Matching selenium-atom peak positions with a different hand or origin (original) (raw)

An algorithm is described for matching and correlating two or more sets of peaks or atoms. The procedure is particularly useful for matching putative selenium atoms from a selenium-atom substructure as obtained from E maps from two or more random-atom trials. The algorithm will work for any space group except _P_1. For non-polar space groups, the procedure is relatively straightforward. For polar space groups, the calculation is performed in projection along the polar axis in order to identify potential matching peaks, and an iterative procedure is used to eliminate incorrect peaks and to calculate the displacement along the polar axis. The algorithm has been incorporated into a computer program, NANTMRF, written in Fortran 90. Less than 0.5 s are required to match 27 peaks in space group _P_21, and the output lists the correct origin, enantiomorph, symmetry operations, and provides the relative displacements between pairs of matching peaks.