| 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 | ### suspend in water with certain density
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| 19 |
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| 20 | AT_SETUP([Filling - suspend in water fails with rho=1])
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| 21 | AT_KEYWORDS([filling suspend-in-water])
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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/SuspendInWater/pre/test.conf $file], 0)
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| 25 | AT_CHECK([chmod u+w $file], 0)
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| 26 | AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 1.], 5, [stdout], [stderr])
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| 27 |
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| 28 | AT_CLEANUP
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| 29 |
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| 30 | AT_SETUP([Filling - suspend in water fails with just one molecule])
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| 31 | AT_KEYWORDS([filling suspend-in-water])
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| 32 |
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| 33 | file=single_molecule.conf
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| 34 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/$file $file], 0)
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| 35 | AT_CHECK([chmod u+w $file], 0)
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| 36 | AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 1.], 5, [stdout], [stderr])
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| 37 | AT_CHECK([grep "at least two molecules" stdout], 0, [ignore], [ignore])
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| 38 |
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| 39 | AT_CLEANUP
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| 40 |
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| 41 | # rho must be on same side of 1 as the present density
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| 42 | AT_SETUP([Filling - suspend in water fails with wrong rho])
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| 43 | AT_KEYWORDS([filling suspend-in-water])
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| 44 |
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| 45 | file=test.conf
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| 46 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/$file $file], 0)
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| 47 | AT_CHECK([chmod u+w $file], 0)
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| 48 | AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density .5], 5, [stdout], [stderr])
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| 49 | AT_CHECK([grep "Desired and present molecular densities must both be either" stdout], 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 | AT_SETUP([Filling - suspend in water])
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| 54 | AT_XFAIL_IF([/bin/true])
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| 55 | AT_KEYWORDS([filling suspend-in-water])
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| 56 |
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| 57 | file=test.conf
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| 58 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/$file $file], 0)
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| 59 | AT_CHECK([chmod u+w $file], 0)
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| 60 | AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 2.], 5, [stdout], [stderr])
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| 61 | AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
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| 62 |
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| 63 | AT_CLEANUP
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| 64 |
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| 65 | AT_SETUP([Filling - suspend in water with Undo])
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| 66 | AT_XFAIL_IF([/bin/true])
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| 67 | AT_KEYWORDS([filling suspend-in-water undo])
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| 68 |
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| 69 | file=test.conf
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| 70 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
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| 71 | AT_CHECK([chmod u+w $file], 0)
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| 72 | AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 2. --undo], 0, [stdout], [stderr])
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| 73 | AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
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| 74 |
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| 75 | AT_CLEANUP
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| 76 |
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| 77 |
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| 78 | AT_SETUP([Filling - suspend in water with Redo])
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| 79 | AT_XFAIL_IF([/bin/true])
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| 80 | AT_KEYWORDS([filling suspend-in-water redo])
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| 81 |
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| 82 | file=test.conf
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| 83 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
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| 84 | AT_CHECK([chmod u+w $file], 0)
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| 85 | AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 2. --undo --redo], 0, [stdout], [stderr])
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| 86 | AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
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| 87 |
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| 88 | AT_CLEANUP
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