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edits
Generate XDS.INP: Difference between revisions
generate_XDS.INP revision 0.30
(→The script: fix) |
(generate_XDS.INP revision 0.30) |
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# revision 0.28 . Keitaro 11/2012 - for MarCCD: read oscillation range from the position 1024+736 (fix for omega rotation) | # revision 0.28 . Keitaro 11/2012 - for MarCCD: read oscillation range from the position 1024+736 (fix for omega rotation) | ||
# revision 0.29 . KD 1/2013 - include UNTRUSTED_RECTANGLEs for Pilatus 6M; never hurts but needed if the beamline software does not mark them with -2 or such | # revision 0.29 . KD 1/2013 - include UNTRUSTED_RECTANGLEs for Pilatus 6M; never hurts but needed if the beamline software does not mark them with -2 or such | ||
REVISION="0. | # revision 0.30 . Keitaro 3/2013 - for ADSC: write all possible beam center conventions in XDS.INP as comments | ||
REVISION="0.30 (05-Mar-2013)" | |||
# | # | ||
# usage: e.g. generate_XDS.INP "frms/mydata_1_???.img" | # usage: e.g. generate_XDS.INP "frms/mydata_1_???.img" | ||
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BEAM_CENTER_Y=`grep BEAM_CENTER_Y tmp2 | sed s/BEAM_CENTER_Y=//` | BEAM_CENTER_Y=`grep BEAM_CENTER_Y tmp2 | sed s/BEAM_CENTER_Y=//` | ||
# fix 2010-04-26 - tell user about possible ORGX, ORGY alternatives - | # fix 2010-04-26 - tell user about possible ORGX, ORGY alternatives - | ||
# at ESRF and ... (pls fill in!) the following should be used: | # at ESRF, PF, and ... (pls fill in!) the following should be used: | ||
ORGX=`echo "scale=1; $BEAM_CENTER_Y/$QX" | bc -l` | ORGX=`echo "scale=1; $BEAM_CENTER_Y/$QX" | bc -l` | ||
ORGY=`echo "scale=1; $BEAM_CENTER_X/$QX" | bc -l` | ORGY=`echo "scale=1; $BEAM_CENTER_X/$QX" | bc -l` | ||
echo - at ESRF BLs use: ORGX=$ORGX ORGY=$ORGY | echo - at ESRF,PF BLs use: ORGX=$ORGX ORGY=$ORGY | ||
COMMENT_ORGXY=" | |||
! Following are possible beam center interpretations for ADSC detectors | |||
! ORGX= $ORGX ORGY= $ORGY ! For ESRF,PF,..." | |||
# this 2nd alternative convention should be used at the following beamlines (pls complete the list): ALS 5.0.3, ... | # this 2nd alternative convention should be used at the following beamlines (pls complete the list): ALS 5.0.3, ... | ||
ORGX=`echo "scale=1; $NX-$BEAM_CENTER_X/$QX" | bc -l ` | ORGX=`echo "scale=1; $NX-$BEAM_CENTER_X/$QX" | bc -l ` | ||
ORGY=`echo "scale=1; $BEAM_CENTER_Y/$QX" | bc -l ` | ORGY=`echo "scale=1; $BEAM_CENTER_Y/$QX" | bc -l ` | ||
echo - at e.g. ALS 5.0.3 use: ORGX=$ORGX ORGY=$ORGY | echo - at e.g. ALS 5.0.3 use: ORGX=$ORGX ORGY=$ORGY | ||
COMMENT_ORGXY="${COMMENT_ORGXY} | |||
! ORGX= $ORGX ORGY= $ORGY ! For ALS 5.0.3,.." | |||
# this 3rd alternative convention should be used at the following beamlines (pls complete the list): ALS 8.2.2, ... | # this 3rd alternative convention should be used at the following beamlines (pls complete the list): ALS 8.2.2, ... | ||
ORGX=`echo "scale=1; $BEAM_CENTER_X/$QX" | bc -l ` | ORGX=`echo "scale=1; $BEAM_CENTER_X/$QX" | bc -l ` | ||
ORGY=`echo "scale=1; $NX-$BEAM_CENTER_Y/$QX" | bc -l ` | ORGY=`echo "scale=1; $NX-$BEAM_CENTER_Y/$QX" | bc -l ` | ||
echo - at e.g. ALS 8.2.2 use: ORGX=$ORGX ORGY=$ORGY - this is written to XDS.INP | echo - at e.g. ALS 8.2.2 use: ORGX=$ORGX ORGY=$ORGY - this is written to XDS.INP | ||
COMMENT_ORGXY="${COMMENT_ORGXY} | |||
! ORGX= $ORGX ORGY= $ORGY ! For ALS 8.2.2,.." | |||
# the latter alternative is written into the generated XDS.INP ! You have to correct this manually in XDS.INP, or adjust this script. | # the latter alternative is written into the generated XDS.INP ! You have to correct this manually in XDS.INP, or adjust this script. | ||
# find DETECTOR_DISTANCE and OSCILLATION_RANGE: | # find DETECTOR_DISTANCE and OSCILLATION_RANGE: | ||
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! written by generate_XDS.INP version $REVISION | ! written by generate_XDS.INP version $REVISION | ||
JOB= XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT | JOB= XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT | ||
ORGX= $ORGX ORGY= $ORGY ! check these values with adxv ! | ORGX= $ORGX ORGY= $ORGY ! check these values with adxv !\ | ||
$COMMENT_ORGXY | |||
DETECTOR_DISTANCE= $DETECTOR_DISTANCE | DETECTOR_DISTANCE= $DETECTOR_DISTANCE | ||
OSCILLATION_RANGE= $OSCILLATION_RANGE | OSCILLATION_RANGE= $OSCILLATION_RANGE | ||