| 1 | ### filling box
|
|---|
| 2 |
|
|---|
| 3 | AT_SETUP([Filling - filling void space in box])
|
|---|
| 4 | AT_KEYWORDS([filling fill-void])
|
|---|
| 5 |
|
|---|
| 6 | file=test.conf
|
|---|
| 7 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)
|
|---|
| 8 | AT_DATA([water.xyz], [[3
|
|---|
| 9 | # test configuration, created by molecuilder test suite
|
|---|
| 10 | O 0. 0. 0.
|
|---|
| 11 | H 0.758602 0. 0.504284
|
|---|
| 12 | H 0.758602 0. -0.504284
|
|---|
| 13 | ]])
|
|---|
| 14 | AT_CHECK([../../molecuilder -i $file -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1" --distance-to-molecule "1.5" --DoRotate 0], 0, [stdout], [stderr])
|
|---|
| 15 | AT_CHECK([diff -I '.*reated by molecuilder.*' test.xyz ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/test.xyz], 0, [ignore], [ignore])
|
|---|
| 16 |
|
|---|
| 17 | AT_CLEANUP
|
|---|
| 18 |
|
|---|
| 19 |
|
|---|
| 20 | AT_SETUP([Filling - filling void space in box with Undo])
|
|---|
| 21 | AT_KEYWORDS([filling fill-void undo])
|
|---|
| 22 |
|
|---|
| 23 | file=empty.conf
|
|---|
| 24 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)
|
|---|
| 25 | AT_DATA([water.xyz], [[3
|
|---|
| 26 | # test configuration, created by molecuilder test suite
|
|---|
| 27 | O 0. 0. 0.
|
|---|
| 28 | H 0.758602 0. 0.504284
|
|---|
| 29 | H 0.758602 0. -0.504284
|
|---|
| 30 | ]])
|
|---|
| 31 | AT_CHECK([../../molecuilder -i $file -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1" --distance-to-molecule "1.5" --DoRotate 0 --undo], 0, [stdout], [stderr])
|
|---|
| 32 | AT_CHECK([diff -I '.*reated by molecuilder.*' empty.xyz ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/propane.xyz], 0, [ignore], [ignore])
|
|---|
| 33 |
|
|---|
| 34 | AT_CLEANUP
|
|---|
| 35 |
|
|---|
| 36 |
|
|---|
| 37 | AT_SETUP([Filling - filling void space in box with Redo])
|
|---|
| 38 | AT_XFAIL_IF([/bin/true])
|
|---|
| 39 | AT_KEYWORDS([filling fill-void redo])
|
|---|
| 40 |
|
|---|
| 41 | file=test.conf
|
|---|
| 42 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)
|
|---|
| 43 | AT_DATA([water.xyz], [[3
|
|---|
| 44 | # test configuration, created by molecuilder test suite
|
|---|
| 45 | O 0. 0. 0.
|
|---|
| 46 | H 0.758602 0. 0.504284
|
|---|
| 47 | H 0.758602 0. -0.504284
|
|---|
| 48 | ]])
|
|---|
| 49 | AT_CHECK([../../molecuilder -i $file -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1" --distance-to-molecule "1.5" --DoRotate 0 --undo --redo], 0, [stdout], [stderr])
|
|---|
| 50 | AT_CHECK([diff -I '.*reated by molecuilder.*' test.xyz ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/test.xyz], 0, [ignore], [ignore])
|
|---|
| 51 |
|
|---|
| 52 | AT_CLEANUP
|
|---|
