BALL::FDPB::Option Struct Reference

#include <BALL/SOLVATION/poissonBoltzmann.h>


Static Public Attributes
static const String	VERBOSITY
static const String	PRINT_TIMING
static const String	SPACING
static const String	BORDER
static const String	IONIC_STRENGTH
static const String	SOLUTE_DC
static const String	SOLVENT_DC
static const String	PROBE_RADIUS
static const String	ION_RADIUS
static const String	TEMPERATURE
static const String	BOUNDARY
static const String	CHARGE_DISTRIBUTION
static const String	DIELECTRIC_SMOOTHING
static const String	OFFSET
static const String	RMS_CRITERION
static const String	MAX_CRITERION
static const String	CHECK_AFTER_ITERATIONS
static const String	MAX_ITERATIONS
static const String	LOWER
static const String	UPPER
static const String	BOUNDING_BOX_LOWER
static const String	BOUNDING_BOX_UPPER

Detailed Description

Symbolic names for option keys. This struct contains a symbolic name for each recognized key in FDPB::options.

: For each symbol the required type is given under parameters.

Member Data Documentation

const String BALL::FDPB::Option::BORDER [static]

The border of the system. Use this option to define the aumount of space left between the bounding box of the solute and the border of the cubic grid in every direction. Use units of Angstrom with this option. The default is 4 A.

See also:: Default::BORDER

Parameters:

border

float

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

Boundary condition for solving the differential equation. This parameter defines the type of boundary condition will be used for initializing the equation solver. Possible options are: zero, Debye, Coulomb, dipole and focusing. Default is dipole.

See also:: Default::BOUNDARY

Parameters:

boundary_condition

String

const String BALL::FDPB::Option::BOUNDING_BOX_LOWER [static]

The lower corner of the bounding box of the solute molecule. This option works like

See also:: LOWER for the bounding box of the solvent molecule.

Parameters:

bounding_box_lower

Vector3

const String BALL::FDPB::Option::BOUNDING_BOX_UPPER [static]

The upper corner of the bounding box of the solute molecule. This is the analogous option to

See also:: BOUNDING_BOX_LOWER.

Parameters:

bounding_box_upper

Vector3

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

Charge distribution of the system. This parameter chooses the method used for distributing charges oiver grid points. Possible methods are: trilinear and uniform. The default is uniform.

See also:: Default::BORDER

Parameters:

border

float

const String BALL::FDPB::Option::CHECK_AFTER_ITERATIONS [static]

Checking frequency. This option defines the number of iterations which will be performed without checking the criterions. The default is 10.

See also:: Default::CHECK_AFTER_ITERATIONS

Parameters:

check_after_iterations

int

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

Smoothing the dielectric constant. With this option you can choose a smoothing function for the dielectric thus permitting a smooth transition from the inside of the molecule (usually dc = 2.0) to the surrounding solvent (78.5). You have the followin options: none, uniform and harmonic. Default is none. different dielectric constant

See also:: Default::DIELECTRIC_SMOOTHING

Parameters:

dielectric_smoothing

String

const String BALL::FDPB::Option::ION_RADIUS [static]

The ion exclusion radius.

See also:: Default::ION_RADIUS

Parameters:

ion_radius

float

const String BALL::FDPB::Option::IONIC_STRENGTH [static]

The ionic strength of the salt solution This parameter defines the ionic strength of the salt solution in which the Poisson-Boltzmann calculation takes place. This parameter is given in units of mol/l. The default is 0, i. e. only a Poisson equation will be calculated.

See also:: Default::IONIC_STRENGTH

Parameters:

ionic_strength

float

const String BALL::FDPB::Option::LOWER [static]

The lower corner of the grid. This option contains the lower corner of the grid. It can be used to fix it before setting up the solver. If this option was not used for initializing the solver gtrid it contains the automatically computed lower corner after the calculation. Use a vector of Angstroms with this option.

Parameters:

lower

Vector3

const String BALL::FDPB::Option::MAX_CRITERION [static]

Define the MAX criterion. This option defines the upper limit for the residuals. If the maximum residuals are below this value and the RMS lies below rms_criterion, the iteration terminates. The default is 1e-4.

See also:: Default::MAX_CRITERION

Parameters:

max_criterion

float

const String BALL::FDPB::Option::MAX_ITERATIONS [static]

The upper limit of iterations. Use this option to define the maximum number of iterations to be performed. If the solver does not terminate when this number of iterations is reached, the calculation did not converge. The default is 500 interations.

See also:: Default::MAX_ITERATIONS

Parameters:

max_iterations

int

const String BALL::FDPB::Option::OFFSET [static]

Use an offset. This option allows to offset the wohle system by the vector defined in thos option. The calculation does not use an offset by default. Use threedimensional vectors in units of Angstrom with this option.

Parameters:

offset

Vector3

const String BALL::FDPB::Option::PRINT_TIMING [static]

Print the timing for each step.

This prints the timing (if Option::verbosity > 1) of each setup routine and the time needed to solve the equations.

: Results are also included in FDPB::results.

See also:: Default::PRINT_TIMING

Parameters:

print_timing

bool

const String BALL::FDPB::Option::PROBE_RADIUS [static]

The probe radius used for calculating the SAS of the molecule. This parameter defaults to 1.4 A (water).

See also:: Default::PROBE_RADIUS

Parameters:

probe_radius

float

const String BALL::FDPB::Option::RMS_CRITERION [static]

Define the RMS criterion. This option defines the RMS criterion in Angstrom used for terminating the iteration of the solver. If the RMS lies below rms_criterion and the maximum residuals are below max_criterion, the iteration terminates. The default is 1e-5 Angstrom.

See also:: Default::RMS_CRITERION

Parameters:

rms_criterion

float

const String BALL::FDPB::Option::SOLUTE_DC [static]

The dielectric constant of the solute. This parameter derfaults to 2.0.

See also:: Default::SOLUTE_DC

Parameters:

solute_dielectric_constant

float

const String BALL::FDPB::Option::SOLVENT_DC [static]

The dielectric constant of the solvent. This parameter defaults to 78.0.

See also:: Default::SOLVENT_DC

Parameters:

solvent_dielectric_constant

float

const String BALL::FDPB::Option::SPACING [static]

The grid spacing in Angstrom. Use this option to define the distance between a grid point and its closest neighbour in units o Angstrom. The default spacing is 0.6 A.