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| author | Thomas White <taw@physics.org> | 2010-11-11 17:11:45 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:27:05 +0100 |
| commit | 30012bfefa8c388c86b1fe0078fc3665798cfcc8 (patch) | |
| tree | 1008310c621b62ad2b49146fe484cf165f698f2d /scripts/create-mtz | |
| parent | eb72df252830d9cbdbcf993445a6cfa5c1d234ee (diff) | |
Update scripts
Diffstat (limited to 'scripts/create-mtz')
| -rwxr-xr-x | scripts/create-mtz | 7 |
1 files changed, 4 insertions, 3 deletions
diff --git a/scripts/create-mtz b/scripts/create-mtz index c8852515..684914a8 100755 --- a/scripts/create-mtz +++ b/scripts/create-mtz @@ -23,13 +23,14 @@ if [ -e $TMPFILE -o -e $OUTFILE ]; then fi +# PS1: CELL 281 281 165.2 90 90 120 # Start by putting the CrystFEL intensities into an MTZ file echo "Running 'f2mtz'..." f2mtz HKLIN $1 HKLOUT $TMPFILE > out.html << EOF TITLE Reflections from CrystFEL NAME PROJECT wibble CRYSTAL wibble DATASET wibble -CELL 281 281 165.2 90 90 120 -SYMM P63 +CELL 139 232 309 90 90 90 +SYMM P1 SKIP 1 LABOUT H K L IMEAN SIGIMEAN CTYPE H H H J Q @@ -37,7 +38,7 @@ FORMAT '(F3.0,1X,F3.0,1X,F3.0,1X,F10.2,10X,F10.2)' EOF if [ $? -ne 0 ]; then echo "Failed."; exit; fi - +exit 0 # Get the unit cell contents echo "Running 'rwcontents'..." |