source: tests/regression/Filling/testsuite-fill-void-with-molecule.at@ 92e5cb

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Last change on this file since 92e5cb was d6f886, checked in by Frederik Heber <heber@…>, 14 years ago

changed stupid --lengths parameter of fill...-with-molecule into three distinct ones.

  • in this Vector length three distinct things had been mixed, with --distance it made sense, with lengths this's been just nonsense.
  • new parameters are --distance-to-molecule --random-atom-displacement and --random-molecule-displacement and all default to zero.
  • moved files into regression/Filling and three files, one for each test case according to new scheme.

TESTFIXES:

  • Filling/1-3: lengths mostly replaced by --distance-to-molecule
  • Property mode set to 100644
File size: 1.8 KB
RevLine 
[d6f886]1### 3. filling box
[8c574b]2
[eee966]3AT_SETUP([Filling - filling void space in box])
4AT_KEYWORDS([filling])
5AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/pre/test.conf .], 0)
6AT_DATA([water.xyz], [[3
7 # test configuration, created by molecuilder test suite
8O 0. 0. 0.
9H 0.758602 0. 0.504284
10H 0.758602 0. -0.504284
11]])
[d6f886]12AT_CHECK([../../molecuilder -i test.conf -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1" --distance-to-molecule "1.5" --DoRotate 0], 0, [stdout], [stderr])
[eee966]13AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/post/$file], 0, [ignore], [ignore])
14AT_CLEANUP
15
[66fd49]16AT_SETUP([Filling - filling void space in box with Undo])
17AT_KEYWORDS([filling])
18AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/pre/test.conf .], 0)
19AT_DATA([water.xyz], [[3
20 # test configuration, created by molecuilder test suite
21O 0. 0. 0.
22H 0.758602 0. 0.504284
23H 0.758602 0. -0.504284
24]])
[d6f886]25AT_CHECK([../../molecuilder -i empty.conf -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1" --distance-to-molecule "1.5" --DoRotate 0 --undo], 0, [stdout], [stderr])
[66fd49]26AT_CHECK([file=empty.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/post/$file], 0, [ignore], [ignore])
27AT_CLEANUP
28
[eee966]29AT_SETUP([Filling - filling void space besides tenside micelle in box])
30AT_KEYWORDS([filling])
31AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/pre/*.data .], 0)
[d6f886]32AT_CHECK([../../molecuilder -i tensid.data -B "30,0,30,0,0,30" --fill-void water.data --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0], 0, [stdout], [stderr])
[eee966]33AT_CHECK([file=tensid.data; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/post/$file], 0, [ignore], [ignore])
34AT_CLEANUP
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