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authorThomas White <taw@physics.org>2014-05-21 14:33:32 +0200
committerThomas White <taw@physics.org>2014-05-21 14:33:32 +0200
commit7d588769ea5ba5f57e8deac2dfeda94bc194b198 (patch)
treeb4db96f0dd58cfd59efe1f04a37ac570cd0e4f0f
parentb2a198a4a7935d4c81c0b7044d9f89e3c6932472 (diff)
scripts/gen-sfs: Update reflection list format (again)
-rwxr-xr-xscripts/gen-sfs15
1 files changed, 14 insertions, 1 deletions
diff --git a/scripts/gen-sfs b/scripts/gen-sfs
index 6a53f64e..fb178102 100755
--- a/scripts/gen-sfs
+++ b/scripts/gen-sfs
@@ -3,9 +3,14 @@
PDB=$1
SYMM=$2
RESOLUTION=$3
+PG=$4
if [ "x$PDB" = "x" ]; then
- echo "Syntax: $0 <PDB file> <space group> [<resolution>]"
+ echo "Syntax: $0 <PDB file> <space group> [<resolution>] [<point group>]"
+ echo
+ echo "The space group and point group must be consistent, it's just"
+ echo "that I don't know how to convert the space group to a point"
+ echo "group."
exit
fi
@@ -19,6 +24,11 @@ if [ "x$RESOLUTION" = "x" ]; then
RESOLUTION=3
fi
+if [ "x$PG" = "x" ]; then
+ echo "Point group not given. Output will not contain symmetry information."
+ PG=unknown
+fi
+
echo "Running sfall to calculate structure factors..."
sfall XYZIN $PDB HKLOUT ${PDB}.mtz > gen-sfs.html << EOF
MODE SFCALC XYZIN
@@ -61,6 +71,9 @@ use strict;
my \$line;
open(FILE, "${PDB}-temp.hkl");
+printf("CrystFEL reflection list version 2.0\n");
+printf("Symmetry: ${PG}\n");
+
printf(" h k l I phase sigma(I) nmeas\n");
while ( \$line = <FILE> ) {