Molecular Surface Computation
[Molecular Structure]


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)

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 $\AA^2$
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 $\AA^2$
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 $\AA^3$