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#!/bin/sh
# Rsplit_surface
#
# Plot Rsplit as a contour map
#
# Copyright © 2013 Fedor Chervinskii
# Copyright © 2013-2020 Deutsches Elektronen-Synchrotron DESY,
# a research centre of the Helmholtz Association.
#
# Authors:
# 2013 Fedor Chervinskii <fedor.chervinskii@gmail.com>
# 2013 Thomas White <taw@physics.org>
#
# This file is part of CrystFEL.
#
# CrystFEL is free software: you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# CrystFEL is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with CrystFEL. If not, see <http://www.gnu.org/licenses/>.
filename=$1
pdbfilename=$2
pg=$3
if [ x$filename = "x" -o x$pdbfilename = "x" -o x$pg = "x" ]; then
echo "Syntax: Rsplit_surface my.stream my.pdb <point group>"
exit 1
fi
python clean-stream.py $filename clean.stream
filename=clean.stream
LIMIT=10
for ((a=1; a <= LIMIT ; a++))
do
let string=$a
./alternate-stream $filename ${filename/./1.} ${filename/./2.}
if (($a > 1)); then
rm $filename
fi
process_hkl -i ${filename/./1.} -o ${filename/.stream/1.hkl} -y $pg
process_hkl -i ${filename/./2.} -o ${filename/.stream/2.hkl} -y $pg
compare_hkl ${filename/.stream/1.hkl} ${filename/.stream/2.hkl} -y $pg -p ${pdbfilename} --fom=rsplit --shell-file=rsplit$string.dat
rm ${filename/./2.}
rm ${filename/.stream/1.hkl}
rm ${filename/.stream/2.hkl}
filename=${filename/.stream/1.stream}
done
rm $filename
python Rsplit_surface.py $1
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