BALL::NumericalSAS::NumericalSAS::Option Struct Reference

Option names. More...

#include <numericalSAS.h>

List of all members.

Static Public Attributes
static const String	COMPUTE_AREA
	This flag decides whether total area and area per atom will be computed (default = true).
static const String	COMPUTE_VOLUME
	This flag decides whether total volume and volume per atom will be computed (default = true).
static const String	COMPUTE_SURFACE
	This flag decides whether surface points and normals will be explicitly computed and stored in the class (default = false).
static const String	COMPUTE_SURFACE_PER_ATOM
	This flag decides whether surface points and normals per atom will be explicitly computed and stored in the class (default = false).
static const String	COMPUTE_SURFACE_MAP
	This flag decides whether a vector of (atom center, surface) per atom will be explicitly computed and stored in the class (default = false).
static const String	NUMBER_OF_POINTS
	The number of point samples per sphere.
static const String	PROBE_RADIUS
	The radius of the spherical probe used for the SAS definition.

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Detailed Description

Option names.

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Member Data Documentation

const String BALL::NumericalSAS::NumericalSAS::Option::COMPUTE_SURFACE [static]

This flag decides whether surface points and normals will be explicitly computed and stored in the class (default = false).

Please note that the normals will not have unit length, but will be scaled according such that the sum over all normal lengths yields the surface area.

const String BALL::NumericalSAS::NumericalSAS::Option::COMPUTE_SURFACE_MAP [static]

This flag decides whether a vector of (atom center, surface) per atom will be explicitly computed and stored in the class (default = false).

Please note that the normals will not have unit length, but will be scaled according such that the sum over all normal lengths yields the surface area.

const String BALL::NumericalSAS::NumericalSAS::Option::COMPUTE_SURFACE_PER_ATOM [static]

This flag decides whether surface points and normals per atom will be explicitly computed and stored in the class (default = false).

Please note that the normals will not have unit length, but will be scaled according such that the sum over all normal lengths yields the surface area.

const String BALL::NumericalSAS::NumericalSAS::Option::NUMBER_OF_POINTS [static]

The number of point samples per sphere.

Please note that this number is a lower limit, since sampling is performed through icosahedron or dodecahedron refinement that cannot produce arbitrary point numbers.