[phenixbb] Death by Big-ass structure
Petrus H Zwart
PHZwart at lbl.gov
Wed May 30 15:14:04 PDT 2007
Hi Ulrich, Frank,
Ralf has just placed a new version of cci_apps on our download sites
(www.phenix-online.org). It contains a new application named phenix.xmanip
(or mmtbx.xmanip if you only download the cctbx). It is basically a rewritten version of
the reindex.py script I once wrote as an example jiffy.
xmanip can read in various reflection files or mtz/cns data columns
which subsequently can be used in reindexing or other tasks.
The parameter file I send Frank a couple of days ago should still
work, even though some rearrangements have been made . Typing
should do the trick. Other options are available as well. One could
- generate map coefficients from a model (plain FC,PHIC, or sigmaA
style maps if observed data is available)
- get anomalous / isomorphous differences
- scale two datasets together
- generate symmetry mates of a model
- the 'custom' option allows you to pass in a snippet of python code
and have it executed. One has access to all datasets and molecular
model read in. You could for instance add two datasets or multiply
them if it makes you happy.
Full documentation is under way. If you have any question, please
let me know.
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