Molecular Surface Computation

Classes
class	BALL::GraphEdge< Vertex, Edge, Face >
class	BALL::GraphFace< Vertex, Edge, Face >
class	BALL::GraphTriangle< Vertex, Edge, Face >
class	BALL::GraphVertex< Vertex, Edge, Face >
class	BALL::ReducedSurface
class	BALL::RSComputer
class	BALL::RSEdge
class	BALL::RSFace
class	BALL::RSVertex
class	BALL::SASEdge
class	BALL::SASFace
class	BALL::SASVertex
class	BALL::SESEdge
class	BALL::SESFace
class	BALL::SESVertex
class	BALL::SolventAccessibleSurface
class	BALL::SolventExcludedSurface
class	BALL::SESComputer
class	BALL::SESSingularityCleaner
class	BALL::SurfaceProcessor
class	BALL::Triangle
class	BALL::TriangleEdge
class	BALL::TrianglePoint
class	BALL::TriangulatedSAS
class	BALL::SASTriangulator
class	BALL::TriangulatedSES
class	BALL::SESTriangulator
class	BALL::TriangulatedSurface
class	BALL::TriangulatedSphere

Functions
BALL_EXPORT float	BALL::calculateSESAtomAreas (const AtomContainer &fragment, HashMap< const Atom *, float > &atom_areas, float probe_radius=1.5)
BALL_EXPORT float	BALL::calculateSESArea (const AtomContainer &fragment, float probe_radius=1.5)
BALL_EXPORT float	BALL::calculateSESVolume (const AtomContainer &fragment, float probe_radius=1.5)

Detailed Description

Function Documentation

BALL_EXPORT float BALL::calculateSESArea	(	const AtomContainer &	fragment,
		float	probe_radius = 1.5
	)

Calculate the solvent excluded surface area analytically. This method uses the algorithm by Michael L. Connolly. ?????

Parameters

fragment	the kernel object containing the atoms
probe_radius	the probe radius used for the SAS

Returns

the SES area in

BALL_EXPORT float BALL::calculateSESAtomAreas	(	const AtomContainer &	fragment,
		HashMap< const Atom *, float > &	atom_areas,
		float	probe_radius = 1.5
	)

Calculate the solvent excluded surface area analytically. This method uses the algorithm by Michael L. Connolly. ?????

Parameters

fragment	the kernel object containing the atoms
probe_radius	the probe radius used for the SAS
atom_areas

Returns

the SES area in

BALL_EXPORT float BALL::calculateSESVolume	(	const AtomContainer &	fragment,
		float	probe_radius = 1.5
	)

Calculate the solvent excluded volume analytically. This method uses the algorithm by Michael L. Connolly. ?????

Parameters

fragment	the kernel object containing the atoms
probe_radius	the probe radius used for the SAS

Returns

the volume in