source: tests/GuiChecks/Filling/SuspendInWater/testsuite-suspend-in-water.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: 5.2 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### suspend in water with certain density
19
20AT_SETUP([Filling - suspend in water fails with rho=1])
21AT_KEYWORDS([filling suspend-in-water])
22
23file=test.conf
24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
25AT_CHECK([chmod u+w $file], 0)
26AT_CHECK([../../molecuilder --dry-run -i $file -I -v 3 --select-molecule-by-id 0 -u --density 1. --no-dry-run --store-session session-suspend-in-water.py --session-type python], 0, [stdout], [stderr])
27AT_CHECK([grep -v "Command.*DryRun" session-suspend-in-water.py >session-suspend-in-water_new.py], 0, [ignore], [ignore])
28AT_CHECK([../../molecuilderguitest session-suspend-in-water_new.py], 5, [stdout], [stderr])
29
30AT_CLEANUP
31
32AT_SETUP([Filling - suspend in water fails with just one molecule])
33AT_KEYWORDS([filling suspend-in-water])
34
35file=single_molecule.conf
36AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/$file $file], 0)
37AT_CHECK([chmod u+w $file], 0)
38AT_CHECK([../../molecuilder --dry-run -i $file -I -v 3 --select-molecule-by-id 0 -u --density 1. --no-dry-run --store-session session-suspend-in-water.py --session-type python], 0, [stdout], [stderr])
39AT_CHECK([grep -v "Command.*DryRun" session-suspend-in-water.py >session-suspend-in-water_new.py], 0, [ignore], [ignore])
40AT_CHECK([../../molecuilderguitest session-suspend-in-water_new.py], 5, [stdout], [stderr])
41
42AT_CLEANUP
43
44# rho must be on same side of 1 as the present density
45AT_SETUP([Filling - suspend in water fails with wrong rho])
46AT_KEYWORDS([filling suspend-in-water])
47
48file=test.conf
49AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/$file $file], 0)
50AT_CHECK([chmod u+w $file], 0)
51AT_CHECK([../../molecuilder --dry-run -i $file -I -v 3 --select-molecule-by-id 0 -u --density .5 --no-dry-run --store-session session-suspend-in-water.py --session-type python], 0, [stdout], [stderr])
52AT_CHECK([grep -v "Command.*DryRun" session-suspend-in-water.py >session-suspend-in-water_new.py], 0, [ignore], [ignore])
53AT_CHECK([../../molecuilderguitest session-suspend-in-water_new.py], 5, [stdout], [stderr])
54
55AT_CLEANUP
56
57AT_SETUP([Filling - suspend in water])
58AT_XFAIL_IF([/bin/true])
59AT_KEYWORDS([filling suspend-in-water])
60
61file=test.conf
62AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/$file $file], 0)
63AT_CHECK([chmod u+w $file], 0)
64AT_CHECK([../../molecuilder --dry-run -i $file -I -v 3 --select-molecule-by-id 0 -u --density 2. --no-dry-run --store-session session-suspend-in-water.py --session-type python], 0, [stdout], [stderr])
65AT_CHECK([grep -v "Command.*DryRun" session-suspend-in-water.py >session-suspend-in-water_new.py], 0, [ignore], [ignore])
66AT_CHECK([../../molecuilderguitest session-suspend-in-water_new.py], 5, [stdout], [stderr])
67AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
68
69AT_CLEANUP
70
71AT_SETUP([Filling - suspend in water with Undo])
72AT_XFAIL_IF([/bin/true])
73AT_KEYWORDS([filling suspend-in-water undo])
74
75file=test.conf
76AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
77AT_CHECK([chmod u+w $file], 0)
78AT_CHECK([../../molecuilder --dry-run -i $file -I -v 3 --select-molecule-by-id 0 -u --density 2. --undo --no-dry-run --store-session session-suspend-in-water.py --session-type python], 0, [stdout], [stderr])
79AT_CHECK([grep -v "Command.*DryRun" session-suspend-in-water.py >session-suspend-in-water_new.py], 0, [ignore], [ignore])
80AT_CHECK([../../molecuilderguitest session-suspend-in-water_new.py], 0, [stdout], [stderr])
81AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
82
83AT_CLEANUP
84
85
86AT_SETUP([Filling - suspend in water with Redo])
87AT_XFAIL_IF([/bin/true])
88AT_KEYWORDS([filling suspend-in-water redo])
89
90file=test.conf
91AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
92AT_CHECK([chmod u+w $file], 0)
93AT_CHECK([../../molecuilder --dry-run -i $file -I -v 3 --select-molecule-by-id 0 -u --density 2. --undo --redo --no-dry-run --store-session session-suspend-in-water.py --session-type python], 0, [stdout], [stderr])
94AT_CHECK([grep -v "Command.*DryRun" session-suspend-in-water.py >session-suspend-in-water_new.py], 0, [ignore], [ignore])
95AT_CHECK([../../molecuilderguitest session-suspend-in-water_new.py], 0, [stdout], [stderr])
96AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
97
98AT_CLEANUP
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