BALL::BindingPocketProcessor::Option Struct Reference

#include <BALL/STRUCTURE/bindingPocketProcessor.h>

Static Public Attributes
static const String	HEAVY_ONLY
	use only heavy atoms for computation More...
static const String	PARSE_INI_FILE
	try to parse ini-file More...
static const String	INI_FILE_NAME
	name of the ini-file More...
static const String	RADIUS_HYDROGEN
	atom radius of individual elements More...
static const String	RADIUS_OXYGEN
static const String	RADIUS_NITROGEN
static const String	RADIUS_CARBON
static const String	RADIUS_SULFUR
static const String	PROBE_SPHERE_RADIUS
	probe sphere radius for computation with hydrogen atoms More...
static const String	PROBE_SPHERE_RADIUS_HYDROGEN_FREE
	probe sphere radius for heavy atoms only More...
static const String	PROBE_LAYER_RADIUS
	probe radius for colision of probes in one layer More...
static const String	BURIAL_COUNT_THRESHOLD
	burial count threshold for computation with hydrogen atoms More...
static const String	BURIAL_COUNT_THRESHOLD_HYDROGEN_FREE
	burial count threshold for heavy atoms only More...
static const String	BURIAL_COUNT_RADIUS
	radius for the computation of the burial count More...
static const String	PW_SQUARE_WELL
	options for the computation of the probe weight More...
static const String	PW_GAUSSIAN_WIDTH
static const String	PW_MAX_DISTANCE
static const String	MAX_ASPS
	maximum number of active site points More...
static const String	CLASH_FACTOR
static const String	ASP_SEPERATION
	minumum distance between two active site points More...

Detailed Description

Options

Definition at line 48 of file bindingPocketProcessor.h.

Member Data Documentation

ASP_SEPERATION

const String BALL::BindingPocketProcessor::Option::ASP_SEPERATION

static

minumum distance between two active site points

Definition at line 85 of file bindingPocketProcessor.h.

BURIAL_COUNT_RADIUS

const String BALL::BindingPocketProcessor::Option::BURIAL_COUNT_RADIUS

static

radius for the computation of the burial count

Definition at line 75 of file bindingPocketProcessor.h.

BURIAL_COUNT_THRESHOLD

const String BALL::BindingPocketProcessor::Option::BURIAL_COUNT_THRESHOLD

static

burial count threshold for computation with hydrogen atoms

Definition at line 71 of file bindingPocketProcessor.h.

BURIAL_COUNT_THRESHOLD_HYDROGEN_FREE

const String BALL::BindingPocketProcessor::Option::BURIAL_COUNT_THRESHOLD_HYDROGEN_FREE

static

burial count threshold for heavy atoms only

Definition at line 73 of file bindingPocketProcessor.h.

CLASH_FACTOR

const String BALL::BindingPocketProcessor::Option::CLASH_FACTOR

static

Definition at line 83 of file bindingPocketProcessor.h.

HEAVY_ONLY

const String BALL::BindingPocketProcessor::Option::HEAVY_ONLY

static

use only heavy atoms for computation

Definition at line 51 of file bindingPocketProcessor.h.

INI_FILE_NAME

const String BALL::BindingPocketProcessor::Option::INI_FILE_NAME

static

name of the ini-file

Definition at line 55 of file bindingPocketProcessor.h.

MAX_ASPS

const String BALL::BindingPocketProcessor::Option::MAX_ASPS

static

maximum number of active site points

Definition at line 81 of file bindingPocketProcessor.h.

PARSE_INI_FILE

const String BALL::BindingPocketProcessor::Option::PARSE_INI_FILE

static

try to parse ini-file

Definition at line 53 of file bindingPocketProcessor.h.

PROBE_LAYER_RADIUS

const String BALL::BindingPocketProcessor::Option::PROBE_LAYER_RADIUS

static

probe radius for colision of probes in one layer

Definition at line 69 of file bindingPocketProcessor.h.

PROBE_SPHERE_RADIUS

const String BALL::BindingPocketProcessor::Option::PROBE_SPHERE_RADIUS

static

probe sphere radius for computation with hydrogen atoms

Definition at line 65 of file bindingPocketProcessor.h.

PROBE_SPHERE_RADIUS_HYDROGEN_FREE

const String BALL::BindingPocketProcessor::Option::PROBE_SPHERE_RADIUS_HYDROGEN_FREE

static

probe sphere radius for heavy atoms only

Definition at line 67 of file bindingPocketProcessor.h.

PW_GAUSSIAN_WIDTH

const String BALL::BindingPocketProcessor::Option::PW_GAUSSIAN_WIDTH

static

Definition at line 78 of file bindingPocketProcessor.h.

PW_MAX_DISTANCE

const String BALL::BindingPocketProcessor::Option::PW_MAX_DISTANCE

static

Definition at line 79 of file bindingPocketProcessor.h.

PW_SQUARE_WELL

const String BALL::BindingPocketProcessor::Option::PW_SQUARE_WELL

static

options for the computation of the probe weight

Definition at line 77 of file bindingPocketProcessor.h.

RADIUS_CARBON

const String BALL::BindingPocketProcessor::Option::RADIUS_CARBON

static

Definition at line 61 of file bindingPocketProcessor.h.

RADIUS_HYDROGEN

const String BALL::BindingPocketProcessor::Option::RADIUS_HYDROGEN

static

atom radius of individual elements

Definition at line 58 of file bindingPocketProcessor.h.

RADIUS_NITROGEN

const String BALL::BindingPocketProcessor::Option::RADIUS_NITROGEN

static

Definition at line 60 of file bindingPocketProcessor.h.

RADIUS_OXYGEN

const String BALL::BindingPocketProcessor::Option::RADIUS_OXYGEN

static

Definition at line 59 of file bindingPocketProcessor.h.

RADIUS_SULFUR

const String BALL::BindingPocketProcessor::Option::RADIUS_SULFUR

static

Definition at line 62 of file bindingPocketProcessor.h.