diff options
| -rwxr-xr-x | scripts/gen-sfs | 15 |
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> ) { |