https://wiki.uni-konstanz.de/xds/index.php?title=INTEGRATE&feed=atom&action=history INTEGRATE - Revision history 2024-03-28T23:21:52Z Revision history for this page on the wiki MediaWiki 1.39.6 https://wiki.uni-konstanz.de/xds/index.php?title=INTEGRATE&diff=2306&oldid=prev Karsten: /* How does INTEGRATE work? */ 2011-02-07T11:14:59Z <p><span dir="auto"><span class="autocomment">How does INTEGRATE work?</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 12:14, 7 February 2011</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l46">Line 46:</td> <td colspan="2" class="diff-lineno">Line 46:</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>* as a user, when your crystal-detector distance was chosen too low, or the reflections are very broad, or if the crystal has a high mosaicity (all of which result in many overlaps), you may try reducing MINPK down to some percentage between 75 (the default) and (say) 50. This will result in more completeness, &#039;&#039;but you should monitor the quality of the resulting data&#039;&#039;. Conversely, if you raise MINPK above 75 you will discard more reflections, but the resulting dataset may be cleaner - again: &#039;&#039;check the statistics&#039;&#039;. In particular, the latest versions of [[XDSSTAT]] prints out R_meas as a function of PEAK and intensity.</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>* as a user, when your crystal-detector distance was chosen too low, or the reflections are very broad, or if the crystal has a high mosaicity (all of which result in many overlaps), you may try reducing MINPK down to some percentage between 75 (the default) and (say) 50. This will result in more completeness, &#039;&#039;but you should monitor the quality of the resulting data&#039;&#039;. Conversely, if you raise MINPK above 75 you will discard more reflections, but the resulting dataset may be cleaner - again: &#039;&#039;check the statistics&#039;&#039;. In particular, the latest versions of [[XDSSTAT]] prints out R_meas as a function of PEAK and intensity.</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>* this method degrades if the average profiles cannot be completey formed, as the scaling-up relies on their accuracy. This may happen if the reflections are too close in x,y and, at the same time, the mosaicity is high (such that no lunes exist, with edges that help constructing the average profiles). &#039;&#039;It is therefore useful to check the printed profiles in INTEGRATE.LP&#039;&#039;. Again, the latest versions of [[XDSSTAT]] help to find the best compromise between data quality and completeness.</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>* this method degrades if the average profiles cannot be completey formed, as the scaling-up relies on their accuracy. This may happen if the reflections are too close in x,y and, at the same time, the mosaicity is high (such that no lunes exist, with edges that help constructing the average profiles). &#039;&#039;It is therefore useful to check the printed profiles in INTEGRATE.LP&#039;&#039;. Again, the latest versions of [[XDSSTAT]] help to find the best compromise between data quality and completeness.</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;">test edit after upgrade to 1.16.2</del></div></td><td colspan="2" class="diff-side-added"></td></tr> </table> Karsten https://wiki.uni-konstanz.de/xds/index.php?title=INTEGRATE&diff=2305&oldid=prev Karsten: /* How does INTEGRATE work? */ 2011-02-07T11:14:47Z <p><span dir="auto"><span class="autocomment">How does INTEGRATE work?</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 12:14, 7 February 2011</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l46">Line 46:</td> <td colspan="2" class="diff-lineno">Line 46:</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>* as a user, when your crystal-detector distance was chosen too low, or the reflections are very broad, or if the crystal has a high mosaicity (all of which result in many overlaps), you may try reducing MINPK down to some percentage between 75 (the default) and (say) 50. This will result in more completeness, &#039;&#039;but you should monitor the quality of the resulting data&#039;&#039;. Conversely, if you raise MINPK above 75 you will discard more reflections, but the resulting dataset may be cleaner - again: &#039;&#039;check the statistics&#039;&#039;. In particular, the latest versions of [[XDSSTAT]] prints out R_meas as a function of PEAK and intensity.</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>* as a user, when your crystal-detector distance was chosen too low, or the reflections are very broad, or if the crystal has a high mosaicity (all of which result in many overlaps), you may try reducing MINPK down to some percentage between 75 (the default) and (say) 50. This will result in more completeness, &#039;&#039;but you should monitor the quality of the resulting data&#039;&#039;. Conversely, if you raise MINPK above 75 you will discard more reflections, but the resulting dataset may be cleaner - again: &#039;&#039;check the statistics&#039;&#039;. In particular, the latest versions of [[XDSSTAT]] prints out R_meas as a function of PEAK and intensity.</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>* this method degrades if the average profiles cannot be completey formed, as the scaling-up relies on their accuracy. This may happen if the reflections are too close in x,y and, at the same time, the mosaicity is high (such that no lunes exist, with edges that help constructing the average profiles). &#039;&#039;It is therefore useful to check the printed profiles in INTEGRATE.LP&#039;&#039;. Again, the latest versions of [[XDSSTAT]] help to find the best compromise between data quality and completeness.</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>* this method degrades if the average profiles cannot be completey formed, as the scaling-up relies on their accuracy. This may happen if the reflections are too close in x,y and, at the same time, the mosaicity is high (such that no lunes exist, with edges that help constructing the average profiles). &#039;&#039;It is therefore useful to check the printed profiles in INTEGRATE.LP&#039;&#039;. Again, the latest versions of [[XDSSTAT]] help to find the best compromise between data quality and completeness.</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;"></ins></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;">test edit after upgrade to 1.16.2</ins></div></td></tr> </table> Karsten https://wiki.uni-konstanz.de/xds/index.php?title=INTEGRATE&diff=1922&oldid=prev Kay: /* How does INTEGRATE work? */ 2008-04-29T13:25:25Z <p><span dir="auto"><span class="autocomment">How does INTEGRATE work?</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 14:25, 29 April 2008</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l44">Line 44:</td> <td colspan="2" class="diff-lineno">Line 44:</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>* the program does &#039;&#039;not&#039;&#039; look around each reflection to detect an overlap situation, it just gathers the pixels for each reflection.</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>* the program does &#039;&#039;not&#039;&#039; look around each reflection to detect an overlap situation, it just gathers the pixels for each reflection.</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>* if two reflections differ in phi, but have the same position on the detector, then, as a consequence of step 1 the pixels are assigned to that reflection whose phi-calc is closest to the phi of the frame considered. The relative intensities of these reflections are not taken into account because at this stage they are unknown! Thus, &#039;&#039;no deconvolution is attempted&#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 two reflections differ in phi, but have the same position on the detector, then, as a consequence of step 1 the pixels are assigned to that reflection whose phi-calc is closest to the phi of the frame considered. The relative intensities of these reflections are not taken into account because at this stage they are unknown! Thus, &#039;&#039;no deconvolution is attempted&#039;&#039;.</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>* as a user, when your crystal-detector distance was chosen too low, or the reflections are very broad, or if the crystal has a high mosaicity (all of which result in many overlaps), you may try reducing MINPK down to some percentage between 75 (the default) and (say) 50. This will result in more completeness, &#039;&#039;but you should monitor the quality of the resulting data&#039;&#039;. Conversely, if you raise MINPK above 75 you will discard more reflections, but the resulting dataset may be cleaner - again: &#039;&#039;check the statistics&#039;&#039;. In particular, the latest <del style="font-weight: bold; text-decoration: none;">version </del>of [[XDSSTAT]] prints out R_meas as a function of PEAK and intensity.</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>* as a user, when your crystal-detector distance was chosen too low, or the reflections are very broad, or if the crystal has a high mosaicity (all of which result in many overlaps), you may try reducing MINPK down to some percentage between 75 (the default) and (say) 50. This will result in more completeness, &#039;&#039;but you should monitor the quality of the resulting data&#039;&#039;. Conversely, if you raise MINPK above 75 you will discard more reflections, but the resulting dataset may be cleaner - again: &#039;&#039;check the statistics&#039;&#039;. In particular, the latest <ins style="font-weight: bold; text-decoration: none;">versions </ins>of [[XDSSTAT]] prints out R_meas as a function of PEAK and intensity.</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>* this method degrades if the average profiles cannot be completey formed, as the scaling-up relies on their accuracy. This may happen if the reflections are too close in x,y and, at the same time, the mosaicity is high (such that no lunes exist, with edges that help constructing the average profiles). &#039;&#039;It is therefore useful to check the printed profiles in INTEGRATE.LP&#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>* this method degrades if the average profiles cannot be completey formed, as the scaling-up relies on their accuracy. This may happen if the reflections are too close in x,y and, at the same time, the mosaicity is high (such that no lunes exist, with edges that help constructing the average profiles). &#039;&#039;It is therefore useful to check the printed profiles in INTEGRATE.LP&#039;&#039;<ins style="font-weight: bold; text-decoration: none;">. Again, the latest versions of [[XDSSTAT]] help to find the best compromise between data quality and completeness</ins>.</div></td></tr> </table> Kay https://wiki.uni-konstanz.de/xds/index.php?title=INTEGRATE&diff=1866&oldid=prev Kay: /* How does INTEGRATE work? */ 2008-03-06T12:29:25Z <p><span dir="auto"><span class="autocomment">How does INTEGRATE work?</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 13:29, 6 March 2008</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l44">Line 44:</td> <td colspan="2" class="diff-lineno">Line 44:</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>* the program does &#039;&#039;not&#039;&#039; look around each reflection to detect an overlap situation, it just gathers the pixels for each reflection.</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>* the program does &#039;&#039;not&#039;&#039; look around each reflection to detect an overlap situation, it just gathers the pixels for each reflection.</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>* if two reflections differ in phi, but have the same position on the detector, then, as a consequence of step 1 the pixels are assigned to that reflection whose phi-calc is closest to the phi of the frame considered. The relative intensities of these reflections are not taken into account because at this stage they are unknown! Thus, &#039;&#039;no deconvolution is attempted&#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 two reflections differ in phi, but have the same position on the detector, then, as a consequence of step 1 the pixels are assigned to that reflection whose phi-calc is closest to the phi of the frame considered. The relative intensities of these reflections are not taken into account because at this stage they are unknown! Thus, &#039;&#039;no deconvolution is attempted&#039;&#039;.</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>* as a user, when your crystal-detector distance was chosen too low, or the reflections are very broad, or if the crystal has a high mosaicity (all of which result in many overlaps), you may try reducing MINPK down to some percentage between 75 and (say) 50. This will result in more completeness, &#039;&#039;but you should monitor the quality of the resulting data&#039;&#039;. Conversely, if you raise MINPK above <del style="font-weight: bold; text-decoration: none;">its default of </del>75 you will discard more reflections, but the resulting dataset may be cleaner - again: &#039;&#039;check the statistics&#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>* as a user, when your crystal-detector distance was chosen too low, or the reflections are very broad, or if the crystal has a high mosaicity (all of which result in many overlaps), you may try reducing MINPK down to some percentage between 75 <ins style="font-weight: bold; text-decoration: none;">(the default) </ins>and (say) 50. This will result in more completeness, &#039;&#039;but you should monitor the quality of the resulting data&#039;&#039;. Conversely, if you raise MINPK above 75 you will discard more reflections, but the resulting dataset may be cleaner - again: &#039;&#039;check the statistics&#039;&#039;<ins style="font-weight: bold; text-decoration: none;">. In particular, the latest version of [[XDSSTAT]] prints out R_meas as a function of PEAK and intensity</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>* this method degrades if the average profiles cannot be completey formed, as the scaling-up relies on their accuracy. This may happen if the reflections are too close in x,y and, at the same time, the mosaicity is high (such that no lunes exist, with edges that help constructing the average profiles). &#039;&#039;It is therefore useful to check the printed profiles in INTEGRATE.LP&#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>* this method degrades if the average profiles cannot be completey formed, as the scaling-up relies on their accuracy. This may happen if the reflections are too close in x,y and, at the same time, the mosaicity is high (such that no lunes exist, with edges that help constructing the average profiles). &#039;&#039;It is therefore useful to check the printed profiles in INTEGRATE.LP&#039;&#039;.</div></td></tr> </table> Kay https://wiki.uni-konstanz.de/xds/index.php?title=INTEGRATE&diff=1856&oldid=prev Kay: /* How does INTEGRATE work? */ 2008-03-03T15:03:28Z <p><span dir="auto"><span class="autocomment">How does INTEGRATE work?</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 16:03, 3 March 2008</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l38">Line 38:</td> <td colspan="2" class="diff-lineno">Line 38:</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># &#039;&#039;&#039;average profile&#039;&#039;&#039;: the average profile is formed on a grid (using the 3D local coordinate system) from strong reflections. The signal part of the profile is defined by those gridpoints of the average profile that are above a threshold (called &quot;CUT&quot; in XDS.INP).</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># &#039;&#039;&#039;average profile&#039;&#039;&#039;: the average profile is formed on a grid (using the 3D local coordinate system) from strong reflections. The signal part of the profile is defined by those gridpoints of the average profile that are above a threshold (called &quot;CUT&quot; in XDS.INP).</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># &#039;&#039;&#039;estimating the intensity&#039;&#039;&#039;: for each reflection, the background is estimated, and the 3D profile is assembled from the pixels contributing to it. Pixels which are mostly background but whose counts are higher than expected (e.g. due to overlap) are rejected.</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># &#039;&#039;&#039;estimating the intensity&#039;&#039;&#039;: for each reflection, the background is estimated, and the 3D profile is assembled from the pixels contributing to it. Pixels which are mostly background but whose counts are higher than expected (e.g. due to overlap) are rejected.</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># &#039;&#039;&#039;handling overlap&#039;&#039;&#039;: not all pixels of a reflection, which would be required to assemble its full profile (whose shape is given by the average profile), may have been observed due to step 1. Therefore, in another pass, for each reflection, the observed fraction of its theoretical profile is calculated. If this fraction is less than a threshold (called &quot;MINPK&quot; in XDS.INP), this reflection will be discarded (&quot;too much overlap&quot;). If it is above MINPK, the observed intensity (from the incomplete profile) is scaled up with the inverse of the fraction.</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># &#039;&#039;&#039;handling overlap&#039;&#039;&#039;: not all pixels of a reflection, which would be required to assemble its full profile (whose shape is given by the average profile), may have been observed due to step 1. Therefore, in another pass, for each reflection, the observed fraction of its theoretical profile is calculated. If this fraction <ins style="font-weight: bold; text-decoration: none;">(column &quot;PEAK&quot; in XDS_ASCII.HKL) </ins>is less than a threshold (called &quot;MINPK&quot; in XDS.INP), this reflection will be discarded (&quot;too much overlap&quot;). If it is above MINPK, the observed intensity (from the incomplete profile) is scaled up with the inverse of the fraction.</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>Concerning overlap of reflections, this means that:</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>Concerning overlap of reflections, this means that:</div></td></tr> </table> Kay https://wiki.uni-konstanz.de/xds/index.php?title=INTEGRATE&diff=1807&oldid=prev Kay: /* How does INTEGRATE treat overlaps? */ 2008-02-22T07:42:12Z <p><span dir="auto"><span class="autocomment">How does INTEGRATE treat overlaps?</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 08:42, 22 February 2008</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l30">Line 30:</td> <td colspan="2" class="diff-lineno">Line 30:</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>XDS does not adjust the integration boxes such as to center them individually on the observed reflections: it only tries to minimize the deviations between observed and calculated spot coordinates by adjusting about a dozen diffraction parameters (those given by REFINE(INTEGRATE)) for the reflections in a certain range of frames (DELPHI).</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>XDS does not adjust the integration boxes such as to center them individually on the observed reflections: it only tries to minimize the deviations between observed and calculated spot coordinates by adjusting about a dozen diffraction parameters (those given by REFINE(INTEGRATE)) for the reflections in a certain range of frames (DELPHI).</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>== How does INTEGRATE <del style="font-weight: bold; text-decoration: none;">treat overlaps</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>== How does INTEGRATE <ins style="font-weight: bold; text-decoration: none;">work</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>The integration algorithm (see [http://dx.doi.org/10.1107/S0021889888007903]) proceeds along the following lines:</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>The integration algorithm (see [http://dx.doi.org/10.1107/S0021889888007903]) proceeds along the following lines:</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># pixel-labelling: the x,y,z, center of each pixel of the detector (z corresponds to phi, and the z pixelsize is delta-phi) is assigned to its closest (predicted) reflection in reciprocal space. As a consequence, &#039;&#039;each pixel of the detector is used for at most one reflection&#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># <ins style="font-weight: bold; text-decoration: none;">&#039;&#039;&#039;</ins>pixel-labelling<ins style="font-weight: bold; text-decoration: none;">&#039;&#039;&#039;</ins>: the x,y,z, center of each pixel of the detector (z corresponds to phi, and the z pixelsize is delta-phi) is assigned to its closest (predicted) reflection in reciprocal space. As a consequence, &#039;&#039;each pixel of the detector is used for at most one reflection&#039;&#039;.  </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># transformation to local coordinate system: some of these pixels will mostly allow the background estimation, others will mostly contribute to the integration area (but there is not a 1:1 relationship).  </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># <ins style="font-weight: bold; text-decoration: none;">&#039;&#039;&#039;</ins>transformation to local coordinate system<ins style="font-weight: bold; text-decoration: none;">&#039;&#039;&#039;</ins>: some of these pixels will mostly allow the background estimation, others will mostly contribute to the integration area (but there is not a 1:1 relationship).  </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># average profile: the average profile is formed on a grid (using the 3D local coordinate system) from strong reflections. The signal part of the profile is defined by those gridpoints of the average profile that are above a threshold (called &quot;CUT&quot; in XDS.INP).</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># <ins style="font-weight: bold; text-decoration: none;">&#039;&#039;&#039;</ins>average profile<ins style="font-weight: bold; text-decoration: none;">&#039;&#039;&#039;</ins>: the average profile is formed on a grid (using the 3D local coordinate system) from strong reflections. The signal part of the profile is defined by those gridpoints of the average profile that are above a threshold (called &quot;CUT&quot; in XDS.INP).</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># estimating the intensity: for each reflection, the background is estimated, and the 3D profile is assembled from the pixels contributing to it. Pixels which are mostly background but whose counts are higher than expected (e.g. due to overlap) are rejected.</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># <ins style="font-weight: bold; text-decoration: none;">&#039;&#039;&#039;</ins>estimating the intensity<ins style="font-weight: bold; text-decoration: none;">&#039;&#039;&#039;</ins>: for each reflection, the background is estimated, and the 3D profile is assembled from the pixels contributing to it. Pixels which are mostly background but whose counts are higher than expected (e.g. due to overlap) are rejected.</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># handling overlap: not all pixels of a reflection, which would be required to assemble its full profile (whose shape is given by the average profile), may have been observed due to step 1. Therefore, in another pass, for each reflection, the observed fraction of its theoretical profile is calculated. If this fraction is less than a threshold (called &quot;MINPK&quot; in XDS.INP), this reflection will be discarded (&quot;too much overlap&quot;). If it is above MINPK, the observed intensity (from the incomplete profile) is scaled up with the inverse of the fraction.</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># <ins style="font-weight: bold; text-decoration: none;">&#039;&#039;&#039;</ins>handling overlap<ins style="font-weight: bold; text-decoration: none;">&#039;&#039;&#039;</ins>: not all pixels of a reflection, which would be required to assemble its full profile (whose shape is given by the average profile), may have been observed due to step 1. Therefore, in another pass, for each reflection, the observed fraction of its theoretical profile is calculated. If this fraction is less than a threshold (called &quot;MINPK&quot; in XDS.INP), this reflection will be discarded (&quot;too much overlap&quot;). If it is above MINPK, the observed intensity (from the incomplete profile) is scaled up with the inverse of the fraction.</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;">Among other things</del>, this means that:</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><ins style="font-weight: bold; text-decoration: none;">Concerning overlap of reflections</ins>, this means that:</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>* there is &#039;&#039;no conceptual difference&#039;&#039; in XDS &#039;&#039;between overlap in x,y&#039;&#039; (due to too close detector, or smeared spots), &#039;&#039;and overlap by phi rotation&#039;&#039; (due to too large delta-phi, or high mosaicity).</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>* there is &#039;&#039;no conceptual difference&#039;&#039; in XDS &#039;&#039;between overlap in x,y&#039;&#039; (due to too close detector, or smeared spots), &#039;&#039;and overlap by phi rotation&#039;&#039; (due to too large delta-phi, or high mosaicity).</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>* the program does &#039;&#039;not&#039;&#039; look around each reflection to detect an overlap situation, it just gathers the pixels for each reflection.</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>* the program does &#039;&#039;not&#039;&#039; look around each reflection to detect an overlap situation, it just gathers the pixels for each reflection.</div></td></tr> </table> Kay https://wiki.uni-konstanz.de/xds/index.php?title=INTEGRATE&diff=1806&oldid=prev Kay: /* How does INTEGRATE treat overlaps? */ 2008-02-22T07:39:33Z <p><span dir="auto"><span class="autocomment">How does INTEGRATE treat overlaps?</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 08:39, 22 February 2008</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l32">Line 32:</td> <td colspan="2" class="diff-lineno">Line 32:</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>== How does INTEGRATE treat overlaps? ==</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>== How does INTEGRATE treat overlaps? ==</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>The integration algorithm proceeds along the following lines:</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>The integration algorithm <ins style="font-weight: bold; text-decoration: none;">(see [http://dx.doi.org/10.1107/S0021889888007903]) </ins>proceeds along the following lines:</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># the x,y,z, center of each pixel of the detector (z corresponds to phi, and the z pixelsize is delta-phi) is assigned to its <del style="font-weight: bold; text-decoration: none;">nearest </del>(predicted) reflection in reciprocal space <del style="font-weight: bold; text-decoration: none;">(&quot;pixel-labelling&quot;, see [http://dx.doi.org/10.1107/S0021889888007903])</del>. As a consequence, &#039;&#039;each pixel of the detector is used for at most one reflection&#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># <ins style="font-weight: bold; text-decoration: none;">pixel-labelling: </ins>the x,y,z, center of each pixel of the detector (z corresponds to phi, and the z pixelsize is delta-phi) is assigned to its <ins style="font-weight: bold; text-decoration: none;">closest </ins>(predicted) reflection in reciprocal space. As a consequence, &#039;&#039;each pixel of the detector is used for at most one reflection&#039;&#039;.  </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># some of these pixels will mostly allow the background estimation, others will mostly contribute to the integration area (but <del style="font-weight: bold; text-decoration: none;">as they are transformed into a local coordinate system [http://dx.doi.org/10.1107/S0021889888007903] </del>there is not a 1:1 relationship).  </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># <ins style="font-weight: bold; text-decoration: none;">transformation to local coordinate system: </ins>some of these pixels will mostly allow the background estimation, others will mostly contribute to the integration area (but there is not a 1:1 relationship).  </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># for each reflection, the background is estimated, and the 3D profile is assembled from the pixels contributing to it. Pixels which are mostly background but whose counts are higher than expected (e.g. due to overlap) are rejected.</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># <ins style="font-weight: bold; text-decoration: none;">average profile: the average profile is formed on a grid (using the 3D local coordinate system) from strong reflections. The signal part of the profile is defined by those gridpoints of the average profile that are above a threshold (called &quot;CUT&quot; in XDS.INP).</ins></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;">the average profile is formed on a grid by superimposition of strong reflections found in step 3. The signal part of the profile is defined by those gridpoints of the average profile that are above a threshold (called &quot;CUT&quot; in XDS.INP).</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><ins style="font-weight: bold; text-decoration: none;"># estimating the intensity: </ins>for each reflection, the background is estimated, and the 3D profile is assembled from the pixels contributing to it. Pixels which are mostly background but whose counts are higher than expected (e.g. due to overlap) are rejected.</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>not all pixels of a reflection, which would be required to assemble its full profile (whose shape is given by the average profile <del style="font-weight: bold; text-decoration: none;">formed in step 4</del>), may have been observed due to step 1. Therefore, in another pass, for each reflection, the observed fraction of its theoretical profile is calculated. If this fraction is less than a threshold (called &quot;MINPK&quot; in XDS.INP), this reflection will be discarded (&quot;too much overlap&quot;). If it is above MINPK, the observed intensity (from the incomplete profile) is scaled up with the inverse of the fraction.</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># <ins style="font-weight: bold; text-decoration: none;">handling overlap: </ins>not all pixels of a reflection, which would be required to assemble its full profile (whose shape is given by the average profile), may have been observed due to step 1. Therefore, in another pass, for each reflection, the observed fraction of its theoretical profile is calculated. If this fraction is less than a threshold (called &quot;MINPK&quot; in XDS.INP), this reflection will be discarded (&quot;too much overlap&quot;). If it is above MINPK, the observed intensity (from the incomplete profile) is scaled up with the inverse of the fraction.</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>Among other things, this means that:</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>Among other things, this means that:</div></td></tr> </table> Kay https://wiki.uni-konstanz.de/xds/index.php?title=INTEGRATE&diff=1805&oldid=prev Kay: /* How does INTEGRATE treat overlaps? */ 2008-02-22T07:31:38Z <p><span dir="auto"><span class="autocomment">How does INTEGRATE treat overlaps?</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 08:31, 22 February 2008</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l34">Line 34:</td> <td colspan="2" class="diff-lineno">Line 34:</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>The integration algorithm proceeds along the following lines:</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>The integration algorithm proceeds along the following lines:</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># the x,y,z, center of each pixel of the detector is assigned to its nearest (predicted) reflection in reciprocal space (&quot;pixel-labelling&quot;, see [http://dx.doi.org/10.1107/S0021889888007903]). <del style="font-weight: bold; text-decoration: none;">(The z coordinate corresponds to phi, and the z pixelsize is delta-phi.)  </del>As a consequence, each pixel of the detector is used for at most one reflection.  </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># the x,y,z, center of each pixel of the detector <ins style="font-weight: bold; text-decoration: none;">(z corresponds to phi, and the z pixelsize is delta-phi) </ins>is assigned to its nearest (predicted) reflection in reciprocal space (&quot;pixel-labelling&quot;, see [http://dx.doi.org/10.1107/S0021889888007903]). As a consequence, <ins style="font-weight: bold; text-decoration: none;">&#039;&#039;</ins>each pixel of the detector is used for at most one reflection<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># some of these pixels will mostly allow the background estimation, others will mostly contribute to the integration area (but as they are transformed into a local coordinate system [http://dx.doi.org/10.1107/S0021889888007903] there is not a 1:1 relationship).  </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># some of these pixels will mostly allow the background estimation, others will mostly contribute to the integration area (but as they are transformed into a local coordinate system [http://dx.doi.org/10.1107/S0021889888007903] there is not a 1:1 relationship).  </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># for each reflection, the background is estimated, and the 3D profile is assembled from the pixels contributing to it. Pixels which are mostly background but whose counts are higher than expected (e.g. due to overlap) are rejected.</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># for each reflection, the background is estimated, and the 3D profile is assembled from the pixels contributing to it. Pixels which are mostly background but whose counts are higher than expected (e.g. due to overlap) are rejected.</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># the average profile is formed on a grid by superimposition of strong reflections found in step 3. The signal part of the profile is defined by those gridpoints of the average profile that are above a threshold (called &quot;CUT&quot; in XDS.INP).</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># the average profile is formed on a grid by superimposition of strong reflections found in step 3. The signal part of the profile is defined by those gridpoints of the average profile that are above a threshold (called &quot;CUT&quot; in XDS.INP).</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># not all pixels of a reflection, which would be required to assemble its full profile (whose shape is given by the average profile formed in step 4), may have been observed due to step 1. Therefore, in another pass, for each reflection, the observed fraction of its theoretical profile is calculated. If this fraction is less than a threshold (called &quot;MINPK&quot; in XDS.INP), this reflection will be discarded (&quot;too much overlap&quot;). If it is above MINPK, the observed intensity (from the incomplete profile) is scaled up with the inverse of the fraction<del style="font-weight: bold; text-decoration: none;">. Of course this scaling-up relies on the accuracy of the average profile</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># not all pixels of a reflection, which would be required to assemble its full profile (whose shape is given by the average profile formed in step 4), may have been observed due to step 1. Therefore, in another pass, for each reflection, the observed fraction of its theoretical profile is calculated. If this fraction is less than a threshold (called &quot;MINPK&quot; in XDS.INP), this reflection will be discarded (&quot;too much overlap&quot;). If it is above MINPK, the observed intensity (from the incomplete profile) is scaled up with the inverse of the fraction.</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>Among other things, this means that:</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>Among other things, this means that:</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>* there is no conceptual difference in XDS between overlap <del style="font-weight: bold; text-decoration: none;">on a frame </del>(due to too close detector, or smeared spots), and overlap by phi rotation (due to too large delta-phi, or high mosaicity).</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>* there is <ins style="font-weight: bold; text-decoration: none;">&#039;&#039;</ins>no conceptual difference<ins style="font-weight: bold; text-decoration: none;">&#039;&#039; </ins>in XDS <ins style="font-weight: bold; text-decoration: none;">&#039;&#039;</ins>between overlap <ins style="font-weight: bold; text-decoration: none;">in x,y&#039;&#039; </ins>(due to too close detector, or smeared spots), <ins style="font-weight: bold; text-decoration: none;">&#039;&#039;</ins>and overlap by phi rotation<ins style="font-weight: bold; text-decoration: none;">&#039;&#039; </ins>(due to too large delta-phi, or high mosaicity).</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>* the program does &#039;&#039;not&#039;&#039; look around each reflection to detect an overlap situation, it just gathers the pixels for each reflection.</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>* the program does &#039;&#039;not&#039;&#039; look around each reflection to detect an overlap situation, it just gathers the pixels for each reflection.</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>* if two reflections differ in phi, but have the same position on the detector, then, as a consequence of step 1 the pixels are assigned to that reflection whose phi-calc is closest to the phi of the frame considered. The relative intensities of these reflections are not taken into account because at this stage they are unknown! Thus, no deconvolution is attempted.</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>* if two reflections differ in phi, but have the same position on the detector, then, as a consequence of step 1 the pixels are assigned to that reflection whose phi-calc is closest to the phi of the frame considered. The relative intensities of these reflections are not taken into account because at this stage they are unknown! Thus, <ins style="font-weight: bold; text-decoration: none;">&#039;&#039;</ins>no deconvolution is attempted<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>* as a user, when your crystal-detector distance was chosen too low, or the reflections are very broad, or if the crystal has a high mosaicity (all of which result in many overlaps), you may try reducing MINPK down to some percentage between 75 and (say) 50. This will result in more completeness, &#039;&#039;but you should monitor the quality of the resulting data&#039;&#039;. Conversely, if you raise MINPK above its default of 75 you will discard more reflections, but the resulting dataset may be cleaner - again: &#039;&#039;check the statistics&#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>* as a user, when your crystal-detector distance was chosen too low, or the reflections are very broad, or if the crystal has a high mosaicity (all of which result in many overlaps), you may try reducing MINPK down to some percentage between 75 and (say) 50. This will result in more completeness, &#039;&#039;but you should monitor the quality of the resulting data&#039;&#039;. Conversely, if you raise MINPK above its default of 75 you will discard more reflections, but the resulting dataset may be cleaner - again: &#039;&#039;check the statistics&#039;&#039;.</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>* this method degrades if the average profiles cannot be completey formed. This may happen if the reflections are too close in x,y and, at the same time, the mosaicity is high (such that no lunes exist, with edges that help constructing the average profiles).</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>* this method degrades if the average profiles cannot be completey formed<ins style="font-weight: bold; text-decoration: none;">, as the scaling-up relies on their accuracy</ins>. This may happen if the reflections are too close in x,y and, at the same time, the mosaicity is high (such that no lunes exist, with edges that help constructing the average profiles)<ins style="font-weight: bold; text-decoration: none;">. &#039;&#039;It is therefore useful to check the printed profiles in INTEGRATE.LP&#039;&#039;</ins>.</div></td></tr> </table> Kay https://wiki.uni-konstanz.de/xds/index.php?title=INTEGRATE&diff=1804&oldid=prev Kay at 07:22, 22 February 2008 2008-02-22T07:22:48Z <p></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 08:22, 22 February 2008</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l34">Line 34:</td> <td colspan="2" class="diff-lineno">Line 34:</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>The integration algorithm proceeds along the following lines:</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>The integration algorithm proceeds along the following lines:</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># the x,y,z, center of each pixel of the detector is assigned to its nearest (predicted) reflection in reciprocal space (&quot;pixel-labelling&quot;, see [http://dx.doi.org/10.1107/S0021889888007903]). (The z coordinate corresponds to phi, and the z pixelsize is delta-phi.)</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># the x,y,z, center of each pixel of the detector is assigned to its nearest (predicted) reflection in reciprocal space (&quot;pixel-labelling&quot;, see [http://dx.doi.org/10.1107/S0021889888007903]). (The z coordinate corresponds to phi, and the z pixelsize is delta-phi.) <ins style="font-weight: bold; text-decoration: none;"> As a consequence, each pixel of the detector is used for at most one reflection. </ins></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># some of these pixels will mostly allow the background estimation, others will mostly contribute to the integration area (but as they are transformed into a local coordinate system [http://dx.doi.org/10.1107/S0021889888007903] there is not a 1:1 relationship)<del style="font-weight: bold; text-decoration: none;">. At this step, pixels which should be background but are higher than expected (due to overlap) are rejected</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># some of these pixels will mostly allow the background estimation, others will mostly contribute to the integration area (but as they are transformed into a local coordinate system [http://dx.doi.org/10.1107/S0021889888007903] there is not a 1:1 relationship).  </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># for each reflection, the background is estimated, and the 3D profile is assembled from the pixels contributing to it.</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># for each reflection, the background is estimated, and the 3D profile is assembled from the pixels contributing to it<ins style="font-weight: bold; text-decoration: none;">. Pixels which are mostly background but whose counts are higher than expected (e.g. due to overlap) are rejected</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># the average profile is formed on a grid by superimposition of strong reflections found in step 3. The signal part of the profile is defined by those gridpoints of the average profile that are above a threshold (called &quot;CUT&quot; in XDS.INP).</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># the average profile is formed on a grid by superimposition of strong reflections found in step 3. The signal part of the profile is defined by those gridpoints of the average profile that are above a threshold (called &quot;CUT&quot; in XDS.INP).</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># not all pixels of a reflection, which would be required to assemble its full profile (whose shape is given by the average profile formed in step 4), may have been observed due to step 1. Therefore, in another pass, for each reflection, the observed fraction of its theoretical profile is calculated. If this fraction is less than a threshold (called &quot;MINPK&quot; in XDS.INP), this reflection will be discarded (&quot;too much overlap&quot;). If it is above MINPK, the observed intensity (from the incomplete profile) is scaled up with the inverse of the fraction. Of course this scaling-up relies on the accuracy of the average profile.</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># not all pixels of a reflection, which would be required to assemble its full profile (whose shape is given by the average profile formed in step 4), may have been observed due to step 1. Therefore, in another pass, for each reflection, the observed fraction of its theoretical profile is calculated. If this fraction is less than a threshold (called &quot;MINPK&quot; in XDS.INP), this reflection will be discarded (&quot;too much overlap&quot;). If it is above MINPK, the observed intensity (from the incomplete profile) is scaled up with the inverse of the fraction. Of course this scaling-up relies on the accuracy of the average profile.</div></td></tr> <tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l42">Line 42:</td> <td colspan="2" class="diff-lineno">Line 42:</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>Among other things, this means that:</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>Among other things, this means that:</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>* there is no conceptual difference in XDS between overlap on a frame (due to too close detector, or smeared spots), and overlap by phi rotation (due to too large delta-phi, or high mosaicity).</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>* there is no conceptual difference in XDS between overlap on a frame (due to too close detector, or smeared spots), and overlap by phi rotation (due to too large delta-phi, or high mosaicity).</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>* the program does &#039;&#039;not&#039;&#039; look around each reflection to detect an overlap situation, it just gathers the pixels for each <del style="font-weight: bold; text-decoration: none;">reflection. However, each pixel is used for at most one </del>reflection.  </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>* the program does &#039;&#039;not&#039;&#039; look around each reflection to detect an overlap situation, it just gathers the pixels for each reflection.</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>* if two reflections differ in phi, but have the same position on the detector, then, as a consequence of step 1 the pixels are assigned to that reflection whose phi-calc is closest to the phi of the frame considered. The relative intensities of these reflections are not taken into account because at this stage they are unknown! Thus, no deconvolution is attempted.</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 two reflections differ in phi, but have the same position on the detector, then, as a consequence of step 1 the pixels are assigned to that reflection whose phi-calc is closest to the phi of the frame considered. The relative intensities of these reflections are not taken into account because at this stage they are unknown! Thus, no deconvolution is attempted.</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>* as a user, when your crystal-detector distance was chosen too low, or the reflections are very broad, or if the crystal has a high mosaicity (all of which result in many overlaps), you may try reducing MINPK down to some percentage between 75 and (say) 50. This will result in more completeness, but you should monitor the quality of the resulting data. Conversely, if you raise MINPK <del style="font-weight: bold; text-decoration: none;">over </del>its default of 75 you will discard more reflections, but the resulting dataset <del style="font-weight: bold; text-decoration: none;">will </del>be <del style="font-weight: bold; text-decoration: none;">a bit </del>cleaner.</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>* as a user, when your crystal-detector distance was chosen too low, or the reflections are very broad, or if the crystal has a high mosaicity (all of which result in many overlaps), you may try reducing MINPK down to some percentage between 75 and (say) 50. This will result in more completeness, <ins style="font-weight: bold; text-decoration: none;">&#039;&#039;</ins>but you should monitor the quality of the resulting data<ins style="font-weight: bold; text-decoration: none;">&#039;&#039;</ins>. Conversely, if you raise MINPK <ins style="font-weight: bold; text-decoration: none;">above </ins>its default of 75 you will discard more reflections, but the resulting dataset <ins style="font-weight: bold; text-decoration: none;">may </ins>be cleaner <ins style="font-weight: bold; text-decoration: none;">- again: &#039;&#039;check the statistics&#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>* this method degrades if the average profiles cannot be completey formed. This may happen if the reflections are too close in x,y and, at the same time, the mosaicity is high (such that no lunes exist, with edges that help constructing the average profiles).</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>* this method degrades if the average profiles cannot be completey formed. This may happen if the reflections are too close in x,y and, at the same time, the mosaicity is high (such that no lunes exist, with edges that help constructing the average profiles).</div></td></tr> </table> Kay https://wiki.uni-konstanz.de/xds/index.php?title=INTEGRATE&diff=1803&oldid=prev Kay: /* How does INTEGRATE treat overlaps? */ 2008-02-21T19:12:35Z <p><span dir="auto"><span class="autocomment">How does INTEGRATE treat overlaps?</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 20:12, 21 February 2008</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l38">Line 38:</td> <td colspan="2" class="diff-lineno">Line 38:</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># for each reflection, the background is estimated, and the 3D profile is assembled from the pixels contributing to it.</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># for each reflection, the background is estimated, and the 3D profile is assembled from the pixels contributing to it.</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># the average profile is formed on a grid by superimposition of strong reflections found in step 3. The signal part of the profile is defined by those gridpoints of the average profile that are above a threshold (called &quot;CUT&quot; in XDS.INP).</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># the average profile is formed on a grid by superimposition of strong reflections found in step 3. The signal part of the profile is defined by those gridpoints of the average profile that are above a threshold (called &quot;CUT&quot; in XDS.INP).</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># not all pixels of a reflection, which would be required to assemble its full profile (whose shape is given by the average profile formed in step 4), may have been observed due to step 1. Therefore, in another pass, for each reflection, the fraction of its profile is calculated. If this fraction is less than a threshold (called &quot;MINPK&quot; in XDS.INP), this reflection will be discarded (&quot;too much overlap&quot;). If it is above MINPK, the observed intensity (from the incomplete profile) is scaled up with the inverse of the fraction. Of course this scaling-up relies on the accuracy of the average profile.</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># not all pixels of a reflection, which would be required to assemble its full profile (whose shape is given by the average profile formed in step 4), may have been observed due to step 1. Therefore, in another pass, for each reflection, the <ins style="font-weight: bold; text-decoration: none;">observed </ins>fraction of its <ins style="font-weight: bold; text-decoration: none;">theoretical </ins>profile is calculated. If this fraction is less than a threshold (called &quot;MINPK&quot; in XDS.INP), this reflection will be discarded (&quot;too much overlap&quot;). If it is above MINPK, the observed intensity (from the incomplete profile) is scaled up with the inverse of the fraction. Of course this scaling-up relies on the accuracy of the average profile.</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>Among other things, this means that:</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>Among other things, this means that:</div></td></tr> </table> Kay