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-rwxr-xr-xscripts/create-mtz11
1 files changed, 1 insertions, 10 deletions
diff --git a/scripts/create-mtz b/scripts/create-mtz
index 8ee35eac..3cd38600 100755
--- a/scripts/create-mtz
+++ b/scripts/create-mtz
@@ -35,15 +35,7 @@ SYMM P1
SKIP 1
LABOUT H K L IMEAN SIGIMEAN
CTYPE H H H J Q
-FORMAT '(F8.0,1X,F8.0,1X,F8.0,1X,F20.2,1X,F20.2)'
-EOF
-
-if [ $? -ne 0 ]; then echo "Failed."; exit; fi
-
-# Get the unit cell contents
-echo "Running 'rwcontents'..."
-rwcontents XYZIN $PDB >> out.html << EOF
-NHOH 2.3 lowt
+FORMAT '(3(F3.0,1X),F10.2,10X,F10.2)'
EOF
if [ $? -ne 0 ]; then echo "Failed."; exit; fi
@@ -56,7 +48,6 @@ 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
-CONTENTS C 16938 N 3310 O 3548 MG 96 P 3 S 89 CA 1 FE 12 H 17645
EOF
if [ $? -ne 0 ]; then echo "Failed."; exit; fi