Version Mar 30, 2022
Correction of wrongly reported spot coordinates in file SPOT.nXDS for spots
comprising a singel pixel (see
Exchange of a few instructions and type declarations to make the source
code of the nXDS package strictly obeying the Fortran 90 language definition.
Version May 10, 2021
Replacement of the spot finding routine in the COLSPOT step by a more
The new input parameter
defines an upper limit for the most strongest spots accepted by COLSPOT
in any image.
New input parameter GAIN=
allows to fix the conversion factor between image pixel contents and
equivalent counts (for a pixel detector you could set GAIN=1.0).
Version Feb 14, 2019
Substantial revision of CORRECT/nXSCALE involving new data structures.
Addition of a new processing step, FILTER, for rapid recognition of
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 data 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
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
in some cases. The bias is visible predominantly at low resolution
when reflections are sampled by stills mostly at their tails
(Gleb Bourencov, email@example.com).
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
is now only used by the CORRECT step of nXDS and by nXSCALE and
has a new default value of 0.4.
are no longer used and ignored.
Improved method for estimating intensity variances based on observed
intensity values of symmetry-related reflections.
The main reflection output file
has been shortened. Equivalent reflections from all images are randomly
assigned to either one of two representatives in each parity class of
Friedel pairs and the weighted mean intensity of reflections contributing
to each representative is returned.
A new optional input parameter
is provided that contains the individual reflections from each snapshot.
Information about anomalous effects is no longer printed by the
CORRECT/nXSCALE step. For unknown reasons false positive 'significant'
anomalous signals have been reported in some cases that
could lead to confusions. The output file nXDS_ASCII.HKL always
keeps Friedel pairs separate - leaving detailed analysis to other
Correction of a rounding problem in the IDXREF step that previously
caused unnecessary program termination with the message
!!! ERROR !!! ASSERTION #1 IN "MERGTREE"
(reported by Aaron Finke).
Version Jun 25, 2018
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
are now readable by nXDS as well. As described in
section Images this required the introduction of the new
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
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
Bug correction in allocating snapshot file names.
The new input parameter
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
Version Oct 14, 2017
First release of nXDS. The package is based on
the rotation data processing program
version June 1, 2017.
Format change of file INTEGRATE.HKL
Each reflection record has now attached the running number of its image.
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page last updated: Mar 28, 2022