Release notes
Version Feb 14, 2019
BUILT=20190214
-
Substantial revision of CORRECT/nXSCALE involving new data structures.
-
Addition of a new processing step, FILTER, for rapid recognition of
useless snapshots.
-
Expansion of compressed images by nXDS has been restricted.
In case an external library routine is specified by the
input parameter LIB=, expansion of
compressed code is now up to the user supplied reading routine.
-
Switch back to the original expression for the Lorentz correction
factor for 'still' snapshots as given in reference
Kabsch, 2014.
The change to the inverse form of the correction factor,
introduced with the BUILT=20180508 release,
was caused by a bias in the nXDS calculations
that could be compensated by inverting the Lorentz correction.
-
Increased maximum of the allowed number of connected files to
avoid potential restrictions in the use of parallel threads.
-
Improved method for determination and refinement of mosaicity.
In the INTEGRATE step all reflections are saved now which are
within 2 estimated standard
deviations of the rocking curve off from the Ewald sphere.
-
The input parameter
MINIMUM_EWALD_OFFSET_CORRECTION=
is now only used by the CORRECT step of nXDS and by nXSCALE and
has a new default value of 0.4.
-
The parameters
FRIEDEL'S_LAW=,
MERGE=
are no longer used and ignored.
Version Jun 25, 2018
BUILT=20180625
-
Extensions for dynamic linking of an external image reading routine. This
renders nXDS more independent of the technical details of future detector
image formats. All image formats accepted by
XDS
are now readable by nXDS as well. As described in
section Images this required the introduction of the new
input parameters
NAME_TEMPLATE_OF_DATA_FRAMES=,
DATA_RANGE=,
EXCLUDE_DATA_RANGE=,
LIB=.
BUILT=20180813
-
Bug correction in case of almost empty snapshot images that had caused
nXDS to collapse in the indexing step. Bug reported by Jasper van Thor.
Version Jan 30, 2018
BUILT=20180130
-
Format change of file nXDS_ASCII.HKL.
In case of unmerged final output data each reflection record has now attached
2 numbers identifying the input file (type INTEGRATE.HKL) and the image number
within the input file where the reflection was recorded.
-
nXDS now handles images obeying the definition of TIFF Revision 6.0
BUILT=20180210
-
Bug correction in allocating snapshot file names.
BUILT=20180508
-
The new input parameter
MERGE_TREE=,
effective in the IDXREF step for unknown crystals,
allows the user to select translated reciprocal lattices
for merge with the dominant one.
-
The input parameter SEPMAX= used previously has been removed.
-
Improvements in speed and accuracy for locating difference vector
clusters in the IDXREF step.
-
The previously used expression of the Lorentz factor for 'still' snapshots
was shown wrong by Gleb Bourencov (embl-hamburg). The correct form now used
is the reciprocal of expression (42) given in reference
Kabsch, 2014.
Version Oct 14, 2017
BUILT=20171216
-
First release of nXDS. The package is based on
the rotation data processing program
XDS,
version June 1, 2017.
BUILT=20180106
-
Format change of file INTEGRATE.HKL
Each reflection record has now attached the running number of its image.
© 2017-2019, MPI for Medical Research, Heidelberg
Imprint
Datenschutzhinweis.
Wolfgang.Kabsch@mpimf-heidelberg.mpg.de
page last updated: Feb 14, 2019