source: tests/regression/Options/Session/testsuite-options-store-session-python.at@ f73e06

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 Candidate_v1.7.0 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 f73e06 was 0d4168, checked in by Frederik Heber <heber@…>, 11 years ago

Allow setting of invalid values in Value class, Action::performCall() catches ParameterExceptions.

Value changes:

  • Values are now checked with get().
  • having the Actions fill their parameters on instantiation may lead to invalid values because actions that, e.g. add an atom and thereby make a so far invalid atomic id now valid, still have to get executed.
  • hence, we allow setting of invalid values. Validity is check/enforced on get(), i.e. when the Action is actually performed and not before. This is also the very moment where the parameters are first required to be valid.
  • Parameter::clone() and copy cstor must not use get() as invalid values are there still allowed.
  • TESTFIX: Value behavior changed.
  • TESTFIX: regression test add atom outside boundary is working again.
  • TESTFIX: regression tests load/store-session would be skipped as loading non-present file fails now. We use --help --actionname instead.

Action changes:

  • are turned into Action::failure.
  • ActionQueue calling an Action wrapped in try/catch-block for ActionFailure.
  • removed try/catch in doUI().
  • as exception (will) occur in ActionQueue's queue_thread, we need to catch it there. As the only thing we do is set the exit flag of the World. We can do this in ActionQueue as well.
  • Property mode set to 100644
File size: 2.3 KB
RevLine 
[bad589]1#
2# MoleCuilder - creates and alters molecular systems
[893426]3# Copyright (C) 2013 Frederik Heber
[bad589]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### store session
19
[893426]20AT_SETUP([Standard Options - store session as Python])
[0d4168]21AT_KEYWORDS([options python store-session])
22AT_TESTED([python diff grep])
23AT_SKIP_IF([../../molecuilder --help --actionname load-session; if test $? -eq 5; then /bin/true; else /bin/false; fi])
[bad589]24
25# check that session is stored and can be executed when correctly prefixed
[893426]26file=test.py
27AT_CHECK([../../molecuilder --verbose 2 --version --store-session $file --session-type "python"], 0, [ignore], [ignore])
[bad589]28AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Options/Session/post/$file], 0, [ignore], [ignore])
[893426]29AT_CHECK([../../runpython ./$file], 0, [ignore], [ignore])
[bad589]30
31AT_CLEANUP
[9928395]32
33AT_SETUP([Standard Options - store complex session as Python])
[0d4168]34AT_KEYWORDS([options python store-session])
35AT_TESTED([python diff grep])
36AT_SKIP_IF([../../molecuilder --help --actionname load-session; if test $? -eq 5; then /bin/true; else /bin/false; fi])
[9928395]37
38# check that session is stored and can be executed when correctly prefixed
39file=complextest.py
40AT_CHECK([../../molecuilder --verbose 2 --set-output "mpqc" "tremolo" --set-random-number-distribution "uniform_int" --random-number-distribution-parameters "p=1;" --change-box "20,0,20,0,0,20" --add-atom 1 --domain-position "1,1,1" --select-atom-by-id 0 0 -I --select-atoms-molecules --fill-regular-grid --DoRotate 0 --mesh-offset ".5,.5,.5" --mesh-size 3 3 3 --version --store-session $file --session-type "python"], 0, [ignore], [ignore])
41AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Options/Session/post/$file], 0, [ignore], [ignore])
42AT_CHECK([../../runpython ./$file], 0, [ignore], [ignore])
43
44AT_CLEANUP
45
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