FDPB::Default Struct Reference

Default values for FDPB options. More...

#include <poissonBoltzmann.h>

List of all members.

Static Public Attributes

const int VERBOSITY

Default verbosity level.

const bool PRINT_TIMING

Default timing verbosity.

const float SPACING

Default grid spacing.

const float BORDER

Default distance between outmost atom and border.

const float IONIC_STRENGTH

Default ionic strength of the solvent.

const float TEMPERATURE

Default temperature.

const float PROBE_RADIUS

Default probe radius.

const float ION_RADIUS

Default ionic exclusion radius.

const String BOUNDARY

Default boundary condition.

const String CHARGE_DISTRIBUTION

Default charge distribution method.

const String DIELECTRIC_SMOOTHING

Default method for dielectric smoothing.

const float SOLVENT_DC

Default solvent dielectric constant.

const float SOLUTE_DC

Default solute dielectric constant.

const float RMS_CRITERION

Default convergence criterion for RMS change.

const float MAX_CRITERION

Default convergence criterion for maximum change in potential.

const Index MAX_ITERATIONS

Default for maximum number of iterations.

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 FDPB::Default::BORDER [static]

Default distance between outmost atom and border.
Default is 4.0 Angstrom.
See also:
Option::border

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

Default boundary condition.
Default is Boundary::DIPOLE
See also:
Option::BOUNDARY
Boundary

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

Default charge distribution method.
Default is ChargeDistribution::uniform
See also:
Option::charge_distribution
ChargeDistribution

const Index 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 FDPB::Default::DIELECTRIC_SMOOTHING [static]

Default method for dielectric smoothing.
Default is DielectricSmoothing::HARMONIC
See also:
Option::DIELECTRIC_SMOOTHING
DielectricSmoothing

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

Default ionic exclusion radius.
Default is 2.0 Angstrom
See also:
Option::ION_RADIUS

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

Default ionic strength of the solvent.
Default is 0.0 mol/l
See also:
Option::IONIC_STRENGTH

const float 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 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 FDPB::Default::PRINT_TIMING [static]

Default timing verbosity.
false - don't tell anything
See also:
Option::print_timing

const float 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.
See also:
Option::PROBE_RADIUS

const float FDPB::Default::RMS_CRITERION [static]

Default convergence criterion for RMS change.
Default is 1E-5
See also:
Option::RMS_CRITERION
Option::MAX_CRITERION
Default::MAX_CRITERION

const float FDPB::Default::SOLUTE_DC [static]

Default solute dielectric constant.
Default is 2.0 (good average derive from organic solvents).
See also:
Option::SOLUTE_DC

const float FDPB::Default::SOLVENT_DC [static]

Default solvent dielectric constant.
Default is 78.0 (roughly the dielectric constant of water at 298 K)
See also:
Option::SOLVENT_DC

const float FDPB::Default::SPACING [static]

Default grid spacing.
Default grid spacing is 0.6 Angstrom.
See also:
Option::SPACING

const float FDPB::Default::TEMPERATURE [static]

Default temperature.
Default is 298.15 K
See also:
Option::TEMPERATURE

const int FDPB::Default::VERBOSITY [static]

Default verbosity level.
0 - shut up!
See also:
Option::VERBOSITY


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