Changeset c1a9d6 for tests

Timestamp:

Feb 22, 2012, 11:29:05 AM (13 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:

b49c5d

Parents:

8fc1a6

git-author:

Frederik Heber <heber@…> (01/13/12 12:39:04)

git-committer:

Frederik Heber <heber@…> (02/22/12 11:29:05)

Message:

Rewrote PairCorrelation() to make use of new LinkedCell construct.

• removed PeriodicPairCorrelation() as this case is now contained.
• TESTFIX: Modified regression test Analysis/PairCorrelation-RangeTest because with new LinkedCell the given range can now actually be heeded.

Location:

tests/regression/Analysis/PairCorrelation-RangeTest/post

Files:

• bin_output-10.csv (modified) (2 diffs)
• bin_output-20.csv (modified) (1 diff)
• bin_output-5.csv (modified) (1 diff)

tests/regression/Analysis/PairCorrelation-RangeTest/post/bin_output-10.csv

@@ -1 +1 @@
 BinStart        BinCenter       BinEnd  Count
-0.5     1.25    2       62
-2       2.25    2.5     24
-2.5     2.75    3       63
-3       3.25    3.5     57
-3.5     3.75    4       121
-4       4.25    4.5     77
-4.5     4.75    5       81
 5       5.25    5.5     82
 5.5     5.75    6       74
@@ -17 +10 @@
 9       9.25    9.5     97
 9.5     9.75    10      100
-10      10.25   10.5    98
-10.5    10.75   11      64
-11      11.25   11.5    40
-11.5    11.75   12      47
-12      12.25   12.5    24
-12.5    12.75   13      6
-13      13.25   13.5    2
-13.5    0       0       3
+10      0       0       0

tests/regression/Analysis/PairCorrelation-RangeTest/post/bin_output-20.csv

@@ -1 +1 @@
 BinStart        BinCenter       BinEnd  Count
-0.5     1.25    2       62
-2       2.25    2.5     24
-2.5     2.75    3       63
-3       3.25    3.5     57
-3.5     3.75    4       121
-4       4.25    4.5     77
-4.5     4.75    5       81
-5       5.25    5.5     82
-5.5     5.75    6       74
-6       6.25    6.5     127
-6.5     6.75    7       168
-7       7.25    7.5     154
-7.5     7.75    8       152
-8       8.25    8.5     94
-8.5     8.75    9       105
-9       9.25    9.5     97
-9.5     9.75    10      100
 10      10.25   10.5    98
 10.5    10.75   11      64

tests/regression/Analysis/PairCorrelation-RangeTest/post/bin_output-5.csv

@@ -10 +10 @@
 4       4.25    4.5     77
 4.5     4.75    5       81
-5       5.25    5.5     82
-5.5     5.75    6       74
-6       6.25    6.5     127
-6.5     6.75    7       168
-7       7.25    7.5     154
-7.5     7.75    8       152
-8       8.25    8.5     94
-8.5     8.75    9       105
-9       9.25    9.5     97
-9.5     9.75    10      100
-10      10.25   10.5    98
-10.5    10.75   11      64
-11      11.25   11.5    40
-11.5    11.75   12      47
-12      12.25   12.5    24
-12.5    12.75   13      6
-13      13.25   13.5    2
-13.5    0       0       3
+5       0       0       0