Add Rsplit_surface and clean-stream.py

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
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+#!/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