Geometric property processors.
[Molecular Structure]

The applicators, processors, and collectors described in this chapter are used to extract geometric properties out of a given molecular object or to extract parts of these objects according to their geometric properties. More...

Classes
class	BoundingBoxProcessor
	Bounding box creating processor. More...
class	GeometricCenterProcessor
	Calculates the geometric center of a given Composite object. More...
class	FragmentDistanceCollector
	Collects all MolecularFragments that are close enough to another molecular fragment. More...
class	TranslationProcessor
	Translation processor. More...
Angle Calculation
BALL_EXPORT Angle	calculateTorsionAngle (const Atom &a1, const Atom &a2, const Atom &a3, const Atom &a4) throw (Exception::IllegalPosition)
	Calculate the torsion angle between four atoms.
BALL_EXPORT Angle	calculateBondAngle (const Atom &a1, const Atom &a2, const Atom &a3) throw (Exception::IllegalPosition)
	Calculate the bond angle between three atoms.

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Detailed Description

The applicators, processors, and collectors described in this chapter are used to extract geometric properties out of a given molecular object or to extract parts of these objects according to their geometric properties.

Using the BoundingBoxProcessor , the bounding box of a given molecular object can be calculated. The bounding box is represented by the lowest and highest coordinates occuring in the molecular object, i.e. the bounding box is the smallest rectangular box (with sides parallel to the coordinate axes) that encloses all atoms in the molecular object.

The GeometricCenterProcessor calculates the geometric center of all atoms contained in the molecular object it is applied to.

With the aid of the FragmentDistanceCollector it is possible to collect all molecular fragments that are within a given distance from a certain fragment. This is useful to extract the relevant molecular environment (e.g. to examin a binding site).