Untangle
Description
Untangle is a program designed to separate overlapping diffraction patterns
from a set of crystals with slightly different orientations.
At present, the program can read x files from the
HKL Package and CCP4
MTZ files. It can
output data files from which the offending reflections have been removed. A
case study for a dataset from an aggregate with three dominant subcrystals can be
found here.
Documentation
The program archive includes HTML documentation, which you can also browse
on-line.
Downloads and Setup
The current version is 0.7 and is available as
a gzipped tar archive or
a ZIP file, licensed under the GPL (version 2).
Untangle consists of number of Python modules, which should be kept together
in one directory.
Most of the functionality does not require any setting up. However, reading MTZ files requires
an extension module to interface with the mini-MTZ library, which is available from
Kevin Cowtan's website as
mccp4.latest.tar.gz.
This archive should be placed in the Untangle directory. The command make pymmtz will
build the module Untangle requires. This only works on UNIX for the moment, and it may be necessary
to change a few variables in the Makefile.