solvent.

Default is 0.0 mol/l

See also:: Option::IONIC_STRENGTH

const float BALL::FDPB::FDPB::Default::MAX_CRITERION [static]

Default convergence criterion for maximum change in potential.

Default is 1E-4

See also:

Option::MAX_CRITERION

Option::RMS_CRITERION

Default::RMS_CRITERION

const Index BALL::FDPB::FDPB::Default::MAX_ITERATIONS [static]

Default for maximum number of iterations.

Default is 500. This value is inappropriate for very large grids.

See also:: Option::MAX_ITERATIONS

const bool BALL::FDPB::FDPB::Default::PRINT_TIMING [static]

Default timing verbosity.

false - don't tell anything

See also:: Option::print_timing

const float BALL::FDPB::FDPB::Default::PROBE_RADIUS [static]

Default probe radius.

The probe radius used for the creation of the solvent excluded surface of the solute. It should be the solvent radius. Default is 1.5 Angstrom for water.