| [d445e4] | 1 | ### add atom
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| 2 |
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| 3 | AT_SETUP([Atoms - adding atom])
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| 4 | AT_KEYWORDS([atoms])
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| 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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| 6 | AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
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| 7 | AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
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| 8 | AT_CHECK([file=test.in; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
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| 9 | AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
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| 10 | AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
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| 11 | AT_CHECK([../../molecuilder -i empty.conf -o pcp -a 1 --domain-position "10., 10., 10." --undo], 0, [ignore], [ignore])
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| 12 | AT_CHECK([file=empty.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
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| 13 | AT_CLEANUP
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| 14 | AT_SETUP([Atoms - adding atom with Undo/Redo])
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| 15 | AT_KEYWORDS([atoms])
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| 16 | 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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| 17 | AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
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| 18 | AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
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| 19 | AT_CHECK([file=test.in; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
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| 20 | AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
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| 21 | AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
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| 22 | AT_CLEANUP
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| 23 |
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| 24 | AT_SETUP([Atoms - adding outside boundary fails])
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| 25 | AT_KEYWORDS([atoms,boundary])
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| 26 | AT_CHECK([../../molecuilder -i test2.conf -o mpqc pcp xyz tremolo pdb -a 1 --domain-position "0., 0., -1."], 134, [ignore], [ignore])
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| 27 | AT_CLEANUP
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