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Generate XDS.INP: Difference between revisions
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# revision 0.65 . Keitaro 07/09/2016 Fix for "too many arguments" problem in ls | # revision 0.65 . Keitaro 07/09/2016 Fix for "too many arguments" problem in ls | ||
# revision 0.66 . KD 15/09/2016 add Bruker PHOTON II with .cbf frames | # revision 0.66 . KD 15/09/2016 add Bruker PHOTON II with .cbf frames | ||
REVISION="0. | # revision 0.67 . KD 02/10/2016 add BM30A (ADSC SERIAL 924) reverse_phi | ||
REVISION="0.67 (02-Oct-2016)" | |||
# | # | ||
# usage: e.g. generate_XDS.INP "/file/system/frms/mydata_1_???.img" | # usage: e.g. generate_XDS.INP "/file/system/frms/mydata_1_???.img" | ||
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# Check detector serial number and recognize beamline for reversed-phi setting. | # Check detector serial number and recognize beamline for reversed-phi setting. | ||
# Known detectors for reversed-phi in SPring-8: 915: BL38B1 Q315; APS 19-ID: 458 | # Known detectors for reversed-phi in SPring-8: 915: BL38B1 Q315; APS 19-ID: 458; BM30A: 924 | ||
REVERSEPHI_SNs=" | REVERSEPHI_SNs=" | ||
915 | 915 | ||
458 | 458 | ||
924 | |||
" | " | ||
if echo "${DET_SN}${REVERSEPHI_SNs}" | sort | uniq -d | grep [0-9] > /dev/null; then | if echo "${DET_SN}${REVERSEPHI_SNs}" | sort | uniq -d | grep [0-9] > /dev/null; then | ||
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== Limitations == | == Limitations == | ||
* The script tries to interpret the header of the frames, so is currently limited to Dectris (Pilatus), ADSC (Quantum), Rigaku (several types) | * The script tries to interpret the header of the frames, so is currently limited to Dectris (Pilatus, Eiger), ADSC (Quantum), Rigaku (several types), MAR (CCD and image plate) detectors, and one Bruker detector. Other detectors need some values to be manually filled into XDS.INP - the relevant places are marked with XXX. These are detector properties (type, pixel size and number, min and max counts in a pixel), and experimental parameters like oscillation range, wavelength, distance, and direct beam position (or rather: point of detector that is closest to the crystal). For fine-tuning of detector parameters, see the [http://xds.mpimf-heidelberg.mpg.de/html_doc/xds_prepare.html detector-specific templates]. | ||
* The authors have made a "best effort" to provide a XDS.INP that results in the correct sign of the anomalous signal. In the case of one detector type (internally called Rigaku SMV) this requires reversal of one detector axis, and a negative DETECTOR_DISTANCE, as is found in some of the [http://xds.mpimf-heidelberg.mpg.de/html_doc/xds_prepare.html detector-specific templates]. '''For an unusual or unknown detector setup, the correct sign of the anomalous signal needs to be established and verified e.g. with a good dataset from a test crystal that has a anomalous signal.''' The authors do not take any responsibility for problems arising from incorrect sign of the anomalous signal, nor - obviously! - for any other mischief arising in or from data processing. | * The authors have made a "best effort" to provide a XDS.INP that results in the correct sign of the anomalous signal. In the case of one detector type (internally called Rigaku SMV) this requires reversal of one detector axis, and a negative DETECTOR_DISTANCE, as is found in some of the [http://xds.mpimf-heidelberg.mpg.de/html_doc/xds_prepare.html detector-specific templates]. '''For an unusual or unknown detector setup, the correct sign of the anomalous signal needs to be established and verified e.g. with a good dataset from a test crystal that has a anomalous signal.''' The authors do not take any responsibility for problems arising from incorrect sign of the anomalous signal, nor - obviously! - for any other mischief arising in or from data processing. | ||
* At some beamlines, the ROTATION_AXIS should be -1 0 0 ("backwards") instead of the usual 1 0 0 ("horizontal"), or even 0 1 0 ("vertical") like at one of the PETRA Hamburg BLs. We have only just started the article [[Beamline notes]], and the frame headers do not have this information, so the default chosen by [[generate_XDS.INP]] may be wrong and need manual correction. | * At some beamlines, the ROTATION_AXIS should be -1 0 0 ("backwards") instead of the usual 1 0 0 ("horizontal"), or even 0 1 0 ("vertical") like at one of the PETRA Hamburg BLs. We have only just started the article [[Beamline notes]], and the frame headers do not have this information, so the default chosen by [[generate_XDS.INP]] may be wrong and need manual correction. | ||