diff options
| -rwxr-xr-x | scripts/create-mtz | 28 |
1 files changed, 6 insertions, 22 deletions
diff --git a/scripts/create-mtz b/scripts/create-mtz index 3cd38600..c51454e6 100755 --- a/scripts/create-mtz +++ b/scripts/create-mtz @@ -1,16 +1,15 @@ #!/bin/sh OUTFILE=`echo $1 | sed -e 's/\.hkl$/.mtz/'` -TMPFILE=`echo $1 | sed -e 's/\.hkl$/.temp.mtz/'` -PDB=../1JB0.pdb +TMPHKL=`echo $1 | sed -e 's/\.hkl$/.temp.hkl/'` echo " Input: $1" echo "Output: $OUTFILE" -if [ -e $TMPFILE -o -e $OUTFILE ]; then +if [ -e $TMPHKL -o -e $OUTFILE ]; then echo " I'm about to write to the following files, but one or more" echo " of them already exist:" - echo " " $TMPFILE echo " " $OUTFILE + echo " " $TMPHKL echo " To confirm that you want to continue, which will DESTROY the" echo " current contents of these files, type 'y' and press enter." read conf @@ -22,15 +21,13 @@ if [ -e $TMPFILE -o -e $OUTFILE ]; then fi fi +grep -v "End of reflections" $1 > $TMPHKL -# PS1: CELL 281 281 165.2 90 90 120 -# PS2: CELL 139 232 309 90 90 90 -# Start by putting the CrystFEL intensities into an MTZ file echo "Running 'f2mtz'..." -f2mtz HKLIN $1 HKLOUT $TMPFILE > out.html << EOF +f2mtz HKLIN $TMPHKL HKLOUT $OUTFILE > out.html << EOF TITLE Reflections from CrystFEL NAME PROJECT wibble CRYSTAL wibble DATASET wibble -CELL 139 232 309 90 90 90 +CELL 100 100 100 90 90 90 SYMM P1 SKIP 1 LABOUT H K L IMEAN SIGIMEAN @@ -40,17 +37,4 @@ EOF if [ $? -ne 0 ]; then echo "Failed."; exit; fi - -# Run 'truncate' to turn Is into Fs -echo "Running 'truncate'..." -truncate HKLIN $TMPFILE HKLOUT $OUTFILE >> out.html << EOF -TRUNCATE NO -NOHARVEST -LABIN H=H K=K L=L IMEAN=IMEAN SIGIMEAN=SIGIMEAN -LABOUT H=H K=K L=L IMEAN=IMEAN SIGIMEAN=SIGIMEAN F=F SIGF=SIGF -EOF - -if [ $? -ne 0 ]; then echo "Failed."; exit; fi - -rm -f $TMPFILE echo "Done." |