source: tests/regression/Parser/Tremolo-Exttypes/testsuite-parser-tremolo-save-selected-atoms-as-exttypes.at@ 8f2f4e

Action_Thermostats Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator EmpiricalPotential_contain_HomologyGraph_documentation Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_oldresults ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Last change on this file since 8f2f4e was 0d97b4, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: Disclaimer appeared twice in each testsuite. Second time removed.

  • Property mode set to 100644
File size: 1.7 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### parsing tremolo
19
20AT_SETUP([Parser - save atoms as exttypes files])
21AT_KEYWORDS([parser tremolo save-selected-atoms-as-exttypes])
22
23file=test.xyz
24typesfiles=test-wrong.exttypes
25AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Exttypes/pre/$file $file], 0, [ignore], [ignore])
26AT_CHECK([chmod u+w $file])
27AT_CHECK([../../molecuilder -i $file --select-all-atoms --save-selected-atoms-as-exttypes 1 --filename $typesfiles], 5, [stdout], [ignore])
28AT_CHECK([diff $typesfiles ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Exttypes/post/$typesfiles], 0, [ignore], [ignore])
29
30typesfiles=test-right.exttypes
31AT_CHECK([../../molecuilder -i $file --select-all-atoms --save-selected-atoms test.data --save-selected-atoms-as-exttypes 1 --filename $typesfiles], 0, [stdout], [ignore])
32AT_CHECK([diff $typesfiles ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Exttypes/post/$typesfiles], 0, [ignore], [ignore])
33
34AT_CLEANUP
Note: See TracBrowser for help on using the repository browser.