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XDSGUI (view source)

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It graphically displays the ASCII and [http://www.bernstein-plus-sons.com/software/CBF cbf] files that XDS writes, and can run useful shell commands with a simple mouse click. The design goal of the program is to enable XDS data processing without the commandline, and to supply additional graphical information, in a simple, user-modifiable and user-extensible way.
It graphically displays the ASCII and [http://www.bernstein-plus-sons.com/software/CBF cbf] files that XDS writes, and can run useful shell commands with a simple mouse click. The design goal of the program is to enable XDS data processing without the commandline, and to supply additional graphical information, in a simple, user-modifiable and user-extensible way.


In its latest version, XDSGUI gives access to George Sheldrick's SHELXC, SHELXD and SHELXE programs, via the [[XDSGUI#SHELX|SHELX]] tab.
In its latest version, XDSGUI gives access to George Sheldrick's SHELXC, SHELXD and SHELXE programs, via the [[XDSGUI#SHELX|SHELX]] tab, and to Isabel Uson's ARCIMBOLDO programs, via the [[XDSGUI#ARCIMBOLDO|ARCIMBOLDO]] tab.


== How to use XDSGUI ==
== How to use XDSGUI ==
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After finally moving to the [[XDSGUI#XDS.INP|XDS.INP]] tab, other parameters can be adjusted by the user, and finally XDS may be run by clicking a button. The resulting output files from XDS will then be displayed in the next tabs.  
After finally moving to the [[XDSGUI#XDS.INP|XDS.INP]] tab, other parameters can be adjusted by the user, and finally XDS may be run by clicking a button. The resulting output files from XDS will then be displayed in the next tabs.  


After finishing this first round of processing, the [[XDSGUI#TOOLS|TOOLS]] tab may be used, which - among other things - offers those three options that I found most useful to optimize the data processing. After choosing (by mouse click) one of these three options, the user should go back to the [[XDSGUI#XDS.INP|XDS.INP]] tab, specify JOBS=DEFPIX INTEGRATE CORRECT, and run XDS again. Ideally, each of the three options should be tried separately, and its effect should be compared with the previous processing to verify that it ''really'' improved the processed data. A significant increase in [[ISa]] (> 1%) indicates that the processing has improved; a slight decrease in ISa (<1%) often is accompanied by an increase of CC1/2 at high resolution, and thus should be tolerated.  
After finishing this first round of processing, the [[XDSGUI#TOOLS|TOOLS]] tab may be used, which - among other things - offers those three options that I found most useful to optimize the data processing. After choosing (by mouse click) one of these three options, the user should go back to the [[XDSGUI#XDS.INP|XDS.INP]] tab, specify JOB=DEFPIX INTEGRATE CORRECT, and run XDS again. Ideally, each of the three options should be tried separately, and its effect should be compared with the previous processing to verify that it ''really'' improved the processed data. A significant increase in [[ISa]] (> 1%) indicates that the processing has improved; a slight decrease in ISa (<1%) often is accompanied by an increase of CC1/2 at high resolution, and thus should be tolerated.  
Those options that improve ISa can then be used in combination.
Those options that improve ISa can then be used in combination.


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* The first item of the left panel ("Show frame with predicted spots") generates the predicted pattern of reflections for a user-specified frame, overlaid on the frame, for display with [[XDS-viewer]]. The file FRAME.cbf (produced by INTEGRATE) is renamed to FRAME_$X.cbf (where X is the user-specified frame number) and remains in the temp subdirectory. It may of course be opened in the FRAME tab, but starting XDS-viewer automatically has the advantage that several frames with predictions may be inspected on the screen, at the same time. Please note: if the XDS directory resides in a FAT32 filesystem (which is often the case on a USB stick or disk), then "ln -s" (of the script line) should be replaced by "cp -p" since FAT32 does not support symlinks. Also note: for the script to work correctly, NAME_TEMPLATE_OF_DATA_FRAMES in XDS.INP has to specify an absolute, not a relative path.
* The first item of the left panel ("Show frame with predicted spots") generates the predicted pattern of reflections for a user-specified frame, overlaid on the frame, for display with [[XDS-viewer]]. The file FRAME.cbf (produced by INTEGRATE) is renamed to FRAME_$X.cbf (where X is the user-specified frame number) and remains in the temp subdirectory. It may of course be opened in the FRAME tab, but starting XDS-viewer automatically has the advantage that several frames with predictions may be inspected on the screen, at the same time. Please note: if the XDS directory resides in a FAT32 filesystem (which is often the case on a USB stick or disk), then "ln -s" (of the script line) should be replaced by "cp -p" since FAT32 does not support symlinks. Also note: for the script to work correctly, NAME_TEMPLATE_OF_DATA_FRAMES in XDS.INP has to specify an absolute, not a relative path.


* The second item ("Optimizing data quality") offers commands that manipulate [[XDS.INP]] in several ways. Please note: the popup "XDS.INP has been changed externally" is emitted by the Qt system and cannot be switched off. It appears if one of the scripts changes XDS.INP while it is opened by XDSGUI (which is always the case) . Thus, one should simply press the "Reload" button. XDSGUI sometimes hangs (and must be killed with Ctrl-C) when running <pre>grep _E INTEGRATE.LP | tail -2 >x; sed -e 's/ BEAM_DIVERGENCE=/! BEAM_DIVERGENCE=/' -e 's/ REFLECTING_RANGE=/! REFLECTING_RANGE=/' XDS.INP >>x; mv x XDS.INP</pre> I suggest to replace the final part of the latter command <pre>mv x XDS.INP</pre> with <pre>cat x > XDS.INP; rm x</pre> because this workaround would conserve the inode. I would be glad to receive feedback if this helps - then the bug could be fixed in the code! The user-definable command may be used e.g. for <pre>echo RELRAD=7 ! default is 5 >> XDS.INP</pre> This provides more pixels to the background estimation (for another INTEGRATE), and is useful for weakly exposed data sets which have mostly pixels with zero counts.
* The second item ("Saving and comparing good results") offers commands to save/restore the current data processing files to/from a "save" directory. Make sure to replace "xdiff" with "xxdiff" or "tkdiff", if one of the latter is available. If [http://www.globalphasing.com/autoproc autoPROC] is installed, I suggest to use the "User defined command 2" for <code>mkdir staraniso; cd staraniso; aP_scale -hkl ../XDS_ASCII.HKL; echo anisotropy-corrected files are in staraniso subdirectory</code>.


* The third item ("Saving and comparing good results") offers commands to save/restore the current data processing files to/from a "save" directory. Make sure to replace "xdiff" with "xxdiff" or "tkdiff", if one of the latter is available.
* The third item ("Optimizing data quality") offers commands that manipulate [[XDS.INP]] in several ways. Please note: the popup "XDS.INP has been changed externally" is emitted by the Qt system and cannot be switched off. It appears if one of the scripts changes XDS.INP while it is opened by XDSGUI (which is always the case) . Thus, one should simply press the "Reload" button. XDSGUI sometimes hangs (and must be killed with Ctrl-C) when running <pre>grep _E INTEGRATE.LP | tail -2 >x; sed -e 's/ BEAM_DIVERGENCE=/! BEAM_DIVERGENCE=/' -e 's/ REFLECTING_RANGE=/! REFLECTING_RANGE=/' XDS.INP >>x; mv x XDS.INP</pre> I suggest to replace the final part of the latter command <pre>mv x XDS.INP</pre> with <pre>cat x > XDS.INP; rm x</pre> because this workaround conserves the inode. This bug will be fixed in the code. The user-definable command may be used e.g. for <pre>echo RELRAD=7 ! default is 5 >x; grep -v BEAM_DIVERGENCE XDS.INP >>x; cat x > XDS.INP; rm x</pre> This provides more pixels to the background estimation (for another INTEGRATE), and is useful for weakly exposed data sets which have mostly pixels with zero counts.


* The last item ("Further analyses") may be used for commands, e.g. running [[pointless]] against the XDS_ASCII.HKL file. The user-definable commandline may be used e.g. for
* The last item ("Further analyses") may be used for commands, e.g. running [[pointless]] against the XDS_ASCII.HKL file. The user-definable commandline may be used e.g. for
  grep -s allow-duplicate-sequence-numbers ~/.coot || echo "(allow-duplicate-sequence-numbers)" >>~/.coot ; spot2pdb -r 1; coot SPOT-*.pdb
  grep -s allow-duplicate-sequence-numbers ~/.coot || echo "(allow-duplicate-sequence-numbers)" >>~/.coot ; spot2pdb -r 1; coot SPOT-*.pdb
since that runs [[spot2pdb]] to show you the reflections of SPOT.XDS in reciprocal space, with coot.
since that runs [[spot2pdb]] to show you the reflections of SPOT.XDS in reciprocal space, with coot. You see the indexed reflections (indexed in IDXREF) in yellow, the not-indexed ones in pink, the rotation axis in blue and the origin as a blue cross.


=== statistics ===
=== statistics ===
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This gives access to SHELXC, SHELXD and SHELXE ([http://shelx.uni-goettingen.de/ documentation]) in a similar manner to [[ccp4com:Hkl2map|hkl2map]]. As in other tabs, the commands for running these programs are shown, and the user can modify and customize them.
This gives access to SHELXC, SHELXD and SHELXE ([http://shelx.uni-goettingen.de/ documentation]) in a similar manner to [[ccp4com:Hkl2map|hkl2map]]. As in other tabs, the commands for running these programs are shown, and the user can modify and customize them.
=== ARCIMBOLDO ===
This gives access to ARCIMBOLDO ([http://chango.ibmb.csic.es/ documentation]). As in other tabs, the commands for running these programs are shown, and the user can modify and customize them.


== Availability ==
== Availability ==


The [http://sourceforge.net/projects/xdsgui/ program's source code] is released under the terms of the [https://gnu.org/licenses/old-licenses/gpl-2.0.txt GPLv2]; it uses the [http://www.qt.io/ Qt library] which was released under the terms of the [https://gnu.org/licenses/lgpl.txt LGPL]. The program is under development and probably has bugs. If it crashes, it should simply be restarted. A crash of the program ''does not interfere'' with the operation of [[XDS]]; likewise, closing the program window does not influence any XDS run started from XDSGUI.  
The [https://sourceforge.net/u/joseptrivino/xdsgui/ci/master/tree/ program's source code] is released under the terms of the [https://gnu.org/licenses/old-licenses/gpl-2.0.txt GPLv2]; it uses the [http://www.qt.io/ Qt library] which was released under the terms of the [https://gnu.org/licenses/lgpl.txt LGPL]. The program is under development and probably has bugs. If it crashes, it should simply be restarted. A crash of the program ''does not interfere'' with the operation of [[XDS]]; likewise, closing the program window does not influence any XDS run started from XDSGUI.  


=== Dependencies ===
=== Dependencies ===
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=== Installation ===
=== Installation ===


The current version of the program can be downloaded, by academic users, for Linux [ftp://turn5.biologie.uni-konstanz.de/pub/xdsgui.rhel6.64 64bit] (compiled on RHEL6) or [ftp://turn5.biologie.uni-konstanz.de/pub/xdsgui.dmg Mac] (works on OSX 10.6 and up).  
The current version of the program can be downloaded, by academic users, for Linux [https://{{SERVERNAME}}/pub/xdsgui.rhel6.64 64bit] (compiled on RHEL6) or [https://{{SERVERNAME}}/pub/xdsgui.dmg Mac] (works on OSX 10.6 and up).  
Industrial users: pls contact me directly.
Industrial users: pls contact me directly.


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==== Libraries and software that the program depends on ====
==== Libraries and software that the program depends on ====
In case of Fedora or Redhat Enterprise Linux distributions, you may have to
In case of '''Fedora''' or Redhat Enterprise Linux ('''RHEL'''; same as CentOS) distributions, you may have to
  yum install qt qt-x11
  yum install qt qt-x11
if you get the error message
if you get the error message
  xdsgui: error while loading shared libraries: libQtGui.so.4: cannot open shared object file: No such file or directory
  xdsgui: error while loading shared libraries: libQtGui.so.4: cannot open shared object file: No such file or directory
or similar for libQtCore.so.4.
or similar for libQtCore.so.4.
Similarly, the error message
xds-viewer: error while loading shared libraries: libpng12.so.0: cannot open shared object file: No such file or directory
means that you need to
yum install libpng12
Generally, if in case of RHEL or related distributions you don't know the name of the package, e.g.
  yum provides "*/libQtCore.so.4"
would tell you about it.
RedHat Enterprise Linux 8 (CentOS 8) does not seem to provide by default the needed Qt libraries. They can be installed using
dnf install https://extras.getpagespeed.com/redhat/8/noarch/RPMS/getpagespeed-extras-release-8-6.el8.gps.noarch.rpm
dnf install qt-x11 mesa-libGLU
and answering "y" to all questions (attention - this installs a non-default repository). Alternatively, the Fedora 29 packages can be installed:
wget https://archives.fedoraproject.org/pub/archive/fedora/linux/releases/29/Everything/x86_64/os/Packages/q/qt-4.8.7-41.fc29.x86_64.rpm
wget https://archives.fedoraproject.org/pub/archive/fedora/linux/releases/29/Everything/x86_64/os/Packages/q/qt-common-4.8.7-41.fc29.noarch.rpm
wget https://archives.fedoraproject.org/pub/archive/fedora/linux/releases/29/Everything/x86_64/os/Packages/q/qt-x11-4.8.7-41.fc29.x86_64.rpm
dnf install qt-4.8.7-41.fc29.x86_64.rpm qt-common-4.8.7-41.fc29.noarch.rpm qt-x11-4.8.7-41.fc29.x86_64.rpm
In addition, the qt-settings RPM may have to be installed. It is available from EPEL, or also from Fedora 29.


'''Ubuntu 14.04''' has libmng2 instead of libmng. Therefore, on 32bit systems you should try
'''Ubuntu''' needs the libglu1-mesa package if you get the error message
sudo ln -s /usr/lib/i386-linux-gnu/libmng.so.2 /usr/lib/i386-linux-gnu/libmng.so.1
  xdsgui: error while loading shared libraries: libGLU.so.1: cannot open shared object file: No such file or directory
and on 64bit systems
If in the case of Ubuntu you don't know the name of the package that provides a certain library, the
sudo ln -s /usr/lib/x86_64-linux-gnu/libmng.so.2 /usr/lib/x86_64-linux-gnu/libmng.so.1
  sudo apt-file search libGLU.so.1
if you get the error message
command would find it for you. This needs a one-time installation by
  xdsgui: error while loading shared libraries: libmng.so.1: cannot open shared object file: No such file or directory
  sudo apt install apt-file
  sudo apt-file update
 


On the '''Mac''' (e.g. Yosemite) one needs [https://itunes.apple.com/us/app/xcode/id497799835?ls=1&mt=12 Xcode] installed. Otherwise one may obtain a popup error “You can’t open the application because it is not supported on this type of Mac.” After installation of Xcode, run the <code>strings</code> command (once) and accept the license agreement!
On the '''Mac''' (e.g. Yosemite) one needs [https://itunes.apple.com/us/app/xcode/id497799835?ls=1&mt=12 Xcode] installed. Otherwise one may obtain a popup error “You can’t open the application because it is not supported on this type of Mac.” After installation of Xcode, run the <code>strings</code> command (once) and accept the license agreement!
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# there is a bug in the Jan-2017 version of XDSGUI that prevents it from displaying non-CBF files. The symptom is that the frames appear to be blank. The workaround is: go to (upper left) "Menu"->"Settings"->remove the string "/usr/local/lib64/dectris-neggia.so". The fix is in the Oct-2017 version (thanks Wolfgang!).
# there is a bug in the Jan-2017 version of XDSGUI that prevents it from displaying non-CBF files. The symptom is that the frames appear to be blank. The workaround is: go to (upper left) "Menu"->"Settings"->remove the string "/usr/local/lib64/dectris-neggia.so". The fix is in the Oct-2017 version (thanks Wolfgang!).
# in the COLSPOT tab, one sometimes has to jiggle a bit the border in the middle of the page, between the log output and the two plots, to trigger showing the plots.
# in the COLSPOT tab, one sometimes has to jiggle a bit the border in the middle of the page, between the log output and the two plots, to trigger showing the plots.
# XDSGUI sometimes hangs (and must be killed with Ctrl-C) when running <pre>grep _E INTEGRATE.LP | tail -2 >x; sed -e 's/ BEAM_DIVERGENCE=/! BEAM_DIVERGENCE=/' -e 's/ REFLECTING_RANGE=/! REFLECTING_RANGE=/' XDS.INP >>x; mv x XDS.INP</pre> A potential workaround is given [[XDSGUI#tools|above]] - pls try!
# XDSGUI sometimes hangs (and must be killed with Ctrl-C) when running <pre>grep _E INTEGRATE.LP | tail -2 >x; sed -e 's/ BEAM_DIVERGENCE=/! BEAM_DIVERGENCE=/' -e 's/ REFLECTING_RANGE=/! REFLECTING_RANGE=/' XDS.INP >>x; mv x XDS.INP</pre> in the tools tab. A potential workaround is given [[XDSGUI#tools|above]] - pls try!


If you find a bug, please send email to Kay dot Diederichs at uni-konstanz dot de , with enough information/data to reproduce the bug.
If you find a bug, please send email to Kay dot Diederichs at uni-konstanz dot de , with enough information/data to reproduce the bug.
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update Oct 10, 2017: fix the bug that non-CBF files are not being displayed (see Bugs section above).  
update Oct 10, 2017: fix the bug that non-CBF files are not being displayed (see Bugs section above).  


update Apr 27, 2018: fix the bug that the INTEGRATE tab is not updated when XDS runs. 32-bit Linux binaries are no longer made.
update Apr 27, 2018: fix the bug that the INTEGRATE tab is not updated when XDS runs. 32-bit Linux binaries are no longer made. Download source from https://sourceforge.net/u/joseptrivino/xdsgui/ci/master/tree/ .


update June 15, 2018: SHELXC, SHELXD and SHELXE are available through the SHELX tab.
update June 15, 2018: SHELXC, SHELXD and SHELXE are available through the SHELX tab.
update April 17, 2019: Arcimboldo programs are available through the ARCIMBOLDO tab.


== See also ==
== See also ==


[[Installation]]
[[Installation]]
Kay
Bureaucrats
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