diff options
| author | Thomas White <taw@physics.org> | 2011-05-19 18:31:05 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:27:26 +0100 |
| commit | e8703764e1cebeca0157aa515e805378730d309c (patch) | |
| tree | e67b40738cf652251ad4ac04a4477131c9486fa7 /scripts | |
| parent | 9f2fab3e9c4232efed3c37d9d012b39b40bac716 (diff) | |
Tidy up and update scripts/create-mtz
Diffstat (limited to 'scripts')
| -rwxr-xr-x | scripts/create-mtz | 11 |
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 |