source: tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at@ 92d0e6

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Last change on this file since 92d0e6 was 2440ce, checked in by Frederik Heber <heber@…>, 10 years ago

FIX: Changed SuspendInMoleculeAction to catch segfault when rho=1 was given.

  • however, the action is still not tested to work.
  • TESTFIX: suspend-in-water gets parameter density via "density" not via "suspend-in-water", set desired density to faulting 1 for the moment.
  • TESTFIX: added water molecule to test.conf, to have at least two molecules.
  • Property mode set to 100644
File size: 3.6 KB
Line 
1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2008-2012 University of Bonn
4#
5# This program is free software: you can redistribute it and/or modify
6# it under the terms of the GNU General Public License as published by
7# the Free Software Foundation, either version 3 of the License, or
8# (at your option) any later version.
9#
10# This program is distributed in the hope that it will be useful,
11# but WITHOUT ANY WARRANTY; without even the implied warranty of
12# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13# GNU General Public License for more details.
14#
15# You should have received a copy of the GNU General Public License
16# along with this program. If not, see <http://www.gnu.org/licenses/>.
17#
18### suspend in water with certain density
19
20AT_SETUP([Filling - suspend in water fails with rho=1])
21AT_KEYWORDS([filling suspend-in-water])
22
23file=test.conf
24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
25AT_CHECK([chmod u+w $file], 0)
26AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 1.], 5, [stdout], [stderr])
27
28AT_CLEANUP
29
30AT_SETUP([Filling - suspend in water fails with just one molecule])
31AT_KEYWORDS([filling suspend-in-water])
32
33file=single_molecule.conf
34AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/$file $file], 0)
35AT_CHECK([chmod u+w $file], 0)
36AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 1.], 5, [stdout], [stderr])
37AT_CHECK([grep "at least two molecules" stdout], 0, [ignore], [ignore])
38
39AT_CLEANUP
40
41# rho must be on same side of 1 as the present density
42AT_SETUP([Filling - suspend in water fails with wrong rho])
43AT_KEYWORDS([filling suspend-in-water])
44
45file=test.conf
46AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/$file $file], 0)
47AT_CHECK([chmod u+w $file], 0)
48AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density .5], 5, [stdout], [stderr])
49AT_CHECK([grep "Desired and present molecular densities must both be either" stdout], 0, [ignore], [ignore])
50
51AT_CLEANUP
52
53AT_SETUP([Filling - suspend in water])
54AT_XFAIL_IF([/bin/true])
55AT_KEYWORDS([filling suspend-in-water])
56
57file=test.conf
58AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/$file $file], 0)
59AT_CHECK([chmod u+w $file], 0)
60AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 2.], 5, [stdout], [stderr])
61AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
62
63AT_CLEANUP
64
65AT_SETUP([Filling - suspend in water with Undo])
66AT_XFAIL_IF([/bin/true])
67AT_KEYWORDS([filling suspend-in-water undo])
68
69file=test.conf
70AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
71AT_CHECK([chmod u+w $file], 0)
72AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 2. --undo], 0, [stdout], [stderr])
73AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
74
75AT_CLEANUP
76
77
78AT_SETUP([Filling - suspend in water with Redo])
79AT_XFAIL_IF([/bin/true])
80AT_KEYWORDS([filling suspend-in-water redo])
81
82file=test.conf
83AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
84AT_CHECK([chmod u+w $file], 0)
85AT_CHECK([../../molecuilder -i $file -I -v 3 --select-molecule-by-id 0 -u --density 2. --undo --redo], 0, [stdout], [stderr])
86AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
87
88AT_CLEANUP
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