| 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 | ### add atom
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| 19 |
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| 20 | AT_SETUP([Atoms - adding atom])
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| 21 | AT_KEYWORDS([atoms add-atom])
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| 22 | AT_CHECK([../../molecuilder --dry-run -i test.conf -o mpqc pcp xyz tremolo pdb -a 1 --domain-position "10., 10., 10." --no-dry-run --store-session session-atoms-add.py --session-type python], 0, [ignore], [ignore])
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| 23 | AT_CHECK([grep -v "Command.*DryRun" session-atoms-add.py >session-atoms-add_new.py], 0, [ignore], [ignore])
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| 24 | AT_CHECK([../../molecuilderguitest session-atoms-add_new.py], 0, [ignore], [ignore])
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| 25 | 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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| 26 | 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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| 27 | 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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| 28 | 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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| 29 | 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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| 30 | AT_CLEANUP
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| 31 |
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| 32 |
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| 33 | AT_SETUP([Atoms - adding atom with Undo])
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| 34 | AT_KEYWORDS([atoms add-atom undo])
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| 35 |
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| 36 | AT_CHECK([../../molecuilder --dry-run -i empty.conf -o pcp -a 1 --domain-position "10., 10., 10." --undo --no-dry-run --store-session session-atoms-add.py --session-type python], 0, [ignore], [ignore])
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| 37 | AT_CHECK([grep -v "Command.*DryRun" session-atoms-add.py >session-atoms-add_new.py], 0, [ignore], [ignore])
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| 38 | AT_CHECK([../../molecuilderguitest session-atoms-add_new.py], 0, [ignore], [ignore])
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| 39 | AT_CHECK([file=empty.conf; diff $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/empty.conf], 0, [ignore], [ignore])
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| 40 |
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| 41 | AT_CLEANUP
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| 42 |
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| 43 |
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| 44 | AT_SETUP([Atoms - adding atom with Redo])
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| 45 | AT_KEYWORDS([atoms add-atom redo])
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| 46 |
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| 47 | AT_CHECK([../../molecuilder --dry-run -i test.conf -o mpqc pcp xyz tremolo pdb -a 1 --domain-position "10., 10., 10." --undo --redo --no-dry-run --store-session session-atoms-add.py --session-type python], 0, [ignore], [ignore])
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| 48 | AT_CHECK([grep -v "Command.*DryRun" session-atoms-add.py >session-atoms-add_new.py], 0, [ignore], [ignore])
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| 49 | AT_CHECK([../../molecuilderguitest session-atoms-add_new.py], 0, [ignore], [ignore])
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| 50 | 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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| 51 | 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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| 52 | 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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| 53 | 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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| 54 | 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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| 55 |
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| 56 | AT_CLEANUP
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| 57 |
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| 58 |
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| 59 | AT_SETUP([Atoms - adding outside boundary fails])
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| 60 | AT_KEYWORDS([atoms boundary add-atom])
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| 61 | # this does not fail
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| 62 | AT_XFAIL_IF([/bin/true])
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| 63 |
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| 64 | AT_CHECK([../../molecuilder --dry-run -i test2.conf -o mpqc pcp xyz tremolo pdb --set-boundary-conditions Ignore Ignore Ignore -a 1 --domain-position "0., 0., -1." --no-dry-run --store-session session-atoms-add.py --session-type python], 0, [ignore], [ignore])
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| 65 | AT_CHECK([grep -v "Command.*DryRun" session-atoms-add.py >session-atoms-add_new.py], 0, [ignore], [ignore])
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| 66 | AT_CHECK([../../molecuilderguitest session-atoms-add_new.py], 5, [ignore], [ignore])
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| 67 |
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| 68 | AT_CLEANUP
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