source: tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-cylinder.at@ dd6c07

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments 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_BoundInBox_CenterInBox_MoleculeActions 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 FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges 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 dd6c07 was dd6c07, checked in by Frederik Heber <heber@…>, 10 years ago

Added all new guichecks regression tests generated from createGuiChecks.sh script.

  • Property mode set to 100644
File size: 2.9 KB
Line 
1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2014 Frederik Heber
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### filling various shapes
19
20AT_SETUP([Filling - filling cylinder's volume])
21AT_KEYWORDS([filling fill-volume cylinder])
22
23file=water_cylinder.xyz
24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVolume/pre/water.xyz water.xyz], 0)
25AT_CHECK([
26 ../../molecuilder \
27 -i $file \
28 -o xyz \
29 -l water.xyz \
30 --select-all-molecules \
31 --create-shape \
32 --shape-name "cylinder" \
33 --shape-type cylinder \
34 --translation 5,5,5 \
35 --stretch 3,3,3 \
36 --select-shape-by-name "cylinder" \
37 --fill-volume \
38 --count 12], 0, [stdout], [stderr])
39AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillVolume/post/$file], 0, [ignore], [ignore])
40
41AT_CLEANUP
42
43
44AT_SETUP([Filling - filling cylinder's volume with undo])
45AT_KEYWORDS([filling fill-volume cylinder undo])
46
47file=water_cylinder.xyz
48AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVolume/pre/water.xyz water.xyz], 0)
49AT_CHECK([
50 ../../molecuilder \
51 -i $file \
52 -o xyz \
53 -l water.xyz \
54 --select-all-molecules \
55 --create-shape \
56 --shape-name "cylinder" \
57 --shape-type cylinder \
58 --translation 5,5,5 \
59 --stretch 3,3,3 \
60 --select-shape-by-name "cylinder" \
61 --fill-volume \
62 --count 12 \
63 --undo], 0, [stdout], [stderr])
64AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillVolume/post/water_undo.xyz], 0, [ignore], [ignore])
65
66AT_CLEANUP
67
68
69AT_SETUP([Filling - filling cylinder's volume with redo])
70AT_KEYWORDS([filling fill-volume cylinder undo redo])
71
72file=water_cylinder.xyz
73AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVolume/pre/water.xyz water.xyz], 0)
74AT_CHECK([
75 ../../molecuilder \
76 -i $file \
77 -o xyz \
78 -l water.xyz \
79 --select-all-molecules \
80 --create-shape \
81 --shape-name "cylinder" \
82 --shape-type cylinder \
83 --translation 5,5,5 \
84 --stretch 3,3,3 \
85 --select-shape-by-name "cylinder" \
86 --fill-volume \
87 --count 12 \
88 --undo \
89 --redo], 0, [stdout], [stderr])
90AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillVolume/post/$file], 0, [ignore], [ignore])
91
92AT_CLEANUP
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