Release Notes - autoPROC 1.0.2 (19 June 2013)

This is the third autoPROC release in the 1.0.X: autoPROC 1.0.2 (19 June 2013). It is based on the previous 1.0.0 releases and available to academic.

Any feedback and remarks should be send to the autoPROC developers: <proc-develop@GlobalPhasing.com>


###################################################################
#
# Copyright  (C) 2005-2013 by Global Phasing Limited
#
#            All rights reserved.
#
#            This software is proprietary to and embodies the confidential
#            technology of Global Phasing Limited (GPhL). Possession, use,
#            duplication or dissemination of the software is authorised
#            only pursuant to a valid written licence from GPhL.
#
# Authors:   G. Bricogne, C. Flensburg, P. Keller, W. Paciorek,
#            A. Sharff, O. Smart, C. Vonrhein, T. Womack
#
# Reference: C. Vonrhein, C. Flensburg, P. Keller, A. Sharff,
#            O. Smart, W. Paciorek, T. Womack & G. Bricogne
#            (2011). Data processing and analysis with the autoPROC
#            toolbox. Acta Crystallogr D 67, 293-302.
#
###################################################################

===================================================================
 Changes relative to 1.0.1                             19 June 2013
===================================================================

===
=== New features:
===

 Indexing:

   * When entering 'iterative indexing', also plot number of spots
     against images for all significant solutions (as fraction into
     run_idxref_spot_hkl_histfrc.png or as absolute values in
     run_idxref_spot_hkl_hist.png).

     A new parameter RunIdxref_SpotVersusImage_MinFrac (default=0.05)
     determines the significance level for lattices (with the default
     at least 5% of the number of spots for the most populated
     lattice).

   * Added feature to run new 'anaspot' program (which analyses
     SPOT.XDS files for ice-rings etc): if we have non-default
     resolution limits given by the user we need to intervene between
     the COLSPOT and the IDXREF stage. Calling anaspot will limit the
     found spots to the set resolution based on the current, idealised
     geometry.

 High-resolution criteria:

   * Implemented CC1/2 calculation according to Karplus & Diederichs
     (2012) paper.

     Final CC1/2 criteria to determine adequate high-resolution cutoff
     defaults to 0.3 (since 0.1 is too optimistic given the intrinsic
     noise a change in random seed already shows).

 Analysis:

   * Added plot combining divergence and mosaicity (since they are
     often related in interesting ways): this will not only print the
     estimated values (per image), but also the finally used values
     for the center region of the detector.

   * MTZANA tool for analysing (merged) MTZ files (MRFANA is the
     equivalent program for unmerged, multi-record MTZ files): added
     command-line arguments -colcmpl and -nocolcmpl to print (or not)
     completeness per column (for the resolution range of that column).

   * New tool (MTZANA) to provide very similar functionality to CCP4s
     MTZDUMP program - without some of the limitations in output
     format, that often make it difficult to parse the information
     correctly.

===
=== Changes:
===

 High-resolution criteria:

   * New set of defaults - same as previous HighRes2 macro:

      setvar ScaleAnaRmergeCut_123       "99.9999:99.9999"
      setvar ScaleAnaISigmaCut_123       "0.1:0.1 0.5:0.5 0.5:1.0 1.0:2.0"
      setvar ScaleAnaRpimallCut_123      "99.9999:99.9999 0.9:0.9 0.8:0.8 0.6:0.6"
      setvar ScaleAnaRmeasallCut_123     "99.9999:99.9999"
      setvar ScaleAnaCompletenessCut_123 "0.0:0.0"
      setvar ScaleAnaCChalfCut_123       "-1.0:-1.0 0.0:0.0 0.3:0.3"

     This means that Rmerge, Rmeas and Completeness are being
     ignored as a high-resolution cutoff-criterion. Rpim and CC1/2
     are used very conservatively - and I/sigI (>= 2.0) is the main
     one.

===
=== Improvements:
===

 XDS support:

   * Put XDS parameters FIXED_SCALE_FACTOR and
     DATA_RANGE_FIXED_SCALE_FACTOR under XDS version control since
     availability depends on exact XDS version.

   * support for XDS version "March 30, 2013":

     - changes to format of XPARM.XDS file (contains all experiment
       settings): depending on the XDS version used, files generated
       by autoPROC will also follow the relevant format of this
       version.

     - additional keywords

     - changes to format of INTEGRATE.HKL (contains raw integrated
       intensities)

     - changes to various output log-files (mainly relevant to
       autoPROC are IDXREF.LP, INTEGRATE.LP)

     - changes in format of SPOT.XDS (contains list of found spots for
       indexing)

     - better versioning done by XDS (not just a version date, but now
       also a BUILT date is reported by XDS programs)

 Beamline/Instrument support:

   * Support for Pilatus images following the latest version of header
     specifications 1.3. See also

       https://www.dectris.com/technical_pilatus.html

   * Support for ALS 12.3.1 (SIBYLS) beamline. See also
     http://bl1231.als.lbl.gov/. Required settings (as of 201212) are:

     * 2-theta rotates opposite to the rotation axis:
       autoPROC_TwoThetaAxis="-1 0 0"

     * beam centre in header needs transforming:
       BeamCentreFrom="header:x,-y"

     * need to deal with beam centre in header stored including the
       2-theta offset: imginfo="imginfo_ALS_12.3.1.sh"

     Running with

       process -M Als1231 ...

     should be sufficient.

   * Support for ALS 8.3.1 beamline: macro (Als831) and imginfo jiffy
     (imginfo_ALS_8.3.1.sh). Running with

       process -M Als831 ...

     should be sufficient.

   * Support for Pilatus 6M images from ID29@ESRF: these are marked as
     'omega' scans while the current mini-CBF header from Dectris
     doesn't provide a specific Omega value. By using the EsrfId29
     macro (-M EsrfId29) an appropriate override jiffy is called to
     dynamically correct those headers.

 Image file handling:

   * to enable handling of compressed (gz and bz2) images
     automatically, the new parameter FindImages_AllowCompressedImages
     should be set to "yes".

     Note: it might be a good idea to limit the number of threads for
     XDS if using this - otherwise there will be a lot of disk I/O
     (uncompression on-the-fly) by the XDS program, e.g with

       process autoPROC_XdsKeyword_MAXIMUM_NUMBER_OF_PROCESSORS=2 ...

     Please note that 'imginfo' can already work on compressed images
     directly.

 Spacegroup determination:

   * Extract scores for each symmetry element from the POINTLESS
     analysis: this will make it easier to detect lower symmetries
     (like pseudo-orthogonal monoclinic etc).

 Scaling:

   * Changes in MRFANA (analysis of unmerged reflection files) to work
     around Pointless/Aimless bug: currently these programs write
     incorrect information into the MTZ header (Laue group instead of
     Point group) which results in wrong setup of asymmetric-unit
     handling for reflection indices - which in turn results in
     incorrect handling of anomalous statistics calculations.

   * Changed autoPROC_ExcludeBadBatchesFromCycle from 2 to 3: to avoid
     excluding batches to early when scale factors, error-model and
     high-resolution limit are still being adjusted.

   * Changed parameter AutoProcScaleMinimumCycles from 2 to 4 to do at
     least 4 scaling cycles.

   * Also extract recommended anisotropic high resolution limits from
     AIMLESS (based on I/sigI > 2.0 and CC1/2 > 0.5 criteria.

   * When running with AIMLESS (default) we will allow wider gaps
     between batches (before classifying them as separate runs): this
     is mainly useful when dealing with fine-sliced data where
     sometimes no reflection is assigned to an intermediate image
     (therefore creating a gap). Therefore, the parameter
     AutoProcScaleMaxAllowedGapSize defaults to 5 with AIMLESS and 0
     otherwise.

   * New option AutoProcScaleSetInitialHighRes (default = no) to apply
     an initial high-resolution cutoff based on <I/sigI> of -0.2 (set
     by parameter AutoProcScaleSetInitialHighResIsigI) in the final
     shell. This should ensure that scaling doesn't fail because it
     sees a very large number of supposed spots that are actually pure
     noise - eg if the crystal-detector distance was set to a
     massively over-optimistic value.

   * We now also accept -Reso or -R instead of the standard -reso for
     setting resolution limits on the command-line.

   * When stopping (due to existing files that would otherwise be
     re-used and/or overwritten), also give a list of files that cause
     that error. This will make it easier for the user to remove those
     if wanted.

   * Create additional plots using "ana_aimless" command (in PNG
     format via gnuplot) that are useful: scaling B-factor (vs
     image/batch) and Rmerge (vs image/batch). The name of the created
     output files (prefix; default = "ana_aimless") can be set with
     the new (optional) argument -o.

   * Write script (aP_scale.sh) with actually used commands run: this
     should make it easier for a user to re-run the final scaling
     step.

   * Added parameter XdsScaleRunMultipleCriteria (default=no):
     additional scaling-only runs (in new aP_scale.sh) are thus
     switched off or on.

   * Using new MTZANA program instead of MTZDUMP: faster, better
     formatting and under our control (so easier to react and avoid
     surprises).

 Analysis:

   * Major reworking of the 'mkmovie' command (see -h output for
     details): usage of ffmpeg/avconv for encoding and MOSFLM/ADXV for
     image-generation still needs some testing and work.

     In general this is more a proof-of-concept than a robust way of
     generating movies for a set of diffraction images.

   * Improved generation of profile plots and movies in the 'mkmovie'
     command - including generation of gnuplot files that allow
     interactive handling (rotation) of 3D profile representations.

     Added command-line argument "-profile_only" to generate those.

   * New parameter XdsStats_StopOnGnuplotError (default=no) to control
     handling of errors during gnuplot: when set to "yes" autoPROC
     will stop if one of the plot-generating steps fails because of a
     gnuplot inconsistency.

   * Various changes to look-n-feel of plots: hopefully resulting in
     nicer plots.

   * Added diagnostic to warn if refined distance parameter moves more
     than autoPROC_XdsMaxDistanceChitter=1.0 mm from the mean. In
     those cases something else is most likely going on and at least
     the distance should be held fixed during integration (followed by
     several cycles of post-refinement and integration, eg. using the
     "-M LowResOrTricky" macro).

 General:

   * work around bug in AIMLESS/POINTLESS: unmerged MTZ files written
     by those programs (as of 20130517) have wrong content in the
     SYMINF record of the MTZ file header (Laue instead of Point group
     name). Contacted Phil Evans and CCP4 about that.

   * Extract POINTLESS program version via new generic function.

   * Better dealing with binning (for RSTATS-based statistics; shown
     when running with '-v' flag): setting

       CheckIndexing_RstatsBinningMaxNum to 50 (from 10)
       CheckIndexing_RstatsBinningMinWidth to 0.0001 (from 0.01)

     and adding

       CheckIndexing_RstatsBinningNumBin=10
       CheckIndexing_RunMtzana="no"

     Also added command-line argument "-n <nbin>" to set the number of
     bins to be used (beware: depending on completeness the actually
     used bins might still be different).

     Setting CheckIndexing_RunMtzana="yes" will run the data through
     the statistics part of MTZANA and calculate various CC values via
     this route too.

   * Better way to deal with differences between versions of
     POINTLESS: a generic function to extract version number from
     POINTLESS standard output will allow handling different versions
     of POINTLESS (and the different input they accept and output they
     produce).

   * Changed default conversion factor between XDS mosaicity (sigma)
     to MOSFLM (FWHM): from 2.0 to 2.3548 - which it should be for a
     Gaussian.

   * When updating parameters in XDS.INP file using "xds_update_pars"
     module: take different behaviour of XDS versions into account
     (see Version July 4, 2012 in XDS release notes at
     http://xds.mpimf-heidelberg.mpg.de/html_doc/Release_Notes.html).

   * Make sure some temporary files are removed to keep things tidy.

===
=== Fixes:
===

 Indexing:

   * When dealing with distributed background images: avoid problems
     if processed images don't follow a simple numbering (from 1 to N).

     Also: create pseudo-contiguous images for this part in
     subdirectory (to avoid confusion).

   * Fixed problem in getting the correct number of indexed spots out
     of an IDXREF.LP file (when this was reported with two different
     numbers in two places). This resulted in the wrong percentage
     being reported on standard output.

 Spacegroup determination:

   * Deal with a change in POINTLESS XML-output that caused the
     reindexing operator not being fetched correctly within
     "ana_pointless".

 Scaling

   * In MRFANA: fix to ensure correct sorting of ASCII files from XDS
     (INTEGRATE.HKL, XDS_ASCII.HKL or XSCALE output) to avoid wrong
     calculation of anomalous statistics like completeness.

   * Always set VRSET to -999999999 (SortmtzVrsetValue parameter) in
     calls to SORTMTZ: this should avoid errors - for datasets that
     have most likely some issues with detector areas (beam stop, dead
     modules or such).

   * Fixes to automatic adjustment of image ranges (-b argument): to
     deal with multi-scan experiments that are not using different
     filename templates, but rather a continuation of image numbers
     (e.g. when using different spots on the crystal).

   * Fixes to setting arguments for scaling module (aP_scale): to deal
     with multi-scan experiments that are not using different filename
     templates, but rather a continuation of image numbers (e.g. when
     using different spots on the crystal).

   * In MRFANA: fix initialisation in calls to CCP4 library. This
     should avoid bogus warning messages from the CCP4 library about
     LRIDX.

   * Write correct scaling software (SCALA or AIMLESS) into REMARK 200
     section of automatically generated remark200.pdb files.

 High-resolution criteria:

   * In high-resolution cutoff criteria: explicitly set R-values (to
     be ignored) to 99.9999 to be in sync with MRFANA program (where
     this is the value to mark a value that can't be calculated).

 General:

   * Try to get the command-line arguments into a better formatted
     string (for reporting).

   * Clarified warning message when giving only symm card (without
     cell).

   * Give detailed information regarding the number of threads used at
     various stages (and for XDS or MOSFLM path). Also telling the
     user how to set or modify the automatic settings for the
     different stages.

   * Fixes in "check_indexing" to avoid different resolution limits
     being used for different re-indexing operators.

   * Fix problem where the final summary information (about cell,
     spacegroup, resolution etc) was given based on a wrong MTZ file
     (present in current directory and not subdirectory).

     Also fix extraction of resolution limits. Previously, overall
     limits of reflections was given, but now resolution limits of
     actually measured amplitudes is reported.

   * Fixed a bug which may cause the scaling module aP_scale to fail
     with no meaningful error message on some systems if mtzana is not
     available. For more details see:

       https://www.globalphasing.com/beta/wiki/index.cgi?SoftwareReleases201211KnownIssues#autoprocapscale

     Additional checks have been implemented to work around this issue.


New features:

 * support for scaling with AIMLESS to support larger datasets (more
   than 5000 images).

   This is now the default (if AIMLESS is available in the users
   PATH), but can be switched off (to use SCALA instead) with
   autoPROC_ScaleWithAimless=no. This requires CCP4 version 6.3.0
   onwards!

   By default, the scaling will run with multiple threads (can be
   controlled by the -nthreads command-line argument to 'process' or
   through the OMP_NUM_THREADS environment variable).

 * new jiffy add_freerflag.sh (to add existing test-set flags from one
   MTZ file to another)


Improvements:

 * added AutoProcScaleMinimumCycles (default=2) parameter to the
   scaling module (aP_scale): this gives more control in macros like
   the HighRes2 one mentioned below)

 * give warning if only resolutions below 4A were used for
   space-group determination in POINTLESS. Users are advised to check
   the correct or most likely spacegroup in such cases of low
   resolution or poor diffraction by hand.

 * added new ways of using macros:

   - using 'process -M show' will not only give a description for a
     particular macro, but show also the detailed settings. This can
     help users fine-tune some of the distributed macros.

   - a user can now also give a filename as argument to '-M', so that
     own macros can be given without the need of setting the
     environment variable autoPROC_MacroDirs. The file still needs to
     follow the standard macro-format.

 * two new macros (HighRes2 and NoHighResCut) to either use only I/sigI
   and Rpim as high-resolution criteria or none at all.

 * new macro (LowResOrTricky) with a few settings that could help
   low-resolution and/or messy diffraction data: mainly trying to
   stabilise parameter refinement during integration.

 * easier way to keep mosaicity fixed during integration in XDS:
   setting the parameter XdsUpdateMosaicityScale to a positive
   (non-zero) value will keep the mosaicity constant and fixed during
   the second (and following) integration path. The actual value is
   the value recommended by XDS (as reported in INTEGRATE.LP) scaled
   by the XdsUpdateMosaicityScale value.

 * support for latest XDS version (September 26, 2012)

 * added parameter autoPROC_TestSetFraction (default=0.05) to the
   scaling module (aP_scale). This will be used when calling uniqueify
   to generate a fresh test-set.

 * imginfo tool now also deals with DATE items in ADSC images of
   format, such as 'DATE=Fri Apr 23 18:12:09 PDT 2010;'

 * support for POINTLESS 1.6.18 (from CCP4 6.3.0 release)

 * added plot showing detector position of misfits (according to XDS
   definition)

 * improvements in the generation of plots via new parameters
   XdsStats_sizeSquare, XdsStats_MaxSize, XdsStats_PositionInMm and
   XdsStats_PlotMissingImages

 * support for MOSFLM 7.0.9 (in CCP4 6.3.0 release)

 * extract additional information from POINTLESS step about potential
   twinning

 * added parameter ExpectLargeAnomalousSignal (default="no") and
   XdsSetStrictAbsorptionChiSquareCut (default=1.5): those are used
   to adjust settings in the CORRECT step - to deal better with
   datasets showing very large anomalous signals (e.g. with metal 
   clusters at low resolution).

 * when dealing with datasets that have slight gaps (empty or
   non-existing images) together with automatic 'chunking': make use
   of new parameter AutoProcScaleMaxAllowedGapSize (default=0) to
   avoid weird chunking due to those gaps.

 * when working with multi-scan datasets that will get merged into
   separate files (e.g. multi-wavelength MAD): added parameter
   AutoProcScaleCombineCrystalDatasetInCrystal (default=yes) to work
   around CCP4 library feature (that will lose cell parameters for a
   specific dataset, since it assigns cell on a per-crystal basis).

   This should avoid problems with the iterative scaling (in SCALA),
   merging statistics and high-res recommendation (in MRFANA) -
   otherwise the calculation of resolution for a given HKL uses
   slightly different cells and would therefore be out-of-sync.

 * more sensible message about images with different scale factors:
   still based on global statistics, but at least doesn't get confused
   by missing images or image numbers above 999

 * imginfo:

   - additional checks for odd Pilatus headers (wavelength values in A but
     unit in nm, distance given in mm without a unit or with 'm' unit)

   - added checks for weird wavelength value (below 0.5A) and distance
     value (>100m or <1mm) to automatically adjust these header
     specification issues

   - catch Proxima1/Soleil case where we have Kappa and Chi values but
     no Omega (and Chi is identical to Starting_angle): pretend that
     this is a Kappa goniostat

     This is due to Proxima1's capability of doing both Omega- and
     Phi-scans on a Kappa goniostat when the Pilatus header
     specification doesn't provide an entry for Omega (so the starting
     Omega value is stored in the Chi parameter). This might change
     with updates to software by Dectris and the Proxima1 beamline.

   - handle negative zero values in angles (reset to 0.0): otherwise
     the KAPPAROT tool to enforce consistent indexing and/or calculate
     general rotation axis (eg. phi-scans on multi-axis goniostats)
     gets confused.

 * when combining several reflection files (within autoPROC or with
   the command-line tool 'combine_files'): take value of
   EnsureConsistentIndexing into account to prevent POINTLESS from
   wrongly re-indexing the data into an equivalent (but not identical)
   setting.

 * new parameter SpacegroupIndistinguishableGroups to allow better
   message for I23/I213 and I222/I212121 cases

 * new parameter FindImages_ExcludeLastImage (default=no) to exclude
   the last image of a found scan: deals e.g. with sync issues at
   SLS-PXIII regarding shutter-closure

 * support for:

   - SLS-PXIII (Prigo) beamline configuration and Pilatus headers
     through macro:

       % process -M SlsPXIII ...

   - Soleil-Proxima1 (Kappa) beamline configuration and Pilatus headers
     through macro:

       % process -M SoleilProxima1 ...

   - NSLS-X25 (initial Pilatus 6M headers) through imginfo-wrapper:

       % process imginfo=imginfo_NSLS_X25.sh ...


   - support for Pilatus 6M images from ID29@ESRF: these are marked as
     'omega' scans while the current mini-CBF header from Dectris
     doesn't provide a specific Omega value. By using the EsrfId29
     macro an apropriate override jiffy is called to dynamically
     correct those headers:

       % process -M EsrfId29 ...

 * New tool (MTZANA) to provide very similar functionality to CCP4s
   MTZDUMP program (without some of the limitations in output format,
   that often make it difficult to parse the information correctly).

 * make sure some temporary files are removed to keep things tidy.

Fixes:

 * handle multi-scan cases where one (or several) scans had more than
   999 images (which could previously give an error in the final,
   multi-scan scaling step).

 * explicitly set VRSET in SORTMTZ to avoid odd failures when
   combining several MTZ files for scaling. However, those failures
   usually meant very poor or wrong beamstop masking, leading to
   wrongly integrated intensities behind the shadow.

 * added checks in MRFANA to avoid memory corruption.

 * added safety margin for low-resolution limit suggestion from
   MRFANA: avoids 'losing' low-resolution reflections due to slightly
   different methods of calculating resolution and/or rounding errors.

   This should also speed-up the scaling job (aP_scale) since it
   avoids unnecessary additional cycles of scaling with updated
   resolution limits.

 * fixed some wrong amounts of white-space in REMARK 200 generation
   (remark200.pdb file)

 * when combining files (using combine_files utility), take care to
   get correct batch numbering offset - relevant for large
   scans/datasets with more than 999 images.

   In the same combine_files utility, some reporting regarding
   necessary reindexing has been fixed (previously it might have
   reported reindexing when in fact it didn't do any).

 * better support for GnuPlot 4.4 (used in creating plots in PNG
   format)

 * fixes during indexing when iterative indexing is used
   (automatically determined or user-requested) and several indexing
   stages are necessary anyway (e.g. the user only supplied spacegroup
   but not cell parameters): pick the correct master list of spots for
   detection of (partially) empty datasets.

 * better messages when analysing indexed spots for potential
   high-resolution limit

 * fixed bug in the aP_scale module (when combining different analysis
   tools regarding automatic adjustment of high-resolution limits):
   the explanations why a certain high-resolution limit was picked
   were sometimes out-of-sync.

 * added check in iterative indexing to avoid continuing with
   obviously wrong solution: sometimes IDXREF seems to succeed whereas
   only very few spots were actually used for the indexing
   solution. The parameter XdsIndexingStopIfSpotsLessPercent
   (default=2) is used for that check.

===================================================================
 Changes relative to 1.0.0                             20 Jul 2011
===================================================================

New features:


Improvements and changes:

 * imginfo:

   - added support for Pilatus headers I03@Diamond

   - added support for ADSC/Rigaku combo headers

   - allow APS1 prefix in header items

   - additional checks when encountering odd/duplicate oscillation
     axis definitions

 * added some jiffies:

   - beam8.sh will report all 8 possible beam centre settings

   - imgdate.sh can be used to analyse collections of images based on
     the timestamp in the image header

 * better method for getting completeness (for overload analysis) from
   reflection files

 * added option autoPROC_XdsAcceptOverloads (default=no) to generate
   a second set of files with overloaded reflections being accepted
   instead of ignored. This is only meant to be a desperate and last
   measure!

 * MRFANA (merging statistics calculation):

   - better order of inclusion criteria of reflexions (resolution
     check now before sysabs) resulting in significant speedup.

   - ice-ring treatment improved through (among several changes):

     a) using ice-ring limits instead of mid-point (with fixed width)

     b) using experimentally observed values for ice-ring resolution
        limits from large number of JCSG datasets

     This results in much more reliable treatment of
     ice-rings. Statistics used in applying the various cut-off
     criteria (for the high-resolution limit) now use an interpolation
     across those ice-ring resolution shells.

 * aP_scale (scaling module):

   - significant speedup through changes in MRFANA (see above) and a
     faster invocation of MTZDUMP (to read header information from MTZ
     files)

   - changed default so that MRFANA will assume by default that the
     data could contain ice-rings
     (AutoProcScaleStatsUseMrfanaIgnoreIceRingShells=yes)

   - new command-line option (-noice) to revert back to previous
     default, ie. no ice-rings present in data

 * find_images should give nicer identifier values (by removing
   trailing '0' characters in obvious cases).

 * changed from old XDS keyword 'MINUTE' to new 'SECONDS'

 * unless the user saves standard output already, write a (uniquely
   named) log-file to ensure that standard output is not lost.

 * new option to distribute background images over larger range of
   images (in chunks): DistributeBackgroundImages (default="no"). This
   should give a better initial background (BKGINIT.cbf file from the
   XDS INIT step), while avoiding using a very large number of images
   (which would be slower).

 * added analysis for empty images: we now require at least 2
   (XdsSpotSearchMinNumSpotsPerImage) spots per image but allow 5
   (XdsSpotSearchNumAllowedEmptyImages) empty images within the range
   of images used for spot searching.

 * lowered starting value for automatic backstop masking in XDS
   (DEFPIX step) to 5000 (XdsOptimizeDefpixStart), to deal with very
   weak images.

 * added option (XdsSetHighResFromIndexedSpots=no) to set
   high-resolution limit based on indexed spots.

Fixes:

 * add protection against dash failing on 'empty' .autoPROC files

 * avoid setting reslow/reshigh outside normal command-line system

 * MRFANA:

   - corrected bug in accessing cached values of completeness (per
     resolution bin), therefore avoiding duplication of calls -
     resulting in further speedup.

 * fixed wrong reporting of reindexing requirements (due to changes in
   POINTLESS log-file format)

 * ensure that 'process' exits with status 0 if all went well

 * fixed problem in passing empty strings (of non-zero length) into
   parameters, eg.

     process autoPROC_XdsKeyword_REFINE_INTEGRATE=" " ...

   will now work.

 * when analysing the low- and high-resolution limit of indexed spots:
   ensure that the correct set of parameters is used when the
   iterative indexing was used (because of multiple lattices,
   ice-rings etc).

 * deal with scans of more than 999 images (when creating plots of
   scale, divergence and mosaicity)

#### NOTES

  The 32-bit Linux distributions of Global Phasing's software will
  work on systems running relatively old kernels (versions
  2.4.x). Most mainstream server and desktop Linux distributions that
  are currently under active maintenance are based on the newer 2.6.x
  kernel series.

  The current 32-bit release will be the last to support Linux systems
  based on the 2.4.x kernel. Future distributions (including patches
  and minor updates) of our software for all Linux systems released
  after this one can only be relied on to work on systems running
  kernels from the 2.6.x series.

  This is only a significant change for our 32-bit distribution: our
  64-bit distributions for Linux have always required kernel version
  2.6.x

  To check the version of the kernel on a particular system, run the
  following command:

      uname -r        

===================================================================

Any feedback and remarks should be send to the autoPROC developers:

               proc-develop@globalphasing.com

===================================================================


Any feedback and remarks should be send to the autoPROC developers: <proc-develop@GlobalPhasing.com>
http://www.globalphasing.com, <proc-develop@GlobalPhasing.com>
Last modified: 19.06.2013