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).