diff options
Diffstat (limited to 'scripts/create-mtz')
-rwxr-xr-x | scripts/create-mtz | 47 |
1 files changed, 8 insertions, 39 deletions
diff --git a/scripts/create-mtz b/scripts/create-mtz index add9f093..4f10f88f 100755 --- a/scripts/create-mtz +++ b/scripts/create-mtz @@ -1,42 +1,11 @@ #!/bin/sh -# When you've edited the relevant parameters, delete this comment and the following two lines -echo "You need to edit this script first, to set the space group and cell parameters." +echo ------------------------------------------------------------- +echo +echo In this CrystFEL version, MTZ export is now done via get_hkl: +echo get_hkl -i file.hkl -p my.cell -o out.mtz --output-format=mtz +echo +echo Alternatively, use the Export Data function of the CrystFEL GUI +echo +echo ------------------------------------------------------------- exit 1 - -OUTFILE=`echo $1 | sed -e 's/\.hkl$/.mtz/'` - -echo " Input: $1" -echo "Output: $OUTFILE" -if [ -e $OUTFILE ]; then - echo " The output file already exists:" - echo " " $OUTFILE - echo " To confirm that you want to continue, which will DESTROY the" - echo " current contents of this file, type 'y' and press enter." - read conf - if [ $conf != y ]; then - echo "Not confirmed." - exit 1 - else - echo "Proceeding" - fi -fi - -sed -n '/End\ of\ reflections/q;p' $1 > create-mtz.temp.hkl - -echo "Running 'f2mtz'..." -f2mtz HKLIN create-mtz.temp.hkl HKLOUT $OUTFILE > out.html << EOF -TITLE Reflections from CrystFEL -NAME PROJECT wibble CRYSTAL wibble DATASET wibble -CELL 100 100 100 90 90 90 -SYMM P1 -SKIP 3 -LABOUT H K L IMEAN SIGIMEAN -CTYPE H H H J Q -FORMAT '(3(F4.0,1X),F10.2,10X,F10.2)' -EOF - -if [ $? -ne 0 ]; then echo "Failed."; exit; fi - -rm -f create-mtz.temp.hkl -echo "Done." |