Problems: Difference between revisions

Problems (view source)

Revision as of 23:31, 8 May 2012

21 bytes removed , 8 May 2012

→‎IDXREF ends with message: < 50% of indexed reflections

Kay

Bureaucrats

2,652

edits

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 FRAME.cbf is also written by INTEGRATE (this overwrites the FRAME.cbf written by COLSPOT). It shows the last frame of the DATA_RANGE, and you should make sure that the predictions (circles) match the observed reflections.
-=== IDXREF ends with message ===
+=== IDXREF ends with !!! ERROR !!! message ===
+These messages should really be called !!! WARNING !!!. The two types occuring most often are:
    !!! ERROR !!! SOLUTION IS INACCURATE
+This message is printed if the "STANDARD DEVIATION OF SPOT POSITION (PIXELS)" is larger than the MAXIMUM_ERROR_OF_SPOT_POSITION= (default of 3).
+or
+ !!! ERROR !!! INSUFFICIENT PERCENTAGE (< 50%) OF INDEXED REFLECTIONS
+This message is printed if less than the given percentage of reflections that COLSPOT found was actually indexed. If this occurs, it is clearly a warning sign.
+The message continues in both cases:
   AUTOMATIC DATA PROCESSING STOPPED. AS THE CRITERIA FOR A GOOD
   SOLUTION ARE RATHER STRICT, YOU MAY CHOOSE TO CONTINUE DATA
@@ Line 76: / Line 86: @@
   THE "DATA_RANGE=" IN FILE "XDS.INP" AND START ALL OVER AGAIN.
-This message is printed if the "STANDARD DEVIATION OF SPOT POSITION (PIXELS)" is larger than the MAXIMUM_ERROR_OF_SPOT_POSITION= (default of 3).
+This is printed out for you to actually read, and take action accordingly. In most cases you just change the JOBS - line in XDS.INP to read
-The message is printed out for you to actually read, and take action accordingly. In many cases you just change the JOBS - line in XDS.INP to read
   JOB= DEFPIX INTEGRATE CORRECT
 and then continue to run XDS. In other cases you may want to change SPOT.XDS, or other keywords in [[XDS.INP]] (see also below). But in any case this is an important alert that should make you check the correctness of the parameters that describe the data collection (X-RAY_WAVELENGTH, DETECTOR_DISTANCE, ORGX, ORGY, OSCILLATION_RANGE, NAME_TEMPLATE_OF_DATA_FRAMES).
-In versions up to and including Dec 6, 2010, the error message often occurs if the spacegroup is given as "0". In that case the "STANDARD DEVIATION OF SPOT POSITION (PIXELS)" from the first indexing (using 3000 reflections) is used, and not the value resulting from refinement, which takes all reflections into account. This is an over-pessimistic approach, and will change in the next version.
 === IDXREF.LP does not show the expected lattice ===