XDSGUI User tools: Difference between revisions
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if(/BEAM +(\S*\d) +(\S*\d)/){ $x=$1; $y=$2; } # get X,Y beam | if(/BEAM +(\S*\d) +(\S*\d)/){ $x=$1; $y=$2; } # get X,Y beam | ||
} | } | ||
# Read XDS.INP to get parameters needed to adjust for horizontal 2-theta offset ( | # Read XDS.INP to get parameters needed to adjust for horizontal 2-theta offset (vertical offsets not supported) | ||
open(F,"<XDS.INP"); | open(F,"<XDS.INP"); | ||
while(<F>){ | while(<F>){ | ||
if(/^[^!]*DETECTOR_DISTANCE= *(\S*\d)/){ $d=$1; } # d = detector distance | if(/^[^!]*DETECTOR_DISTANCE= *(\S*\d)/){ $d=$1; } # d = detector distance | ||
if(/^[^!]*DIRECTION_OF_DETECTOR_X-AXIS= *(\S*\d) +\S*\d +(\S*\d)/){ $x1=$1; $x3=$2; } # x1,x3 = horizontal rotation part of X-axis | if(/^[^!]*DIRECTION_OF_DETECTOR_X-AXIS= *(\S*\d) +\S*\d +(\S*\d)/){ $x1=$1; $x3=$2; } # x1,x3 = horizontal rotation part of X-axis | ||
if(/^[^!]*QX= *(\S*\d)/){$qx=$1;} # qx = detector | if(/^[^!]*QX= *(\S*\d)/){$qx=$1;} # qx = detector resolution | ||
} | } | ||
printf "ORGX=%.2f ORGY=%.2f\n",$x-$x3/$x1*$d/$qx, $y;' | printf "ORGX=%.2f ORGY=%.2f\n",$x-$x3/$x1*$d/$qx, $y;' | ||
| Line 26: | Line 26: | ||
<pre> | <pre> | ||
X=$(perl -e 'open(F,"<IDXREF.LP");while(<F>){if(/BEAM +(\S*\d) +(\S*\d)/){$x=$1;$y=$2;}}open(F,"<XDS.INP");while(<F>){if(/^[^!]*DETECTOR_DISTANCE= *(\S*\d)/){$d=$1;}if(/^[^!]*DIRECTION_OF_DETECTOR_X-AXIS= *(\S*\d) +\S*\d +(\S*\d)/){$x1=$1;$x3=$2;}if(/^[^!]*QX= *(\S*\d)/){$qx=$1;}}printf "ORGX=%.2f ORGY=%.2f\n",$x-$x3/$x1*$d/$qx,$y;')&& sed -e 's/^ *\(ORGX=\)/'"$X"' !\1/;' XDS.INP>x && mv -f x XDS.INP | X=$(perl -e 'open(F,"<IDXREF.LP");while(<F>){if(/BEAM +(\S*\d) +(\S*\d)/){$x=$1;$y=$2;}}open(F,"<XDS.INP");while(<F>){if(/^[^!]*DETECTOR_DISTANCE= *(\S*\d)/){$d=$1;}if(/^[^!]*DIRECTION_OF_DETECTOR_X-AXIS= *(\S*\d) +\S*\d +(\S*\d)/){$x1=$1;$x3=$2;}if(/^[^!]*QX= *(\S*\d)/){$qx=$1;}}printf "ORGX=%.2f ORGY=%.2f\n",$x-$x3/$x1*$d/$qx,$y;')&& sed -e 's/^ *\(ORGX=\)/'"$X"' !\1/;' XDS.INP>x && mv -f x XDS.INP | ||
</pre> | |||
===Run Phenix xtriage=== | |||
Run phenix xtriage, and display the result in a text viewer. Change gview if necessary | |||
<pre> | |||
phenix.xtriage output_file_name.mtz scaling.input.xray_data.obs_labels=IMEAN,SIGIMEAN >xtriage.log && gview xtriage.log | |||
</pre> | </pre> | ||