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Dear CrystFEL users and interested crystallographers,
CrystFEL version 0.6.1 has been released. The most interesting changes
in this version are the new "prediction refinement" stage in
"indexamajig" and improvements to the scaling and post-refinement
program "partialator". There are also a couple of new indexing methods.
The prediction refinement stage improves the quality of spot prediction
and hence the initial parameter estimates of the spot partialities. It
is also able to update the central beam position.
The improvements to partialator include a significantly more stable
scaling procedure. Partialator is no longer considered experimental as
of this version, so please try it and send feedback. With the
combination of this and the new prediction refinement, many users are
already finding significant improvements in data quality. See the
release notes (link below) and the updated tutorial on the CrystFEL
website for more details.
The new indexing methods are "asdf", which is an algorithm built into
CrystFEL which therefore requires no external programs, and
"mosflm-cell" which uses the prior unit cell algorithm in recent (7.2.0
or later) versions of mosflm. "mosflm-cell" is now the default
behaviour for mosflm - if it doesn't work for you, explicitly specify
"mosflm-nocell" to restore the old behaviour.
In addition, there are many smaller improvements, new features and bug
fixes.
Thanks for all of your past and future feedback and contributions, and
your continued use of CrystFEL. As ever, please contact me directly if
you would prefer to be unsubscribed from this mailing list.
CrystFEL website:
http://www.desy.de/~twhite/crystfel
Release notes for version 0.6.1:
http://www.desy.de/~twhite/crystfel/relnotes-0.6.1
CrystFEL tutorial:
http://www.desy.de/~twhite/crystfel/tutorial
Tom
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