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authorThomas White <taw@physics.org>2021-04-08 16:40:07 +0200
committerThomas White <taw@physics.org>2021-04-08 16:40:07 +0200
commit666d2995e6e560f219b83860f511f69f2daf1299 (patch)
treee91cf43a29838c6b39785bcd9599123968c0245d /scripts
parent8e2ede804a961fb4c516c9060d5ab20df2b5848c (diff)
Fix bugs in gen-sfs-ano
Diffstat (limited to 'scripts')
-rwxr-xr-xscripts/gen-sfs-ano19
1 files changed, 6 insertions, 13 deletions
diff --git a/scripts/gen-sfs-ano b/scripts/gen-sfs-ano
index 6632053a..c2f6cba9 100755
--- a/scripts/gen-sfs-ano
+++ b/scripts/gen-sfs-ano
@@ -1,15 +1,13 @@
#!/bin/sh
PDB=$1
-SYMM=$2
-PG=$3
-WAVEL=$4
-RESOLUTION=$5
+PG=$2
+WAVEL=$3
+RESOLUTION=$4
function show_help()
{
- echo -n "Syntax: $0 <PDB file> <space group> <point group>"
- echo " <wavelength in Angstroms> [<resolution>]"
+ echo -n "Syntax: $0 <PDB file> <point group> <wavelength in Angstroms> [<resolution>]"
echo
echo "The space group and point group must be consistent, it's just"
echo "that I don't know how to convert the space group to a point"
@@ -21,18 +19,13 @@ if [ "x$PDB" = "x" ]; then
exit
fi
-if [ "x$SYMM" = "x" ]; then
- show_help
- exit
-fi
-
if [ "x$RESOLUTION" = "x" ]; then
echo "Resolution not given. Using 3 Angstroms."
RESOLUTION=3
fi
echo "Running ano_sfall.com to calculate structure factors..."
-ano_sfall.com ${PDB} ${RESOLUTION}A wave=${WAVEL}
+./ano_sfall.com ${PDB} ${RESOLUTION}A wave=${WAVEL}
if [ $? -ne 0 ]; then exit 1; fi
echo "Converting structure factors to text..."
@@ -49,7 +42,7 @@ my \$line;
open(FILE, "${PDB}-temp1.hkl");
printf("CrystFEL reflection list version 2.0\n");
-printf("Symmetry: %s\n", ${PG});
+printf("Symmetry: %s\n", "${PG}");
printf(" h k l I phase sigma(I) nmeas\n");