source: tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at@ 2fe4a5

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since 2fe4a5 was 87cadb, checked in by Frederik Heber <heber@…>, 9 years ago

TESTS: Trimmed down TREMOLO dbond regression test.
  • Property mode set to 100644
File size: 2.6 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### Bonds from file
19
20AT_SETUP([Molecules - TREMOLO dbond file])
21AT_KEYWORDS([molecules bond-file])
22
23file=silica.pov1.0000.pdb
24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/silica.pov1.0000.pdb $file], 0)
25AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/silica.dbond.0000 .], 0)
26AT_CHECK([chmod u+w $file], 0)
27AT_CHECK([../../molecuilder -i $file -v 4 --select-molecule-by-id 0 -A silica.dbond.0000 --skiplines 2 --offset 1], 0, [stdout], [stderr])
28AT_CHECK([fgrep -c "CONECT 10 3 2 1" $file], 0, [1
29], [ignore])
30
31AT_CLEANUP
32
33
34AT_SETUP([Molecules - TREMOLO dbond file with Undo])
35AT_XFAIL_IF([/bin/true])
36AT_KEYWORDS([molecules bond-file undo])
37
38file=silica.pov1.0000.pdb
39AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/silica.pov1.0000.pdb $file], 0)
40AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/silica.dbond.0000 .], 0)
41AT_CHECK([chmod u+w $file], 0)
42AT_CHECK([../../molecuilder -i $file -v 4 --select-molecule-by-id 0 -A silica.dbond.0000 --skiplines 2 --offset 1 --undo], 0, [stdout], [stderr])
43AT_CHECK([fgrep -c "CONECT 10 3 2 1" $file], 0, [1
44], [ignore])
45
46AT_CLEANUP
47
48
49AT_SETUP([Molecules - TREMOLO dbond file with Redo])
50AT_XFAIL_IF([/bin/true])
51AT_KEYWORDS([molecules bond-file redo])
52
53file=silica.pov1.0000.pdb
54AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/silica.pov1.0000.pdb $file], 0)
55AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/silica.dbond.0000 .], 0)
56AT_CHECK([chmod u+w $file], 0)
57AT_CHECK([../../molecuilder -i $file -v 4 --select-molecule-by-id 0 -A silica.dbond.0000 --skiplines 2 --offset 1 --undo --redo], 0, [stdout], [stderr])
58AT_CHECK([fgrep -c "CONECT 10 3 2 1" $file], 0, [1
59], [ignore])
60
61AT_CLEANUP
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