(Snoeyink; Carr, Kettner, Mascarenhas)

We apply contour trees, a data structure that computes a global description of volume data sets, to electron density maps for molecules. This research has two main parts. First, it has been important to analyze the types of artifacts that arise when interpolating density from the gridded data used by crystallographic software such as the CCP4 suite. Second, we have been developing new methods using the contour tree for automatic detection of atoms and bonds in electron density maps.