BALL::FDPB::Default Struct Reference

#include <BALL/SOLVATION/poissonBoltzmann.h>

Static Public Attributes
static const int	VERBOSITY
static const bool	PRINT_TIMING
static const float	SPACING
static const float	BORDER
static const float	IONIC_STRENGTH
static const float	TEMPERATURE
static const float	PROBE_RADIUS
static const float	ION_RADIUS
static const String	BOUNDARY
static const String	CHARGE_DISTRIBUTION
static const String	DIELECTRIC_SMOOTHING
static const float	SOLVENT_DC
static const float	SOLUTE_DC
static const float	RMS_CRITERION
static const float	MAX_CRITERION
static const Index	MAX_ITERATIONS
static const Index	CHECK_AFTER_ITERATIONS

Detailed Description

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

Definition at line 501 of file poissonBoltzmann.h.

Member Data Documentation

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

Default distance between outmost atom and border. Default is 4.0 Angstrom.

See also:: Option::border

Definition at line 525 of file poissonBoltzmann.h.

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

Default boundary condition. Default is Boundary::DIPOLE

See also:: Option::BOUNDARY; Boundary

Definition at line 558 of file poissonBoltzmann.h.

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

Default charge distribution method. Default is ChargeDistribution::uniform

See also:: Option::charge_distribution; ChargeDistribution

Definition at line 565 of file poissonBoltzmann.h.

const Index BALL::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

Definition at line 613 of file poissonBoltzmann.h.

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

Default method for dielectric smoothing. Default is DielectricSmoothing::HARMONIC

See also:: Option::DIELECTRIC_SMOOTHING; DielectricSmoothing

Definition at line 572 of file poissonBoltzmann.h.

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

Default ionic exclusion radius. Default is 2.0 Angstrom

See also:: Option::ION_RADIUS

Definition at line 551 of file poissonBoltzmann.h.

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

Default ionic strength of the solvent. Default is 0.0 mol/l

See also:: Option::IONIC_STRENGTH

Definition at line 531 of file poissonBoltzmann.h.

const float BALL::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

Definition at line 600 of file poissonBoltzmann.h.

const Index BALL::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

Definition at line 607 of file poissonBoltzmann.h.

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

Default timing verbosity. false - don't tell anything

See also:: Option::print_timing

Definition at line 513 of file poissonBoltzmann.h.

const float BALL::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.