A Connected Set Algorithm for the Identification of Spatially Contiguous Regions in Crystallographic Envelopes

A simple algorithm is described for the identification of spatially contiguous regions in crystallographic envelopes. In a single pass through the grid points of the envelope map, the occupied points are assigned to a series of locally contiguous sets based on consideration of the connections within single voxels. A spatially contiguous region is identified as the union of all of the locally contiguous sets that share an element in common. Therefore, chains of spatial connectivity are traced implicitly by performing simple set operations. This algorithm has been implemented in the program CNCTDENV as part of the DEMON/ANGEL suite of density-modification programs.