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#!/bin/sh
PDB=$1
SYMM=$2
RESOLUTION=$3
if [ "x$PDB" = "x" ]; then
echo "Syntax: $0 <PDB file> <space group> [<resolution>]"
exit
fi
if [ "x$SYMM" = "x" ]; then
echo "Syntax: $0 <PDB file> <space group> [<resolution>]"
exit
fi
if [ "x$RESOLUTION" = "x" ]; then
echo "Resolution not given. Using 3 Angstroms."
RESOLUTION=3
fi
echo "Running sfall to calculate structure factors..."
sfall XYZIN $PDB HKLOUT ${PDB}.mtz > gen-sfs.html << EOF
MODE SFCALC XYZIN
RESOLUTION $RESOLUTION 1000
FORM NGAUSS 5
SYMM $SYMM
END
EOF
if [ $? -ne 0 ]; then
echo "Failed! Please examine gen-sfs.html for more information."
exit 1
fi
echo "Running cad to get the right asymmetric unit..."
cad HKLIN1 ${PDB}.mtz HKLOUT ${PDB}-sorted.mtz >> gen-sfs.html <<EOF
TITLE Sorted blah
LABIN FILE 1 E1=FC E2=PHIC
CTYPE FILE 1 E1=F E2=P
EOF
if [ $? -ne 0 ]; then
echo "Failed! Please examine gen-sfs.html for more information."
exit 1
fi
echo "Converting structure factors to text..."
mtz2various hklin ${PDB}-sorted.mtz hklout ${PDB}-temp.hkl >> gen-sfs.html <<EOF
LABIN H=H K=K L=L FC=FC PHIC=PHIC
OUTPUT USER '(3I4,2F9.1)'
EOF
if [ $? -ne 0 ]; then
echo "Failed! Please examine gen-sfs.html for more information."
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) nmeas\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 \$intensity = \$4*\$4; # Square to convert F->I
my \$phase = \$5;
printf("%4i %4i %4i %10.2f %s %10.2f %7i\n",
\$h, \$k, \$l, \$intensity, " -", \$sigi, 1);
} else {
printf(STDERR "Couldn't understand line '%s'\n", \$line);
}
}
close(FILE);
printf("End of reflections\n");
WIBBLE
exit
rm -f ${PDB}-temp.hkl
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