2,652
edits
2VB1: Difference between revisions
→XDS processing
| Line 2: | Line 2: | ||
* use generate_XDS.INP to obtain a good starting point | * use [[generate_XDS.INP]] to obtain a good starting point | ||
* edit XDS.INP and change the following: | * edit [[XDS.INP]] and change the following: | ||
ORGX=3130 ORGY=3040 ! for ADSC, header values are subject to interpretation; better inspect the table in IDXREF.LP! | ORGX=3130 ORGY=3040 ! for ADSC, header values are subject to interpretation; better inspect the table in IDXREF.LP! | ||
TRUSTED_REGION=0 1.5 ! we want the whole detector area | TRUSTED_REGION=0 1.5 ! we want the whole detector area | ||
| Line 11: | Line 11: | ||
MAXIMUM_NUMBER_OF_JOBS=8 | MAXIMUM_NUMBER_OF_JOBS=8 | ||
For all the sweeps, processing stopped with | For all the sweeps, processing stopped with an [[Problems#IDXREF_ends_with_message|error message]] after the IDXREF step. By inspecting IDXREF.LP, one should make sure that everything works as it should, i.e. that a large percentage of reflections was actually indexed nicely: | ||
... | |||
63879 OUT OF 72321 SPOTS INDEXED. | |||
... | |||
***** DIFFRACTION PARAMETERS USED AT START OF INTEGRATION ***** | |||
REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 63879 INDEXED SPOTS | |||
REFINED PARAMETERS: DISTANCE BEAM AXIS CELL ORIENTATION | |||
STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.53 | |||
STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.12 | |||
It may be possible to adjust some parameters (for COLSPOT) so that the error message does not occur, but it is not worth the effort. So we just change | |||
JOBS=XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT | |||
to | |||
JOBS=DEFPIX INTEGRATE CORRECT | |||
and run "xds_par" again. It completes after about 5 minutes on a fast machine, and we may inspect CORRECT.LP . | |||
== timings for processing sweep "e" as a function of MAXIMUM_NUMBER_OF_PROCESSORS and MAXIMUM_NUMBER_OF_JOBS == | == timings for processing sweep "e" as a function of MAXIMUM_NUMBER_OF_PROCESSORS and MAXIMUM_NUMBER_OF_JOBS == | ||