diff options
| -rwxr-xr-x | scripts/gen-sfs-ano | 19 |
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"); |