Changeset d7cad1 for tests/regression/Selection/Molecules/MoleculeById/post

Timestamp:

Jan 11, 2015, 4:42:43 PM (10 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:

596cfa

Parents:

b6d92e

git-author:

Frederik Heber <heber@…> (12/12/14 08:28:30)

git-committer:

Frederik Heber <heber@…> (01/11/15 16:42:43)

Message:

Extended selection action for Molecule ids to multiple ids.

Location:

tests/regression/Selection/Molecules/MoleculeById/post

Files:

• id2_4_missing.xyz (moved) (moved from tests/regression/Selection/Molecules/MoleculeById/post/id4_missing.xyz ) (2 diffs)
• water_id2_4.xyz (moved) (moved from tests/regression/Selection/Molecules/MoleculeById/post/water_id4.xyz ) (1 diff)

tests/regression/Selection/Molecules/MoleculeById/post/id2_4_missing.xyz

@@ -1 @@
-1026
+1023
         Created by molecuilder for select-molecule-by-id test
 O       0       0       0.504284
@@ -7 +7 @@
 H       0.758602        0       3.86571
 H       0.758602        0       2.85714
-O       0       0       6.21857
-H       0.758602        0       6.72285
-H       0.758602        0       5.71429
 O       0       0       9.07571
 H       0.758602        0       9.58

tests/regression/Selection/Molecules/MoleculeById/post/water_id2_4.xyz

@@ -1 @@
-3
+6
         Created by molecuilder for select-molecule-by-id test
+O       0       0       6.21857
+H       0.758602        0       6.72285
+H       0.758602        0       5.71429
 O       0       0       11.9329
 H       0.758602        0       12.4371