Changeset 98a8b4 for tests/regression/Analysis/1

Timestamp:

Jun 2, 2010, 8:37:17 AM (15 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:

6ef0a4

Parents:

009607e

Message:

TESTFIX: Analysis/... no more diff of output.csv (nameing dependent)

• bin_output.csv in Analysis/1-2 were false! This was checked against version from commit 075729fddff01a99fa949f619de12b443235cd81.
• As, 62 in the bin of 0.5 is sensible, as there are 31 water molecules with 62 hydrogens, each seeing on oxygen (the one it is bound to) in 0.95 distance
• bin_output.csv are replaced by the ones generated from the above commit (not from the current one) and they perfectly match.

Signed-off-by: Frederik Heber <heber@…>

File:

• tests/regression/Analysis/1/post/bin_output.csv (modified) (1 diff)

tests/regression/Analysis/1/post/bin_output.csv

@@ -1 +1 @@
 BinStart        Count
 0       0
-0.5     0
+0.5     62
 1       0
 1.5     0
-2       14
-2.5     34
-3       28
-3.5     64
-4       42
-4.5     38
-5       42
-5.5     37
-6       62
-6.5     92
-7       79
-7.5     65
-8       42
-8.5     56
-9       49
-9.5     44
-10      50
-10.5    31
-11      17
-11.5    26
-12      12
-12.5    3
+2       24
+2.5     63
+3       57
+3.5     121
+4       77
+4.5     81
+5       82
+5.5     74
+6       127
+6.5     168
+7       154
+7.5     152
+8       94
+8.5     105
+9       97
+9.5     100
+10      98
+10.5    64
+11      40
+11.5    47
+12      24
+12.5    6
 13      2
-13.5    1
+13.5    3
 14      0
 14.5    0