[6253ed] | 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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[d445e4] | 18 | ### add atom
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| 19 |
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| 20 | AT_SETUP([Atoms - adding atom])
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[e611dc] | 21 | AT_KEYWORDS([atoms add-atom])
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[d445e4] | 22 | AT_CHECK([../../molecuilder -i test.conf -o mpqc pcp xyz tremolo pdb -a 1 --domain-position "10., 10., 10."], 0, [ignore], [ignore])
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[7db9bd] | 23 | AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.conf], 0, [ignore], [ignore])
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| 24 | AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.data], 0, [ignore], [ignore])
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| 25 | AT_CHECK([file=test.in; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.in], 0, [ignore], [ignore])
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| 26 | AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.pdb], 0, [ignore], [ignore])
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| 27 | AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.xyz], 0, [ignore], [ignore])
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[e69c87] | 28 | AT_CLEANUP
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| 29 |
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| 30 |
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| 31 | AT_SETUP([Atoms - adding atom with Undo])
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[e611dc] | 32 | AT_KEYWORDS([atoms add-atom undo])
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[e69c87] | 33 |
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[d445e4] | 34 | AT_CHECK([../../molecuilder -i empty.conf -o pcp -a 1 --domain-position "10., 10., 10." --undo], 0, [ignore], [ignore])
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[7db9bd] | 35 | AT_CHECK([file=empty.conf; diff $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/empty.conf], 0, [ignore], [ignore])
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[e69c87] | 36 |
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[d445e4] | 37 | AT_CLEANUP
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[e69c87] | 38 |
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| 39 |
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| 40 | AT_SETUP([Atoms - adding atom with Redo])
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[e611dc] | 41 | AT_KEYWORDS([atoms add-atom redo])
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[e69c87] | 42 |
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[d445e4] | 43 | AT_CHECK([../../molecuilder -i test.conf -o mpqc pcp xyz tremolo pdb -a 1 --domain-position "10., 10., 10." --undo --redo], 0, [ignore], [ignore])
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[7db9bd] | 44 | AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.conf], 0, [ignore], [ignore])
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| 45 | AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.data], 0, [ignore], [ignore])
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| 46 | AT_CHECK([file=test.in; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.in], 0, [ignore], [ignore])
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| 47 | AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.pdb], 0, [ignore], [ignore])
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| 48 | AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.xyz], 0, [ignore], [ignore])
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[e69c87] | 49 |
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[d445e4] | 50 | AT_CLEANUP
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| 51 |
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[e69c87] | 52 |
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[d445e4] | 53 | AT_SETUP([Atoms - adding outside boundary fails])
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[e611dc] | 54 | AT_KEYWORDS([atoms boundary add-atom])
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[e69c87] | 55 |
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[0d4168] | 56 | AT_CHECK([../../molecuilder -i test2.conf -o mpqc pcp xyz tremolo pdb --set-boundary-conditions "Ignore,Ignore,Ignore" -a 1 --domain-position "0., 0., -1."], 5, [ignore], [ignore])
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[e69c87] | 57 |
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[d445e4] | 58 | AT_CLEANUP
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