https://wiki.uni-konstanz.de/xds/index.php?title=Wishlist&feed=atom&action=history Wishlist - Revision history 2024-03-28T14:51:13Z Revision history for this page on the wiki MediaWiki 1.39.6 https://wiki.uni-konstanz.de/xds/index.php?title=Wishlist&diff=3928&oldid=prev Kay: /* Would be nice to have */ 2019-07-03T13:52:43Z <p><span dir="auto"><span class="autocomment">Would be nice to have</span></span></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 14:52, 3 July 2019</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l12">Line 12:</td> <td colspan="2" class="diff-lineno">Line 12:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Would be nice to have ==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Would be nice to have ==</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Add the REIDX keyword to XDSCONV. This would enable scaling in a centered spacegroup, and using P1 for the final dataset.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Add the REIDX keyword to XDSCONV. This would enable scaling in a centered spacegroup, and using P1 for the final dataset.</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>* Add a SKIP_RANGE keyword similar to SPOT_RANGE which enables skipping multiple ranges of frames from the specified DATA_RANGE. XDS should just ignore those frames as if they were supposed to exist but do not. --[[User:Mnfodje|Mnfodje]] 15:07, 1 November 2010 (UTC). &#039;&#039;Comment: there is EXCLUDE_DATA_RANGE for this purpose&#039;&#039;</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>* Add a SKIP_RANGE keyword similar to SPOT_RANGE which enables skipping multiple ranges of frames from the specified DATA_RANGE. XDS should just ignore those frames as if they were supposed to exist but do not. --[[User:Mnfodje|Mnfodje]] 15:07, 1 November 2010 (UTC). &#039;&#039;Comment: there is EXCLUDE_DATA_RANGE for this purpose<ins style="font-weight: bold; text-decoration: none;">. This parameter is used by INIT, COLSPOT, INTEGRATE, but not by CORRECT which means you must re-INTEGRATE. If you want to exclude a data range from an existing XDS_ASCII.HKL, run [[exclude_data_range_from_XDS_ASCII.HKL]].</ins>&#039;&#039;</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* if the first frame of DATA_RANGE cannot be found in CORRECT (because the frames have already been deleted or so), xds should pick up QX, QY, NX, NY from XDS.INP. &#039;&#039;Fixed in the version of Dec 06, 2010&#039;&#039;</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* if the first frame of DATA_RANGE cannot be found in CORRECT (because the frames have already been deleted or so), xds should pick up QX, QY, NX, NY from XDS.INP. &#039;&#039;Fixed in the version of Dec 06, 2010&#039;&#039;</div></td></tr> </table> Kay https://wiki.uni-konstanz.de/xds/index.php?title=Wishlist&diff=3577&oldid=prev Kay: /* Would be nice to have */ 2017-07-04T12:41:01Z <p><span dir="auto"><span class="autocomment">Would be nice to have</span></span></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 13:41, 4 July 2017</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l17">Line 17:</td> <td colspan="2" class="diff-lineno">Line 17:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* A breakdown of R&lt;sub&gt;meas&lt;/sub&gt; by frame number, as currently only available from [[XDSSTAT]].  </div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* A breakdown of R&lt;sub&gt;meas&lt;/sub&gt; by frame number, as currently only available from [[XDSSTAT]].  </div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"></del></div></td><td colspan="2" class="diff-side-added"></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">* Templates of XDS.INP currently have </del></div></td><td colspan="2" class="diff-side-added"></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"> !EXCLUDE_RESOLUTION_RANGE= 3.93 3.87 !ice-ring at 3.897 Angstrom</del></div></td><td colspan="2" class="diff-side-added"></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"> !EXCLUDE_RESOLUTION_RANGE= 3.70 3.64 !ice-ring at 3.669 Angstrom</del></div></td><td colspan="2" class="diff-side-added"></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"> !EXCLUDE_RESOLUTION_RANGE= 3.47 3.41 !ice-ring at 3.441 Angstrom</del></div></td><td colspan="2" class="diff-side-added"></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"> !EXCLUDE_RESOLUTION_RANGE= 2.70 2.64 !ice-ring at 2.671 Angstrom</del></div></td><td colspan="2" class="diff-side-added"></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"> !EXCLUDE_RESOLUTION_RANGE= 2.28 2.22 !ice-ring at 2.249 Angstrom</del></div></td><td colspan="2" class="diff-side-added"></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"></del></div></td><td colspan="2" class="diff-side-added"></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">This list may/could be completed by </del></div></td><td colspan="2" class="diff-side-added"></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"></del></div></td><td colspan="2" class="diff-side-added"></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"> !EXCLUDE_RESOLUTION_RANGE= 2.102 2.042 !ice-ring at 2.072 Angstrom - should be strong</del></div></td><td colspan="2" class="diff-side-added"></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"> !EXCLUDE_RESOLUTION_RANGE= 1.978 1.918 !ice-ring at 1.948 Angstrom - may be weak</del></div></td><td colspan="2" class="diff-side-added"></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"> !EXCLUDE_RESOLUTION_RANGE= 1.948 1.888 !ice-ring at 1.918 Angstrom - should be strong</del></div></td><td colspan="2" class="diff-side-added"></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"> !EXCLUDE_RESOLUTION_RANGE= 1.913 1.853 !ice-ring at 1.883 Angstrom - may be weak</del></div></td><td colspan="2" class="diff-side-added"></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"> !EXCLUDE_RESOLUTION_RANGE= 1.751 1.691 !ice-ring at 1.721 Angstrom - may be weak</del></div></td><td colspan="2" class="diff-side-added"></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"></del></div></td><td colspan="2" class="diff-side-added"></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">Please note that I did not optimize the widths (in particular the last one should probably be something like 1.741 1.701 or 1.731 1.711), and that the ranges of the 2nd, 3rd and 4th ring overlap (and thus could be combined and narrowed to something like 1.958 1.873). </del></div></td><td colspan="2" class="diff-side-added"></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">--[[User:Kay|Kay]] 14:30, 12 November 2007 (CET)</del></div></td><td colspan="2" class="diff-side-added"></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* INCLUDE_RESOLUTION_RANGE= should be respected by IDXREF because this could be used to prevent ice rings from disturbing the indexing. Drawback: one would have to change INCLUDE_RESOLUTION_RANGE= after running IDXREF.&lt;br /&gt;Probably better: EXCLUDE_RESOLUTION_RANGE= should be respected by IDXREF. Drawback: geometrical parameters (in particular the direct beam position) are unrefined when resolution is calculated in IDXREF. &#039;&#039;Solution: Both INCLUDE_RESOLUTION_RANGE and EXCLUDE_RESOLUTION_RANGE are evaluated by IDXREF since version March-30, 2013.&#039;&#039;</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* INCLUDE_RESOLUTION_RANGE= should be respected by IDXREF because this could be used to prevent ice rings from disturbing the indexing. Drawback: one would have to change INCLUDE_RESOLUTION_RANGE= after running IDXREF.&lt;br /&gt;Probably better: EXCLUDE_RESOLUTION_RANGE= should be respected by IDXREF. Drawback: geometrical parameters (in particular the direct beam position) are unrefined when resolution is calculated in IDXREF. &#039;&#039;Solution: Both INCLUDE_RESOLUTION_RANGE and EXCLUDE_RESOLUTION_RANGE are evaluated by IDXREF since version March-30, 2013.&#039;&#039;</div></td></tr> </table> Kay https://wiki.uni-konstanz.de/xds/index.php?title=Wishlist&diff=3344&oldid=prev Kay: /* Would be nice to have */ 2016-05-25T18:40:18Z <p><span dir="auto"><span class="autocomment">Would be nice to have</span></span></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 19:40, 25 May 2016</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l12">Line 12:</td> <td colspan="2" class="diff-lineno">Line 12:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Would be nice to have ==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Would be nice to have ==</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Add the REIDX keyword to XDSCONV. This would enable scaling in a centered spacegroup, and using P1 for the final dataset.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Add the REIDX keyword to XDSCONV. This would enable scaling in a centered spacegroup, and using P1 for the final dataset.</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>* Add a SKIP_RANGE keyword similar to SPOT_RANGE which enables skipping multiple ranges of frames from the specified DATA_RANGE. XDS should just ignore those frames as if they were supposed to exist but do not. --[[User:Mnfodje|Mnfodje]] 15:07, 1 November 2010 (UTC). &#039;&#039;Comment: <del style="font-weight: bold; text-decoration: none;">the workaround </del>is <del style="font-weight: bold; text-decoration: none;">to just rename the frames that you wish to skip; the Unix &quot;rename&quot; commmand is very handy </del>for this<del style="font-weight: bold; text-decoration: none;">, e.g. &quot;rename peak bad_peak peak_1_2*.cbf&quot; would rename frames peak_1_2*.cbf by substituting the letters &#039;peak&#039; by the letters &#039;bad_peak&#039; in the filenames. Ignore the error messages from INTEGRATE about frames that it didn&#039;t find; there are no adverse effects. --[[User:Kay|Kay]] 12:38, 7 November 2010 (UTC)</del>&#039;&#039;</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>* Add a SKIP_RANGE keyword similar to SPOT_RANGE which enables skipping multiple ranges of frames from the specified DATA_RANGE. XDS should just ignore those frames as if they were supposed to exist but do not. --[[User:Mnfodje|Mnfodje]] 15:07, 1 November 2010 (UTC). &#039;&#039;Comment: <ins style="font-weight: bold; text-decoration: none;">there </ins>is <ins style="font-weight: bold; text-decoration: none;">EXCLUDE_DATA_RANGE </ins>for this <ins style="font-weight: bold; text-decoration: none;">purpose</ins>&#039;&#039;</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* if the first frame of DATA_RANGE cannot be found in CORRECT (because the frames have already been deleted or so), xds should pick up QX, QY, NX, NY from XDS.INP. &#039;&#039;Fixed in the version of Dec 06, 2010&#039;&#039;</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* if the first frame of DATA_RANGE cannot be found in CORRECT (because the frames have already been deleted or so), xds should pick up QX, QY, NX, NY from XDS.INP. &#039;&#039;Fixed in the version of Dec 06, 2010&#039;&#039;</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>* A breakdown of R&lt;sub&gt;meas&lt;/sub&gt; by frame number, as currently only available from [[XDSSTAT]]. <del style="font-weight: bold; text-decoration: none;">This would be useful in order to identify bad frames. --[[User:Kay|Kay]] 14:00, 12 November 2007 (CET)</del></div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>* A breakdown of R&lt;sub&gt;meas&lt;/sub&gt; by frame number, as currently only available from [[XDSSTAT]].  </div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Templates of XDS.INP currently have  </div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Templates of XDS.INP currently have  </div></td></tr> <tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l39">Line 39:</td> <td colspan="2" class="diff-lineno">Line 39:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* a keyword REJECT_ALIEN= with a default of 20. This would be the cutoff for automatic rejection of &quot;aliens&quot;. See [[Optimization#Wilson%20outliers%20(aliens)]]--[[User:Kay|Kay]] 10:29, 27 November 2007 (CET). &#039;&#039; This was implemented in January 2010.&#039;&#039;</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* a keyword REJECT_ALIEN= with a default of 20. This would be the cutoff for automatic rejection of &quot;aliens&quot;. See [[Optimization#Wilson%20outliers%20(aliens)]]--[[User:Kay|Kay]] 10:29, 27 November 2007 (CET). &#039;&#039; This was implemented in January 2010.&#039;&#039;</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Automated Direct Beam Position Recognition from Direct Beam Shots: The [[Features that are not officially documented|undocumented]] DIRB option should be announced and extended. I would suggest the following: a new input keyword &quot;NAME_OF_DIRB_FRAME=&quot; instead of interactive input is used to specifiy the direct beam shot frame. As a default &quot;NAME_OF_DIRB_FRAME=&quot; should use frame 0 of the current Name_Template_of_data_frames selection. Avoiding interactive input would facilitate automated script based processing and avoid the use of erroneous direct beam position from headers or manual input.--[[User:Tmaier|Tmaier]] 13:24, 13 December 2007 (CET)</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Automated Direct Beam Position Recognition from Direct Beam Shots: The [[Features that are not officially documented|undocumented]] DIRB option should be announced and extended. I would suggest the following: a new input keyword &quot;NAME_OF_DIRB_FRAME=&quot; instead of interactive input is used to specifiy the direct beam shot frame. As a default &quot;NAME_OF_DIRB_FRAME=&quot; should use frame 0 of the current Name_Template_of_data_frames selection. Avoiding interactive input would facilitate automated script based processing and avoid the use of erroneous direct beam position from headers or manual input.--[[User:Tmaier|Tmaier]] 13:24, 13 December 2007 (CET)</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>* Option to write out FRAME.PCK for visual control <del style="font-weight: bold; text-decoration: none;">for every nth image, e.g. controlled by a keyword </del>&quot;<del style="font-weight: bold; text-decoration: none;">FRAMEPCK_EVERY_NTH=</del>&quot; <del style="font-weight: bold; text-decoration: none;">with default FRAMEPCK_EVERY_NTH=0 i.e. single FRAME_NTH.PCK as in current version, the option  FRAMEPCK_EVERY_NTH=B i</del>.<del style="font-weight: bold; text-decoration: none;">e. writing one FRAME_NTH.PCK per batch in INTEGRATE, and the option to provide an integer number n to get FRAME_NTH.PCK for every nth original image.--[[User:Tmaier|Tmaier]] 13:37, 13 December 2007 (CET)</del></div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>* Option to write out FRAME.PCK for visual control <ins style="font-weight: bold; text-decoration: none;">of specific images: this is available from the </ins>&quot;<ins style="font-weight: bold; text-decoration: none;">tools</ins>&quot; <ins style="font-weight: bold; text-decoration: none;">tab of XDSGUI</ins>.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Option to produce harvest files from CORRECT and XSCALE for deposition of structures.--[[User:Graeme|Graeme]] 18 February 2008. Clarifying this in response to question: Mosflm and Scala both produce files which contain information which can be included at deposition - this is produced as separate Harvest files, based on the statistics already generated by the programs. These harvest files are in mmCIF format, and I will upload a couple if I can figure out how. This does require a certain amount of administrative information (a &quot;name&quot; for the project and dataset) but could be easily rectified by adding a keyword: HARVEST_PROJECT= HARVEST_DATASET= which could then produce PROJECT_DATASET.xds or .xscale depending on the program. [[User:Graeme|Graeme]] 30 May 2008.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Option to produce harvest files from CORRECT and XSCALE for deposition of structures.--[[User:Graeme|Graeme]] 18 February 2008. Clarifying this in response to question: Mosflm and Scala both produce files which contain information which can be included at deposition - this is produced as separate Harvest files, based on the statistics already generated by the programs. These harvest files are in mmCIF format, and I will upload a couple if I can figure out how. This does require a certain amount of administrative information (a &quot;name&quot; for the project and dataset) but could be easily rectified by adding a keyword: HARVEST_PROJECT= HARVEST_DATASET= which could then produce PROJECT_DATASET.xds or .xscale depending on the program. [[User:Graeme|Graeme]] 30 May 2008.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* In CORRECT.LP, there is a section &quot;SUMMARY OF DATA SET STATISTICS FOR VARIOUS SUBSETS OF INCLUDED DATA IMAGES&quot;, which outputs data set statistics for a subset of the image with an image increment. They are very useful to determine where I should stop for processing.  For example, if I found that the Rmeas and I/sigma of image 1-180 are worse than those of image 1-160.  I then will only process image 1-160, because the last 20 images doesn&#039;t add more signal to my data. However, the image increment is automatically determined by CORRECT, which is a rather large number. It would be nice to have an option to set the image increment by users to help determine when the crystal dies. --[[User:Jzhu|Jzhu]] 04:53, 27 June 2011 (CEST) &#039;&#039;Comment: CORRECT prints statistics for 9 pieces of the DATA_RANGE. In the absence of an option to modify that number, the workaround is probably to run XDSSTAT to get Rmeas and I/sigma of the individual frames.&#039;&#039; --[[User:Kay|Kay]] 11:08, 2 April 2012 (CEST)</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* In CORRECT.LP, there is a section &quot;SUMMARY OF DATA SET STATISTICS FOR VARIOUS SUBSETS OF INCLUDED DATA IMAGES&quot;, which outputs data set statistics for a subset of the image with an image increment. They are very useful to determine where I should stop for processing.  For example, if I found that the Rmeas and I/sigma of image 1-180 are worse than those of image 1-160.  I then will only process image 1-160, because the last 20 images doesn&#039;t add more signal to my data. However, the image increment is automatically determined by CORRECT, which is a rather large number. It would be nice to have an option to set the image increment by users to help determine when the crystal dies. --[[User:Jzhu|Jzhu]] 04:53, 27 June 2011 (CEST) &#039;&#039;Comment: CORRECT prints statistics for 9 pieces of the DATA_RANGE. In the absence of an option to modify that number, the workaround is probably to run XDSSTAT to get Rmeas and I/sigma of the individual frames.&#039;&#039; --[[User:Kay|Kay]] 11:08, 2 April 2012 (CEST)</div></td></tr> </table> Kay https://wiki.uni-konstanz.de/xds/index.php?title=Wishlist&diff=3343&oldid=prev Kay: /* Bugs */ 2016-05-25T18:36:31Z <p><span dir="auto"><span class="autocomment">Bugs</span></span></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 19:36, 25 May 2016</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l6">Line 6:</td> <td colspan="2" class="diff-lineno">Line 6:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Bugs ==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Bugs ==</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">* The ISa printed out by XSCALE does not take a, b (as determined by CORRECT) into account. ''Fixed in the version of Dec 06, 2010''</del></div></td><td colspan="2" class="diff-side-added"></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* FRAME.cbf does not have distance and wavelength information, as well as direct beam position - would be good to have those for adxv usage.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* FRAME.cbf does not have distance and wavelength information, as well as direct beam position - would be good to have those for adxv usage.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* When scaling multiple datasets with multiple OUTPUT entries within the same XSCALE.INP file, the reported statistics within XSCALE.LP does respect the corresponding INCLUDE_RESOLUTION_RANGE= keyword entries. --[[User:Mnfodje|Mnfodje]] June 24, 2011 &lt;br&gt; &#039;&#039;Comment: XSCALE finds the highest high-resolution cutoff of all output datasets, and prints out statistics for all datasets up to this resolution. Depending on the user-input values of INCLUDE_RESOLUTION_RANGE= , this may lead to tables that e.g. have 0 reflections in the high-resolution bin(s). This does not affect the data that are output; the only number (I think) that is wrong in those tables is the value for the total completeness. The workaround to get that value obviously is running XSCALE separately for each resolution-truncated dataset. --[[User:Kay|Kay]] 18:21, 25 June 2011 (CEST)&#039;&#039;</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* When scaling multiple datasets with multiple OUTPUT entries within the same XSCALE.INP file, the reported statistics within XSCALE.LP does respect the corresponding INCLUDE_RESOLUTION_RANGE= keyword entries. --[[User:Mnfodje|Mnfodje]] June 24, 2011 &lt;br&gt; &#039;&#039;Comment: XSCALE finds the highest high-resolution cutoff of all output datasets, and prints out statistics for all datasets up to this resolution. Depending on the user-input values of INCLUDE_RESOLUTION_RANGE= , this may lead to tables that e.g. have 0 reflections in the high-resolution bin(s). This does not affect the data that are output; the only number (I think) that is wrong in those tables is the value for the total completeness. The workaround to get that value obviously is running XSCALE separately for each resolution-truncated dataset. --[[User:Kay|Kay]] 18:21, 25 June 2011 (CEST)&#039;&#039;</div></td></tr> </table> Kay https://wiki.uni-konstanz.de/xds/index.php?title=Wishlist&diff=3147&oldid=prev Kay: /* Would be nice to have */ 2015-05-20T07:35:20Z <p><span dir="auto"><span class="autocomment">Would be nice to have</span></span></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 08:35, 20 May 2015</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l13">Line 13:</td> <td colspan="2" class="diff-lineno">Line 13:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Would be nice to have ==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Would be nice to have ==</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Add the REIDX keyword to XDSCONV. This would enable scaling in a centered spacegroup, and using P1 for the final dataset.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Add the REIDX keyword to XDSCONV. This would enable scaling in a centered spacegroup, and using P1 for the final dataset.</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>* Add a SKIP_RANGE keyword similar to SPOT_RANGE which enables skipping multiple ranges of frames from the specified DATA_RANGE. XDS should just ignore those frames as if they were supposed to exist but do not. --[[User:Mnfodje|Mnfodje]] 15:07, 1 November 2010 (UTC). &#039;&#039;Comment: the workaround is to just rename the frames that you wish to skip; the Unix &quot;rename&quot; commmand is very handy for this, e.g. &quot;rename peak bad_peak peak_1_2*.cbf&quot; would rename frames <del style="font-weight: bold; text-decoration: none;">200 to 299</del>. Ignore the error messages from INTEGRATE about frames that it didn&#039;t find; there are no adverse effects. --[[User:Kay|Kay]] 12:38, 7 November 2010 (UTC)&#039;&#039;</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>* Add a SKIP_RANGE keyword similar to SPOT_RANGE which enables skipping multiple ranges of frames from the specified DATA_RANGE. XDS should just ignore those frames as if they were supposed to exist but do not. --[[User:Mnfodje|Mnfodje]] 15:07, 1 November 2010 (UTC). &#039;&#039;Comment: the workaround is to just rename the frames that you wish to skip; the Unix &quot;rename&quot; commmand is very handy for this, e.g. &quot;rename peak bad_peak peak_1_2*.cbf&quot; would rename frames <ins style="font-weight: bold; text-decoration: none;">peak_1_2*.cbf by substituting the letters &#039;peak&#039; by the letters &#039;bad_peak&#039; in the filenames</ins>. Ignore the error messages from INTEGRATE about frames that it didn&#039;t find; there are no adverse effects. --[[User:Kay|Kay]] 12:38, 7 November 2010 (UTC)&#039;&#039;</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* if the first frame of DATA_RANGE cannot be found in CORRECT (because the frames have already been deleted or so), xds should pick up QX, QY, NX, NY from XDS.INP. &#039;&#039;Fixed in the version of Dec 06, 2010&#039;&#039;</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* if the first frame of DATA_RANGE cannot be found in CORRECT (because the frames have already been deleted or so), xds should pick up QX, QY, NX, NY from XDS.INP. &#039;&#039;Fixed in the version of Dec 06, 2010&#039;&#039;</div></td></tr> </table> Kay https://wiki.uni-konstanz.de/xds/index.php?title=Wishlist&diff=2746&oldid=prev Kay: /* Would be nice to have */ 2013-05-20T06:30:38Z <p><span dir="auto"><span class="autocomment">Would be nice to have</span></span></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 07:30, 20 May 2013</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l37">Line 37:</td> <td colspan="2" class="diff-lineno">Line 37:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>--[[User:Kay|Kay]] 14:30, 12 November 2007 (CET)</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>--[[User:Kay|Kay]] 14:30, 12 November 2007 (CET)</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>* INCLUDE_RESOLUTION_RANGE= should be respected by IDXREF because this could be used to prevent ice rings from disturbing the indexing. Drawback: one would have to change INCLUDE_RESOLUTION_RANGE= after running IDXREF.&lt;br /&gt;Probably better: EXCLUDE_RESOLUTION_RANGE= should be respected by IDXREF. Drawback: geometrical parameters (in particular the direct beam position) are unrefined when resolution is calculated in IDXREF. <del style="font-weight: bold; text-decoration: none;">&lt;br /&gt; Probably best</del>: <del style="font-weight: bold; text-decoration: none;">a new keyword for this purpose. &lt;br /&gt; For a workaround</del>, <del style="font-weight: bold; text-decoration: none;">see [[Ice_rings]]</del>. <del style="font-weight: bold; text-decoration: none;">&lt;br /&gt; Based on discussion with Clemens Vonrhein --[[User:Kay|Kay]] 12:16, 16 November 2007 (CET)</del></div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>* INCLUDE_RESOLUTION_RANGE= should be respected by IDXREF because this could be used to prevent ice rings from disturbing the indexing. Drawback: one would have to change INCLUDE_RESOLUTION_RANGE= after running IDXREF.&lt;br /&gt;Probably better: EXCLUDE_RESOLUTION_RANGE= should be respected by IDXREF. Drawback: geometrical parameters (in particular the direct beam position) are unrefined when resolution is calculated in IDXREF. <ins style="font-weight: bold; text-decoration: none;">&#039;&#039;Solution</ins>: <ins style="font-weight: bold; text-decoration: none;">Both INCLUDE_RESOLUTION_RANGE and EXCLUDE_RESOLUTION_RANGE are evaluated by IDXREF since version March-30</ins>, <ins style="font-weight: bold; text-decoration: none;">2013</ins>.<ins style="font-weight: bold; text-decoration: none;">&#039;&#039;</ins></div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* a keyword REJECT_ALIEN= with a default of 20. This would be the cutoff for automatic rejection of &quot;aliens&quot;. See [[Optimization#Wilson%20outliers%20(aliens)]]--[[User:Kay|Kay]] 10:29, 27 November 2007 (CET). &#039;&#039; This was implemented in January 2010.&#039;&#039;</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* a keyword REJECT_ALIEN= with a default of 20. This would be the cutoff for automatic rejection of &quot;aliens&quot;. See [[Optimization#Wilson%20outliers%20(aliens)]]--[[User:Kay|Kay]] 10:29, 27 November 2007 (CET). &#039;&#039; This was implemented in January 2010.&#039;&#039;</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Automated Direct Beam Position Recognition from Direct Beam Shots: The [[Features that are not officially documented|undocumented]] DIRB option should be announced and extended. I would suggest the following: a new input keyword &quot;NAME_OF_DIRB_FRAME=&quot; instead of interactive input is used to specifiy the direct beam shot frame. As a default &quot;NAME_OF_DIRB_FRAME=&quot; should use frame 0 of the current Name_Template_of_data_frames selection. Avoiding interactive input would facilitate automated script based processing and avoid the use of erroneous direct beam position from headers or manual input.--[[User:Tmaier|Tmaier]] 13:24, 13 December 2007 (CET)</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Automated Direct Beam Position Recognition from Direct Beam Shots: The [[Features that are not officially documented|undocumented]] DIRB option should be announced and extended. I would suggest the following: a new input keyword &quot;NAME_OF_DIRB_FRAME=&quot; instead of interactive input is used to specifiy the direct beam shot frame. As a default &quot;NAME_OF_DIRB_FRAME=&quot; should use frame 0 of the current Name_Template_of_data_frames selection. Avoiding interactive input would facilitate automated script based processing and avoid the use of erroneous direct beam position from headers or manual input.--[[User:Tmaier|Tmaier]] 13:24, 13 December 2007 (CET)</div></td></tr> </table> Kay https://wiki.uni-konstanz.de/xds/index.php?title=Wishlist&diff=2691&oldid=prev Kay: /* Would be nice to have */ 2012-12-19T21:12:32Z <p><span dir="auto"><span class="autocomment">Would be nice to have</span></span></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 22:12, 19 December 2012</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l12">Line 12:</td> <td colspan="2" class="diff-lineno">Line 12:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Would be nice to have ==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Would be nice to have ==</div></td></tr> <tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">* Add the REIDX keyword to XDSCONV. This would enable scaling in a centered spacegroup, and using P1 for the final dataset.</ins></div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Add a SKIP_RANGE keyword similar to SPOT_RANGE which enables skipping multiple ranges of frames from the specified DATA_RANGE. XDS should just ignore those frames as if they were supposed to exist but do not. --[[User:Mnfodje|Mnfodje]] 15:07, 1 November 2010 (UTC). &#039;&#039;Comment: the workaround is to just rename the frames that you wish to skip; the Unix &quot;rename&quot; commmand is very handy for this, e.g. &quot;rename peak bad_peak peak_1_2*.cbf&quot; would rename frames 200 to 299. Ignore the error messages from INTEGRATE about frames that it didn&#039;t find; there are no adverse effects. --[[User:Kay|Kay]] 12:38, 7 November 2010 (UTC)&#039;&#039;</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Add a SKIP_RANGE keyword similar to SPOT_RANGE which enables skipping multiple ranges of frames from the specified DATA_RANGE. XDS should just ignore those frames as if they were supposed to exist but do not. --[[User:Mnfodje|Mnfodje]] 15:07, 1 November 2010 (UTC). &#039;&#039;Comment: the workaround is to just rename the frames that you wish to skip; the Unix &quot;rename&quot; commmand is very handy for this, e.g. &quot;rename peak bad_peak peak_1_2*.cbf&quot; would rename frames 200 to 299. Ignore the error messages from INTEGRATE about frames that it didn&#039;t find; there are no adverse effects. --[[User:Kay|Kay]] 12:38, 7 November 2010 (UTC)&#039;&#039;</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr> </table> Kay https://wiki.uni-konstanz.de/xds/index.php?title=Wishlist&diff=2612&oldid=prev Kay: /* Would be nice to have */ 2012-04-02T09:23:43Z <p><span dir="auto"><span class="autocomment">Would be nice to have</span></span></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 10:23, 2 April 2012</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l41">Line 41:</td> <td colspan="2" class="diff-lineno">Line 41:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Option to write out FRAME.PCK for visual control for every nth image, e.g. controlled by a keyword &quot;FRAMEPCK_EVERY_NTH=&quot; with default FRAMEPCK_EVERY_NTH=0 i.e. single FRAME_NTH.PCK as in current version, the option  FRAMEPCK_EVERY_NTH=B i.e. writing one FRAME_NTH.PCK per batch in INTEGRATE, and the option to provide an integer number n to get FRAME_NTH.PCK for every nth original image.--[[User:Tmaier|Tmaier]] 13:37, 13 December 2007 (CET)</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Option to write out FRAME.PCK for visual control for every nth image, e.g. controlled by a keyword &quot;FRAMEPCK_EVERY_NTH=&quot; with default FRAMEPCK_EVERY_NTH=0 i.e. single FRAME_NTH.PCK as in current version, the option  FRAMEPCK_EVERY_NTH=B i.e. writing one FRAME_NTH.PCK per batch in INTEGRATE, and the option to provide an integer number n to get FRAME_NTH.PCK for every nth original image.--[[User:Tmaier|Tmaier]] 13:37, 13 December 2007 (CET)</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Option to produce harvest files from CORRECT and XSCALE for deposition of structures.--[[User:Graeme|Graeme]] 18 February 2008. Clarifying this in response to question: Mosflm and Scala both produce files which contain information which can be included at deposition - this is produced as separate Harvest files, based on the statistics already generated by the programs. These harvest files are in mmCIF format, and I will upload a couple if I can figure out how. This does require a certain amount of administrative information (a &quot;name&quot; for the project and dataset) but could be easily rectified by adding a keyword: HARVEST_PROJECT= HARVEST_DATASET= which could then produce PROJECT_DATASET.xds or .xscale depending on the program. [[User:Graeme|Graeme]] 30 May 2008.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Option to produce harvest files from CORRECT and XSCALE for deposition of structures.--[[User:Graeme|Graeme]] 18 February 2008. Clarifying this in response to question: Mosflm and Scala both produce files which contain information which can be included at deposition - this is produced as separate Harvest files, based on the statistics already generated by the programs. These harvest files are in mmCIF format, and I will upload a couple if I can figure out how. This does require a certain amount of administrative information (a &quot;name&quot; for the project and dataset) but could be easily rectified by adding a keyword: HARVEST_PROJECT= HARVEST_DATASET= which could then produce PROJECT_DATASET.xds or .xscale depending on the program. [[User:Graeme|Graeme]] 30 May 2008.</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>* In CORRECT.LP, there is a section &quot;SUMMARY OF DATA SET STATISTICS FOR VARIOUS SUBSETS OF INCLUDED DATA IMAGES&quot;, which outputs data set statistics for a subset of the image with an image increment. They are very useful to determine where I should stop for processing.  For example, if I found that the Rmeas and I/sigma of image 1-180 are worse than those of image 1-160.  I then will only process image 1-160, because the last 20 images doesn&#039;t add more signal to my data. However, the image increment is automatically determined by CORRECT, which is a rather large number. It would be nice to have an option to set the image increment by users to help determine when the crystal dies. --[[User:Jzhu|Jzhu]] 04:53, 27 June 2011 (CEST) &#039;&#039;Comment: CORRECT prints statistics for <del style="font-weight: bold; text-decoration: none;">8 </del>pieces of the DATA_RANGE. In the absence of an option to modify that number, the workaround is probably to run XDSSTAT to get Rmeas and I/sigma of the individual frames.&#039;&#039; --[[User:Kay|Kay]] 11:08, 2 April 2012 (CEST)</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>* In CORRECT.LP, there is a section &quot;SUMMARY OF DATA SET STATISTICS FOR VARIOUS SUBSETS OF INCLUDED DATA IMAGES&quot;, which outputs data set statistics for a subset of the image with an image increment. They are very useful to determine where I should stop for processing.  For example, if I found that the Rmeas and I/sigma of image 1-180 are worse than those of image 1-160.  I then will only process image 1-160, because the last 20 images doesn&#039;t add more signal to my data. However, the image increment is automatically determined by CORRECT, which is a rather large number. It would be nice to have an option to set the image increment by users to help determine when the crystal dies. --[[User:Jzhu|Jzhu]] 04:53, 27 June 2011 (CEST) &#039;&#039;Comment: CORRECT prints statistics for <ins style="font-weight: bold; text-decoration: none;">9 </ins>pieces of the DATA_RANGE. In the absence of an option to modify that number, the workaround is probably to run XDSSTAT to get Rmeas and I/sigma of the individual frames.&#039;&#039; --[[User:Kay|Kay]] 11:08, 2 April 2012 (CEST)</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Cosmetical ==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Cosmetical ==</div></td></tr> </table> Kay https://wiki.uni-konstanz.de/xds/index.php?title=Wishlist&diff=2611&oldid=prev Kay: /* Would be nice to have */ 2012-04-02T09:08:04Z <p><span dir="auto"><span class="autocomment">Would be nice to have</span></span></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 10:08, 2 April 2012</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l41">Line 41:</td> <td colspan="2" class="diff-lineno">Line 41:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Option to write out FRAME.PCK for visual control for every nth image, e.g. controlled by a keyword &quot;FRAMEPCK_EVERY_NTH=&quot; with default FRAMEPCK_EVERY_NTH=0 i.e. single FRAME_NTH.PCK as in current version, the option  FRAMEPCK_EVERY_NTH=B i.e. writing one FRAME_NTH.PCK per batch in INTEGRATE, and the option to provide an integer number n to get FRAME_NTH.PCK for every nth original image.--[[User:Tmaier|Tmaier]] 13:37, 13 December 2007 (CET)</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Option to write out FRAME.PCK for visual control for every nth image, e.g. controlled by a keyword &quot;FRAMEPCK_EVERY_NTH=&quot; with default FRAMEPCK_EVERY_NTH=0 i.e. single FRAME_NTH.PCK as in current version, the option  FRAMEPCK_EVERY_NTH=B i.e. writing one FRAME_NTH.PCK per batch in INTEGRATE, and the option to provide an integer number n to get FRAME_NTH.PCK for every nth original image.--[[User:Tmaier|Tmaier]] 13:37, 13 December 2007 (CET)</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Option to produce harvest files from CORRECT and XSCALE for deposition of structures.--[[User:Graeme|Graeme]] 18 February 2008. Clarifying this in response to question: Mosflm and Scala both produce files which contain information which can be included at deposition - this is produced as separate Harvest files, based on the statistics already generated by the programs. These harvest files are in mmCIF format, and I will upload a couple if I can figure out how. This does require a certain amount of administrative information (a &quot;name&quot; for the project and dataset) but could be easily rectified by adding a keyword: HARVEST_PROJECT= HARVEST_DATASET= which could then produce PROJECT_DATASET.xds or .xscale depending on the program. [[User:Graeme|Graeme]] 30 May 2008.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Option to produce harvest files from CORRECT and XSCALE for deposition of structures.--[[User:Graeme|Graeme]] 18 February 2008. Clarifying this in response to question: Mosflm and Scala both produce files which contain information which can be included at deposition - this is produced as separate Harvest files, based on the statistics already generated by the programs. These harvest files are in mmCIF format, and I will upload a couple if I can figure out how. This does require a certain amount of administrative information (a &quot;name&quot; for the project and dataset) but could be easily rectified by adding a keyword: HARVEST_PROJECT= HARVEST_DATASET= which could then produce PROJECT_DATASET.xds or .xscale depending on the program. [[User:Graeme|Graeme]] 30 May 2008.</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>* In CORRECT.LP, there is a section &quot;SUMMARY OF DATA SET STATISTICS FOR VARIOUS SUBSETS OF INCLUDED DATA IMAGES&quot;, which outputs data set statistics for a subset of the image with an image increment. They are very useful to determine where I should stop for processing.  For example, if I found that the Rmeas and I/sigma of image 1-180 are worse than those of image 1-160.  I then will only process image 1-160, because the last 20 images doesn&#039;t add more signal to my data. However, the image increment is automatically determined by CORRECT, which is a rather large number. It would be nice to have an option to set the image increment by users to help determine when the crystal dies. --[[User:Jzhu|Jzhu]] 04:53, 27 June 2011 (CEST) CORRECT prints statistics for 8 pieces of the DATA_RANGE. In the absence of an option to modify that number, the workaround is probably to run XDSSTAT to get Rmeas and I/sigma of the individual frames.</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>* In CORRECT.LP, there is a section &quot;SUMMARY OF DATA SET STATISTICS FOR VARIOUS SUBSETS OF INCLUDED DATA IMAGES&quot;, which outputs data set statistics for a subset of the image with an image increment. They are very useful to determine where I should stop for processing.  For example, if I found that the Rmeas and I/sigma of image 1-180 are worse than those of image 1-160.  I then will only process image 1-160, because the last 20 images doesn&#039;t add more signal to my data. However, the image increment is automatically determined by CORRECT, which is a rather large number. It would be nice to have an option to set the image increment by users to help determine when the crystal dies. --[[User:Jzhu|Jzhu]] 04:53, 27 June 2011 (CEST) <ins style="font-weight: bold; text-decoration: none;">&#039;&#039;Comment: </ins>CORRECT prints statistics for 8 pieces of the DATA_RANGE. In the absence of an option to modify that number, the workaround is probably to run XDSSTAT to get Rmeas and I/sigma of the individual frames.<ins style="font-weight: bold; text-decoration: none;">&#039;&#039; --[[User:Kay|Kay]] 11:08, 2 April 2012 (CEST)</ins></div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Cosmetical ==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Cosmetical ==</div></td></tr> </table> Kay https://wiki.uni-konstanz.de/xds/index.php?title=Wishlist&diff=2610&oldid=prev Kay: /* Would be nice to have */ 2012-04-02T09:07:03Z <p><span dir="auto"><span class="autocomment">Would be nice to have</span></span></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 10:07, 2 April 2012</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l41">Line 41:</td> <td colspan="2" class="diff-lineno">Line 41:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Option to write out FRAME.PCK for visual control for every nth image, e.g. controlled by a keyword &quot;FRAMEPCK_EVERY_NTH=&quot; with default FRAMEPCK_EVERY_NTH=0 i.e. single FRAME_NTH.PCK as in current version, the option  FRAMEPCK_EVERY_NTH=B i.e. writing one FRAME_NTH.PCK per batch in INTEGRATE, and the option to provide an integer number n to get FRAME_NTH.PCK for every nth original image.--[[User:Tmaier|Tmaier]] 13:37, 13 December 2007 (CET)</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Option to write out FRAME.PCK for visual control for every nth image, e.g. controlled by a keyword &quot;FRAMEPCK_EVERY_NTH=&quot; with default FRAMEPCK_EVERY_NTH=0 i.e. single FRAME_NTH.PCK as in current version, the option  FRAMEPCK_EVERY_NTH=B i.e. writing one FRAME_NTH.PCK per batch in INTEGRATE, and the option to provide an integer number n to get FRAME_NTH.PCK for every nth original image.--[[User:Tmaier|Tmaier]] 13:37, 13 December 2007 (CET)</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Option to produce harvest files from CORRECT and XSCALE for deposition of structures.--[[User:Graeme|Graeme]] 18 February 2008. Clarifying this in response to question: Mosflm and Scala both produce files which contain information which can be included at deposition - this is produced as separate Harvest files, based on the statistics already generated by the programs. These harvest files are in mmCIF format, and I will upload a couple if I can figure out how. This does require a certain amount of administrative information (a &quot;name&quot; for the project and dataset) but could be easily rectified by adding a keyword: HARVEST_PROJECT= HARVEST_DATASET= which could then produce PROJECT_DATASET.xds or .xscale depending on the program. [[User:Graeme|Graeme]] 30 May 2008.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Option to produce harvest files from CORRECT and XSCALE for deposition of structures.--[[User:Graeme|Graeme]] 18 February 2008. Clarifying this in response to question: Mosflm and Scala both produce files which contain information which can be included at deposition - this is produced as separate Harvest files, based on the statistics already generated by the programs. These harvest files are in mmCIF format, and I will upload a couple if I can figure out how. This does require a certain amount of administrative information (a &quot;name&quot; for the project and dataset) but could be easily rectified by adding a keyword: HARVEST_PROJECT= HARVEST_DATASET= which could then produce PROJECT_DATASET.xds or .xscale depending on the program. [[User:Graeme|Graeme]] 30 May 2008.</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>* In CORRECT.LP, there is a section &quot;SUMMARY OF DATA SET STATISTICS FOR VARIOUS SUBSETS OF INCLUDED DATA IMAGES&quot;, which outputs data set statistics for a subset of the image with an image increment. They are very useful to determine where I should stop for processing.  For example, if I found that the Rmeas and I/sigma of image 1-180 are worse than those of image 1-160.  I then will only process image 1-160, because the last 20 images doesn&#039;t add more signal to my data. However, the image increment is automatically determined by CORRECT, which is a rather large number. It would be nice to have an option to set the image increment by users to help determine when the crystal dies. --[[User:Jzhu|Jzhu]] 04:53, 27 June 2011 (CEST)</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>* In CORRECT.LP, there is a section &quot;SUMMARY OF DATA SET STATISTICS FOR VARIOUS SUBSETS OF INCLUDED DATA IMAGES&quot;, which outputs data set statistics for a subset of the image with an image increment. They are very useful to determine where I should stop for processing.  For example, if I found that the Rmeas and I/sigma of image 1-180 are worse than those of image 1-160.  I then will only process image 1-160, because the last 20 images doesn&#039;t add more signal to my data. However, the image increment is automatically determined by CORRECT, which is a rather large number. It would be nice to have an option to set the image increment by users to help determine when the crystal dies. --[[User:Jzhu|Jzhu]] 04:53, 27 June 2011 (CEST) <ins style="font-weight: bold; text-decoration: none;">CORRECT prints statistics for 8 pieces of the DATA_RANGE. In the absence of an option to modify that number, the workaround is probably to run XDSSTAT to get Rmeas and I/sigma of the individual frames.</ins></div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br/></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Cosmetical ==</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Cosmetical ==</div></td></tr> </table> Kay