BALL::FDPB::Default

BALL::FDPB::Default Struct Reference

#include <BALL/SOLVATION/poissonBoltzmann.h>

List of all members.


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.

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

Default boundary condition. Default is Boundary::DIPOLE

See also:

Option::BOUNDARY

Boundary

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

Default charge distribution method. Default is ChargeDistribution::uniform

See also:

Option::charge_distribution

ChargeDistribution

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

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

See also:

Option::DIELECTRIC_SMOOTHING

DielectricSmoothing

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

Default ionic exclusion radius. Default is 2.0 Angstrom

See also:
Option::ION_RADIUS
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
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

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

Default timing verbosity. false - don't tell anything

See also:
Option::print_timing
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.

See also:
Option::PROBE_RADIUS
const float BALL::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 BALL::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 BALL::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 BALL::FDPB::Default::SPACING [static]

Default grid spacing. Default grid spacing is 0.6 Angstrom.

See also:
Option::SPACING
const float BALL::FDPB::Default::TEMPERATURE [static]

Default temperature. Default is 298.15 K

See also:
Option::TEMPERATURE
const int BALL::FDPB::Default::VERBOSITY [static]

Default verbosity level. 0 - shut up!

See also:
Option::VERBOSITY