source: tests/regression/Molecules/Translation/testsuite-molecules-translation.at@ 3b74fa

Action_Thermostats Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision
Last change on this file since 3b74fa was 066442, checked in by Frederik Heber <heber@…>, 10 years ago

Added TranslateMolecule action.

  • added translate-molecule to userguide.
  • added translate-miolecule regression tests.
  • TranslateAtoms now has extra option position.
  • Property mode set to 100644
File size: 3.6 KB
RevLine 
[6253ed]1#
2# MoleCuilder - creates and alters molecular systems
[066442]3# Copyright (C) 2014 Frederik Heber
[6253ed]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#
[967b3c]18### Translation
19
20AT_SETUP([Molecules - Translation])
[066442]21AT_KEYWORDS([molecules translate-molecules])
[23b0c2]22
23file=test.conf
[7db9bd]24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test.conf $file], 0)
[23b0c2]25AT_CHECK([chmod u+w $file], 0)
[066442]26AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --translate-molecules --position "1., 1., 1." --periodic 0], 0, [stdout], [stderr])
[7db9bd]27AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test.conf], 0, [ignore], [ignore])
[23b0c2]28
29file=test2.conf
[7db9bd]30AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test2.conf $file], 0)
[23b0c2]31AT_CHECK([chmod u+w $file], 0)
[066442]32AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --translate-molecules --position "-1., -1., -1." --periodic 0], 0, [stdout], [stderr])
[7db9bd]33AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test2.conf], 0, [ignore], [ignore])
[23b0c2]34
[967b3c]35AT_CLEANUP
[e69c87]36
37
38AT_SETUP([Molecules - Translation with Undo])
[066442]39AT_KEYWORDS([molecules translate-molecules undo])
[e69c87]40
41file=test.conf
[7db9bd]42AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test.conf $file], 0)
[e69c87]43AT_CHECK([chmod u+w $file], 0)
[066442]44AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --translate-molecules --position "1., 1., 1." --periodic 0 --undo], 0, [stdout], [stderr])
[7db9bd]45AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test-undo.conf], 0, [ignore], [ignore])
[e69c87]46
47file=test2.conf
[7db9bd]48AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test2.conf $file], 0)
[e69c87]49AT_CHECK([chmod u+w $file], 0)
[066442]50AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --translate-molecules --position "-1., -1., -1." --periodic 0 --undo], 0, [stdout], [stderr])
[7db9bd]51AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test2-undo.conf], 0, [ignore], [ignore])
[e69c87]52
53AT_CLEANUP
54
55
56AT_SETUP([Molecules - Translation with Redo])
[066442]57AT_KEYWORDS([molecules translate-molecules redo])
[e69c87]58
59file=test.conf
[7db9bd]60AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test.conf $file], 0)
[e69c87]61AT_CHECK([chmod u+w $file], 0)
[066442]62AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --translate-molecules --position "1., 1., 1." --periodic 0 --undo --redo], 0, [stdout], [stderr])
[7db9bd]63AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test.conf], 0, [ignore], [ignore])
[e69c87]64
65file=test2.conf
[7db9bd]66AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test2.conf $file], 0)
[e69c87]67AT_CHECK([chmod u+w $file], 0)
[066442]68AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --translate-molecules --position "-1., -1., -1." --periodic 0 --undo --redo], 0, [stdout], [stderr])
[7db9bd]69AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test2.conf], 0, [ignore], [ignore])
[e69c87]70
71AT_CLEANUP
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