| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2008-2012 University of Bonn
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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 | ### filling box
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| 19 |
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| 20 | AT_SETUP([Filling - filling void space in box])
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| 21 | AT_KEYWORDS([filling fill-void])
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| 22 |
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| 23 | file=test.conf
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| 24 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)
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| 25 | AT_DATA([water.xyz], [[3
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| 26 | # test configuration, created by molecuilder test suite
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| 27 | O 0. 0. 0.
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| 28 | H 0.758602 0. 0.504284
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| 29 | H 0.758602 0. -0.504284
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| 30 | ]])
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| 31 | AT_CHECK([../../molecuilder -i $file -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1" --distance-to-molecule "1.5" --DoRotate 0], 0, [stdout], [stderr])
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| 32 | AT_CHECK([diff -I '.*reated by molecuilder.*' test.xyz ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/test.xyz], 0, [ignore], [ignore])
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| 33 |
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| 34 | AT_CLEANUP
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| 35 |
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| 36 |
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| 37 | AT_SETUP([Filling - filling void space in box with Undo])
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| 38 | AT_KEYWORDS([filling fill-void undo])
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| 39 |
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| 40 | file=empty.conf
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| 41 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)
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| 42 | AT_DATA([water.xyz], [[3
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| 43 | # test configuration, created by molecuilder test suite
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| 44 | O 0. 0. 0.
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| 45 | H 0.758602 0. 0.504284
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| 46 | H 0.758602 0. -0.504284
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| 47 | ]])
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| 48 | AT_CHECK([../../molecuilder -i $file -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1" --distance-to-molecule "1.5" --DoRotate 0 --undo], 0, [stdout], [stderr])
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| 49 | AT_CHECK([diff -I '.*reated by molecuilder.*' empty.xyz ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/propane.xyz], 0, [ignore], [ignore])
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| 50 |
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| 51 | AT_CLEANUP
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| 52 |
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| 53 |
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| 54 | AT_SETUP([Filling - filling void space in box with Redo])
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| 55 | AT_XFAIL_IF([/bin/true])
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| 56 | AT_KEYWORDS([filling fill-void redo])
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| 57 |
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| 58 | file=test.conf
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| 59 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)
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| 60 | AT_DATA([water.xyz], [[3
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| 61 | # test configuration, created by molecuilder test suite
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| 62 | O 0. 0. 0.
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| 63 | H 0.758602 0. 0.504284
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| 64 | H 0.758602 0. -0.504284
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| 65 | ]])
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| 66 | AT_CHECK([../../molecuilder -i $file -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1" --distance-to-molecule "1.5" --DoRotate 0 --undo --redo], 0, [stdout], [stderr])
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| 67 | AT_CHECK([diff -I '.*reated by molecuilder.*' test.xyz ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/test.xyz], 0, [ignore], [ignore])
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| 68 |
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| 69 | AT_CLEANUP
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