Changeset 73a5f7 for tests

Timestamp:

Sep 9, 2016, 5:10:10 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

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, 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_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, 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, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

d20335

Parents:

ce0f63

git-author:

Frederik Heber <heber@…> (09/04/16 14:26:38)

git-committer:

Frederik Heber <heber@…> (09/09/16 17:10:10)

Message:

Added parsing and saving of fragment results container state.

• TEST: Added regression test on saving and parsing results, including undo and redo tests.
• DOCU: Both actions are fully documented.

Location:

tests

Files:

• Python/AllActions/options.dat (modified) (2 diffs)
• regression/Fragmentation/ParseSaveFragmentResults/post/results_empty.dat (added)
• regression/Fragmentation/ParseSaveFragmentResults/pre/create_results_dat.py (added)
• regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat (added)
• regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at (added)
• regression/Fragmentation/testsuite-fragmentation.at (modified) (2 diffs)
• regression/Makefile.am (modified) (1 diff)

tests/Python/AllActions/options.dat

@@ -129 +129 @@
 output-types    "xyz mpqc"
 parse-atom-fragments    "atomfragments.dat"
+parse-fragment-results  "results.dat"
 parse-homologies        "homology.dat"
 parse-particle-parameters       "water.particles"
@@ -170 +171 @@
 save-bonds      "test.bond"
 save-atom-fragments     "atomfragments.dat"
+save-fragment-results   "results.dat"
 save-homologies "homology.dat"
 save-particle-parameters        "water.particles"

tests/regression/Fragmentation/testsuite-fragmentation.at

@@ -2 +2 @@
 #    MoleCuilder - creates and alters molecular systems
 #    Copyright (C) 2008-2012 University of Bonn
-#    Copyright (C) 2013 Frederik Heber
+#    Copyright (C) 2013-2016 Frederik Heber
 #
 #    This program is free software: you can redistribute it and/or modify
@@ -33 +33 @@
 # check automation
 m4_include([Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at])
+
+# parse/save state of FragmentationResultsContainer
+m4_include([Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at])

tests/regression/Makefile.am

@@ -91 +91 @@
         $(srcdir)/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at \
         $(srcdir)/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at \
+        $(srcdir)/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at \
         $(srcdir)/Fragmentation/StoreSaturatedFragment/testsuite-fragmentation-store-saturated-fragment.at \
         $(srcdir)/Graph/testsuite-graph.at \