Index: tests/regression/Graph/ChemicalSpaceEvaluator/pre/homologies_CC.dat
===================================================================
--- tests/regression/Graph/ChemicalSpaceEvaluator/pre/homologies_CC.dat	(revision d661b233eabb84cd1c946c51affe3a71dd12e575)
+++ tests/regression/Graph/ChemicalSpaceEvaluator/pre/homologies_CC.dat	(revision d661b233eabb84cd1c946c51affe3a71dd12e575)
@@ -0,0 +1,2 @@
+22 serialization::archive 10 1 0
+0 0 0 9 0 0 0 0 0 0 0 2 0 0 0 0 0 1 1 2 6 2 2 0 0 2 0 0 0 0 0 0 0 1 6 2 6 6 1 0 2 0 0 0 0 4 0 0 0 3 0 18.897259885789232 18.897259885789232 19.085224920544533 0 0 6 6 3 0 18.897259885789232 18.897259885789232 18.70929484725448 6 6 3 0 18.897259885789232 18.897259885789232 15.403386270674686 1 1 3 0 18.897259885789232 18.897259885789232 22.391133504683228 1 1 0 0 3 0 0 0 0 1 0 2 1 3 41.997070089737875 0 2 0 1 1 2 6 4 1 1 0 1 6 4 5 0 3 0 18.897259885789232 18.897259885789232 19.085224920544533 6 6 3 0 18.897259885789232 18.897259885789232 15.403386270674686 1 1 3 0 20.532779663775759 18.897259885789232 17.928711662148576 1 1 3 0 18.079499996814867 17.48085820970357 17.928711662148576 1 1 3 0 18.079499996814867 20.313661561818201 17.928711662148576 1 1 4 0 0 2 0 3 0 4 0 1 -39.837547840845659 0 2 0 1 1 2 6 4 1 1 0 1 6 4 5 0 3 0 18.897259885789232 18.897259885789232 18.70929484725448 6 6 3 0 18.897259885789232 18.897259885789232 22.391133504683228 1 1 3 0 20.532779663775759 18.897259885789232 19.865808105631544 1 1 3 0 18.079499996814867 20.313661561818201 19.865808105631544 1 1 3 0 18.079499996814867 17.48085820970357 19.865808105631544 1 1 4 0 0 2 0 3 0 4 0 1 -39.837547840641051 0 2 0 1 1 3 6 4 1 1 0 1 6 4 5 0 3 0 18.897259874450874 18.897259870671423 20.163984846597213 6 6 3 0 19.902991596677658 20.319579309805135 21.247272858474687 1 1 3 0 17.891528142775467 17.474940412640454 21.247272839577427 1 1 3 0 20.335052034521613 17.880587297263041 19.14731226530867 1 1 3 0 17.45946772044616 19.913932451582021 19.147312264174833 1 1 4 0 0 3 0 4 0 1 0 2 -40.071452716979636 0 2 0 1 1 3 6 4 1 1 0 1 6 4 5 0 3 0 18.897259882009781 18.897259880120053 17.630533904529219 6 6 3 0 17.891528156003549 17.474940431537714 16.547245898320924 1 1 3 0 19.902991615574916 20.319579347599657 16.547245915328457 1 1 3 0 17.459467731387672 19.913932466888802 18.647206485893353 1 1 3 0 20.335052026584762 17.880587285754608 18.647206486876009 1 1 4 0 0 3 0 4 0 1 0 2 -40.07145271678786 0 2 0 1 1 4 6 3 2 2 0 1 6 4 6 6 1 6 0 3 0 18.897259882009781 18.897259880120053 17.630533904529219 6 6 3 0 18.897259874450874 18.897259870671423 20.163984846597213 6 6 3 0 17.891528156003549 17.474940431537714 16.547245898320924 1 1 3 0 19.902991615574916 20.319579347599657 16.547245915328457 1 1 3 0 19.902991596677658 20.319579309805135 21.247272858474687 1 1 3 0 17.891528142775467 17.474940412640454 21.247272839577427 1 1 5 0 0 1 0 2 0 3 1 4 1 5 2.3583839115430862 0 2 0 1 1 4 6 4 1 1 0 1 6 4 5 0 3 0 18.897260377117991 18.897259693037181 17.417899054462186 6 6 3 0 18.89726024483717 20.82529260436894 16.672744744171723 1 1 3 0 17.227534850047945 17.933243369652121 16.67274464023679 1 1 3 0 20.566985788914746 17.93324330540144 16.672744434256661 1 1 3 0 18.897260443069428 18.897259627123539 19.482122340826486 1 1 4 0 0 4 0 1 0 2 0 3 -40.076739180204754 0 2 0 1 1 4 6 4 1 1 0 1 6 4 5 0 3 0 18.897260471604291 18.897259598550882 20.376622654085416 6 6 3 0 18.897260641679626 20.82529260436894 21.121777478381354 1 1 3 0 20.566986034579124 17.933243125877468 21.12177736499779 1 1 3 0 17.227534891621918 17.933243137215825 21.12177757286765 1 1 3 0 18.897260405652851 18.897259664464524 18.312399367721117 1 1 4 0 0 4 0 1 0 2 0 3 -40.076739176319677 0 2 0 1 1 6 6 4 2 2 0 1 6 6 6 6 1 8 0 3 0 18.897260377117991 18.897259693037181 17.417899054462186 6 6 3 0 18.897260471604291 18.897259598550882 20.376622654085416 6 6 3 0 18.89726024483717 20.82529260436894 16.672744744171723 1 1 3 0 17.227534850047945 17.933243369652121 16.67274464023679 1 1 3 0 20.566985788914746 17.93324330540144 16.672744434256661 1 1 3 0 18.897260641679626 20.82529260436894 21.121777478381354 1 1 3 0 20.566986034579124 17.933243125877468 21.12177736499779 1 1 3 0 17.227534891621918 17.933243137215825 21.12177757286765 1 1 7 0 0 1 0 2 0 3 0 4 1 5 1 6 1 7 1.1729878822824276 0
Index: tests/regression/Graph/ChemicalSpaceEvaluator/testsuite-chemical-space-evaluator.at
===================================================================
--- tests/regression/Graph/ChemicalSpaceEvaluator/testsuite-chemical-space-evaluator.at	(revision d661b233eabb84cd1c946c51affe3a71dd12e575)
+++ tests/regression/Graph/ChemicalSpaceEvaluator/testsuite-chemical-space-evaluator.at	(revision d661b233eabb84cd1c946c51affe3a71dd12e575)
@@ -0,0 +1,36 @@
+#
+#    MoleCuilder - creates and alters molecular systems
+#    Copyright (C) 2017 Frederik Heber
+#
+#    This program 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.
+#
+#    This program 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 this program.  If not, see <http://www.gnu.org/licenses/>.
+#
+### evaluate chemical space
+
+AT_SETUP([Graph - evaluate chemical space])
+AT_KEYWORDS([graph evaluate-chemical-space graph6])
+
+file=${abs_top_srcdir}/tests/regression/Graph/CreateAdjacency/pre/homologies.dat
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/ChemicalSpaceEvaluator/pre/homologies_CC.dat $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder \
+	--parse-homologies $file \
+	--evaluate-chemical-space --graph6 'B`' --elements C C], 0, [stdout], [stderr])
+AT_CHECK([fgrep "2 nodes in the fragment graph." stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "Added 3 graph degree combinations" stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "The graph with degrees ( 1; ) has a total energy of -78.9805" stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "The graph with degrees ( 2; ) has a total energy of -77.7951" stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "The graph with degrees ( 3; ) has a total energy of -38.1564" stdout], 0, [ignore], [ignore])
+
+AT_CLEANUP
+
