| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2017 Frederik Heber
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| 4 | #
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| 5 | # This program is free software: you can redistribute it and/or modify
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| 6 | # it under the terms of the GNU General Public License as published by
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| 7 | # the Free Software Foundation, either version 3 of the License, or
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| 8 | # (at your option) any later version.
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| 9 | #
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| 10 | # This program is distributed in the hope that it will be useful,
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| 11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 13 | # GNU General Public License for more details.
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| 14 | #
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| 15 | # You should have received a copy of the GNU General Public License
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| 16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 17 | #
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| 18 | ### evaluate chemical space
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| 19 |
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| 20 | AT_SETUP([Graph - evaluate chemical space])
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| 21 | AT_KEYWORDS([graph evaluate-chemical-space graph6])
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| 22 |
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| 23 | file=homologies.dat
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| 24 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/ChemicalSpaceEvaluator/pre/homologies_CC.dat $file], 0)
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| 25 | AT_CHECK([chmod u+w $file], 0)
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| 26 | AT_CHECK([../../molecuilder \
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| 27 | --parse-homologies $file \
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| 28 | --evaluate-chemical-space --graph6 'A`' --elements C C], 0, [stdout], [stderr])
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| 29 | AT_CHECK([fgrep "2 nodes in the fragment graph." stdout], 0, [ignore], [ignore])
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| 30 | AT_CHECK([fgrep "Added 3 graph degree combinations" stdout], 0, [ignore], [ignore])
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| 31 | AT_CHECK([fgrep "The graph with degrees ( 1; ) has a total BOSSANOVA energy of -78.9805" stdout], 0, [ignore], [ignore])
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| 32 | AT_CHECK([fgrep "The graph with degrees ( 2; ) has a total BOSSANOVA energy of -77.7951" stdout], 0, [ignore], [ignore])
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| 33 | AT_CHECK([fgrep "The graph with degrees ( 3; ) has a total BOSSANOVA energy of -38.1564" stdout], 0, [ignore], [ignore])
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| 34 |
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| 35 | AT_CLEANUP
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| 36 |
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| 37 | AT_SETUP([Graph - evaluate chemical space II])
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| 38 | AT_KEYWORDS([graph evaluate-chemical-space graph6])
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| 39 |
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| 40 | file=homologies.dat
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| 41 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/ChemicalSpaceEvaluator/pre/homologies_CC.dat $file], 0)
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| 42 | AT_CHECK([chmod u+w $file], 0)
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| 43 | AT_CHECK([../../molecuilder \
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| 44 | --parse-homologies $file \
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| 45 | --evaluate-chemical-space --graph6 'BW' --elements C C C], 0, [stdout], [stderr])
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| 46 | AT_CHECK([fgrep "3 nodes in the fragment graph." stdout], 0, [ignore], [ignore])
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| 47 | AT_CHECK([fgrep "Added 9 graph degree combinations" stdout], 0, [ignore], [ignore])
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| 48 | AT_CHECK([fgrep "The graph with degrees ( 1; 1; ) has a total BOSSANOVA energy of -117.884" stdout], 0, [ignore], [ignore])
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| 49 | AT_CHECK([fgrep "The graph with degrees ( 1; 2; ) has a total BOSSANOVA energy of -116.699" stdout], 0, [ignore], [ignore])
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| 50 | AT_CHECK([fgrep "The graph with degrees ( 1; 3; ) has a total BOSSANOVA energy of -77.0602" stdout], 0, [ignore], [ignore])
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| 51 | AT_CHECK([fgrep "The graph with degrees ( 2; 1; ) has a total BOSSANOVA energy of -116.699" stdout], 0, [ignore], [ignore])
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| 52 | AT_CHECK([fgrep "The graph with degrees ( 2; 2; ) has a total BOSSANOVA energy of -115.513" stdout], 0, [ignore], [ignore])
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| 53 | AT_CHECK([fgrep "The graph with degrees ( 3; 1; ) has a total BOSSANOVA energy of -77.0602" stdout], 0, [ignore], [ignore])
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| 54 |
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| 55 | AT_CLEANUP
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