Changeset 3a51bd for tests


Ignore:
Timestamp:
Oct 26, 2012, 1:11:18 PM (12 years ago)
Author:
Frederik Heber <heber@…>
Branches:
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
Children:
f7c7cf
Parents:
15621c
git-author:
Frederik Heber <heber@…> (09/26/12 12:42:27)
git-committer:
Frederik Heber <heber@…> (10/26/12 13:11:18)
Message:

Added new StretchBondAction to stretch the bond within a molecule.

  • also added regression test with undo and redo on this.
Location:
tests
Files:
3 added
3 edited

Legend:

Unmodified
Added
Removed

  • tests/Python/AllActions/options.dat

    r15621c r3a51bd  
    181181skiplines       "2"
    182182start-step      "0"
     183stretch-bond    "1.5"
    183184suspend-in-water        "1.0"
    184185tesselation-radius      "5."

  • tests/regression/Makefile.am

    r15621c r3a51bd  
    8383        $(srcdir)/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at \
    8484        $(srcdir)/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at \
     85        $(srcdir)/Molecules/StretchBond/testsuite-molecules-stretch-bond.at \
    8586        $(srcdir)/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at \
    8687        $(srcdir)/Molecules/Translation/testsuite-molecules-translation.at \

  • tests/regression/Molecules/testsuite-molecules.at

    r15621c r3a51bd  
    7676# Rotate around self
    7777m4_include([Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at])
     78
     79# stretch one of its bond
     80m4_include([Molecules/StretchBond/testsuite-molecules-stretch-bond.at])
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