| [d445e4] | 1 | ### add atom
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| 2 |
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| 3 | AT_SETUP([Atoms - adding atom])
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| [e611dc] | 4 | AT_KEYWORDS([atoms add-atom])
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| [d445e4] | 5 | 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] | 6 | 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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| 7 | 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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| 8 | 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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| 9 | 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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| 10 | 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] | 11 | AT_CLEANUP
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| 12 |
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| 13 |
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| 14 | AT_SETUP([Atoms - adding atom with Undo])
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| [e611dc] | 15 | AT_KEYWORDS([atoms add-atom undo])
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| [e69c87] | 16 |
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| [d445e4] | 17 | AT_CHECK([../../molecuilder -i empty.conf -o pcp -a 1 --domain-position "10., 10., 10." --undo], 0, [ignore], [ignore])
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| [7db9bd] | 18 | 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] | 19 |
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| [d445e4] | 20 | AT_CLEANUP
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| [e69c87] | 21 |
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| 22 |
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| 23 | AT_SETUP([Atoms - adding atom with Redo])
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| [e611dc] | 24 | AT_KEYWORDS([atoms add-atom redo])
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| [e69c87] | 25 |
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| [d445e4] | 26 | 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] | 27 | 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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| 28 | 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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| 29 | 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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| 30 | 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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| 31 | 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] | 32 |
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| [d445e4] | 33 | AT_CLEANUP
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| 34 |
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| [e69c87] | 35 |
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| [d445e4] | 36 | AT_SETUP([Atoms - adding outside boundary fails])
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| [e611dc] | 37 | AT_KEYWORDS([atoms boundary add-atom])
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| [f10b0c] | 38 | AT_XFAIL_IF([/bin/true])
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| [e69c87] | 39 |
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| [2a0271] | 40 | 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."], 134, [ignore], [ignore])
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| [e69c87] | 41 |
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| [d445e4] | 42 | AT_CLEANUP
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