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Diffstat (limited to 'scripts/Rsplit_surface')
-rwxr-xr-x | scripts/Rsplit_surface | 62 |
1 files changed, 62 insertions, 0 deletions
diff --git a/scripts/Rsplit_surface b/scripts/Rsplit_surface new file mode 100755 index 00000000..3cd22d67 --- /dev/null +++ b/scripts/Rsplit_surface @@ -0,0 +1,62 @@ +#!/bin/sh + +# Rsplit_surface +# +# Plot Rsplit as a contour map +# +# Copyright © 2013 Fedor Chervinskii +# Copyright © 2013 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 $filename clean.stream +filename=clean.stream + +LIMIT=3 + +for ((a=1; a <= LIMIT ; a++)) +do + let string=$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 |