diff options
| -rwxr-xr-x | scripts/gen-sfs-ano | 72 |
1 files changed, 72 insertions, 0 deletions
diff --git a/scripts/gen-sfs-ano b/scripts/gen-sfs-ano new file mode 100755 index 00000000..be4598d6 --- /dev/null +++ b/scripts/gen-sfs-ano @@ -0,0 +1,72 @@ +#!/bin/sh + +PDB=$1 +SYMM=$2 +WAVEL=$3 +RESOLUTION=$4 + +if [ "x$PDB" = "x" ]; then + echo "Syntax: $0 <PDB file> <space group> <wavelength in Angstroms> [<resolution>]" + exit +fi + +if [ "x$SYMM" = "x" ]; then + echo "Syntax: $0 <PDB file> <space group> <wavelength in Anstroms> [<resolution>]" + exit +fi + +if [ "x$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} +if [ $? -ne 0 ]; then exit 1; fi + +echo "Converting structure factors to text..." +mtz2various hklin ideal_ano.mtz hklout ${PDB}-temp.hkl >> gen-sfs.html <<EOF +LABIN H=H K=K L=L DUM1=Fplus DUM2=Fminus +OUTPUT USER '(3I4,2F9.1)' +EOF +if [ $? -ne 0 ]; then exit 1; fi +rm -f ${PDB}.mtz +perl < ${PDB}-temp.hkl > ${PDB}.hkl << WIBBLE +use strict; + +my \$line; +open(FILE, "${PDB}-temp.hkl"); + +printf(" h k l I phase sigma(I) 1/d(nm^-1) ". + "counts fs/px ss/px\\n"); + +while ( \$line = <FILE> ) { + + if ( \$line =~ /^\s*([\d\-]+)\s+([\d\-]+)\s+([\d\-]+)\s+([\d\-\.]+)\s+([\d\-\.]+)/ ) { + + my \$h = \$1; + my \$k = \$2; + my \$l = \$3; + my \$iplus = \$4*\$4; # Square to convert F->I + my \$iminus = \$5*\$5; + + printf("%3i %3i %3i %10.2f - 0.0 %s %7i %6.1f %6.1f\n", + \$h, \$k, \$l, \$iplus, 0.0, + " -", 1, 0.0, 0.0); + + printf("%3i %3i %3i %10.2f - 0.0 %s %7i %6.1f %6.1f\n", + -\$h, -\$k, -\$l, \$iminus, 0.0, + " -", 1, 0.0, 0.0); + + + } else { + printf(STDERR "Couldn't understand line '%s'\n", \$line); + } + +} +close(FILE); +printf("End of reflections\n"); +WIBBLE +exit + +rm -f ${PDB}-temp.hkl |