#
#    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=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