source: tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at@ e32fa6

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Last change on this file since e32fa6 was c8b17b, checked in by Frederik Heber <heber@…>, 14 years ago

DISTCHECKFIX: Added missing chmod u+w were appropriate.

  • This is necessary as files are copied as read-only which prevents molecuilder from writing changes to file.
  • Property mode set to 100644
File size: 2.4 KB
Line 
1### filling with molecule
2
3AT_SETUP([Filling - filling box around molecule's surface])
4AT_KEYWORDS([filling fill-molecule])
5
6file=test.conf
7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/pre/test.conf $file], 0)
8AT_CHECK([chmod u+w $file], 0)
9AT_DATA([water.xyz], [[3
10 # test configuration, created by molecuilder test suite
11O 0. 0. 0.
12H 0.758602 0. 0.504284
13H 0.758602 0. -0.504284
14]])
15AT_CHECK([../../molecuilder -i $file -v 3 -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0], 0, [stdout], [stderr])
16AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/post/test.conf], 0, [ignore], [ignore])
17
18AT_CLEANUP
19
20
21AT_SETUP([Filling - filling box around molecule's surface with Undo])
22AT_KEYWORDS([filling fill-molecule undo])
23
24file=empty.conf
25AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/pre/test.conf $file], 0)
26AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
27AT_DATA([water.xyz], [[3
28 # test configuration, created by molecuilder test suite
29O 0. 0. 0.
30H 0.758602 0. 0.504284
31H 0.758602 0. -0.504284
32]])
33AT_CHECK([../../molecuilder -i $file -o xyz -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0 --undo], 0, [stdout], [stderr])
34AT_CHECK([diff -I '.*reated by molecuilder.*' empty.xyz ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/post/propane.xyz], 0, [ignore], [ignore])
35
36AT_CLEANUP
37
38
39AT_SETUP([Filling - filling box around molecule's surface with Redo])
40AT_XFAIL_IF([/bin/true])
41AT_KEYWORDS([filling fill-molecule redo])
42
43file=test.conf
44AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/pre/test.conf $file], 0)
45AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
46AT_DATA([water.xyz], [[3
47 # test configuration, created by molecuilder test suite
48O 0. 0. 0.
49H 0.758602 0. 0.504284
50H 0.758602 0. -0.504284
51]])
52AT_CHECK([../../molecuilder -i $file -o xyz -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0 --undo --redo], 0, [stdout], [stderr])
53AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/post/test.conf], 0, [ignore], [ignore])
54
55AT_CLEANUP
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