source: tests/regression/Filling/RegularGrid/testsuite-fill-regular-grid.at@ 854a1e

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Last change on this file since 854a1e was 2fe4a5, checked in by Frederik Heber <heber@…>, 9 years ago

TESTFIX: Changed all parse-tremolo-potential calls to parse-particle-parameters.

  • also in boxmaker.py.in.
  • Property mode set to 100644
File size: 3.3 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### fill regular grid
19
20AT_SETUP([Filling - Fill regular grid])
21AT_KEYWORDS([filling fill-regular-grid add-empty-boundary])
22
23file=solved_single_sles.data
24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/single_sles.data $file], 0)
25AT_CHECK([chmod u+w $file], 0)
26AT_CHECK([../../molecuilder --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,16.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 11 --mesh-offset "0.5,0.5,0.5" --min-distance 3.1], 0, [stdout], [stderr])
27AT_CHECK([grep "222 out of 275 returned true from predicate" stdout], 0, [ignore], [ignore])
28AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/$file], 0, [ignore], [ignore])
29
30AT_CLEANUP
31
32
33AT_SETUP([Filling - Fill regular grid with Undo])
34AT_KEYWORDS([filling fill-regular-grid undo])
35
36file=solved_single_sles.data
37AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/single_sles.data $file], 0)
38AT_CHECK([chmod u+w $file], 0)
39AT_CHECK([../../molecuilder --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,16.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 11 --mesh-offset "0.5,0.5,0.5" --min-distance 3.1 --undo], 0, [stdout], [stderr])
40AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/single_sles-undo.data], 0, [ignore], [ignore])
41
42AT_CLEANUP
43
44
45AT_SETUP([Filling - Fill regular grid with Redo])
46AT_KEYWORDS([filling fill-regular-grid redo])
47
48file=solved_single_sles.data
49AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/single_sles.data $file], 0)
50AT_CHECK([chmod u+w $file], 0)
51AT_CHECK([../../molecuilder --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,16.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 11 --mesh-offset "0.5,0.5,0.5" --min-distance 3.1 --undo --redo], 0, [stdout], [stderr])
52AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/$file], 0, [ignore], [ignore])
53
54AT_CLEANUP
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