Changeset e9bdef for src/Analysis

Timestamp:

Mar 17, 2013, 6:27:37 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:

105b72

Parents:

8c9049

git-author:

Frederik Heber <heber@…> (02/24/13 19:09:59)

git-committer:

Frederik Heber <heber@…> (03/17/13 18:27:37)

Message:

TESTFIX: Analysis' DipoleAngularCorrelation() and BinData() suffered numerical instabilities.

• cut precision down to 6 digits which also matches with output precision.
• TESTFIX: As we use floor() to round, the least digit changed in some cases, i.e. a change within 1e-6. Corrected in regression tests Analysis/ DipoleAngularCorrelation.
• TESTFIX: same with AnalysisPairCorrelationUnitTest.

Location:

src/Analysis

Files:

• analysis_correlation.cpp (modified) (1 diff)
• analysis_correlation.hpp (modified) (1 diff)
• unittests/AnalysisPairCorrelationUnitTest.cpp (modified) (1 diff)

src/Analysis/analysis_correlation.cpp

@@ -232 +232 @@
     else
       LOG(2, "INFO: Both vectors (almost) coincide, numerically unstable, angle set to zero.");
+    // we print six digits, hence round up to six digit precision
+    const double precision = 1e-6;
+    angle = precision*floor(angle/precision);
     LOG(1,"INFO: Resulting relative angle for molecule " << _mol->getName()
         << " is " << angle << ".");

src/Analysis/analysis_correlation.hpp

@@ -153 +153 @@
     end = BinEnd;
   }
+  // limit precision of start and end bin to 6 digits
+  const double precision = 1e-6/BinWidth;
+  end = precision*floor(end/precision);
+  start = precision*floor(start/precision);
   for (int runner = 0; runner <= ceil((end-start)/BinWidth); runner++)
     outmap->insert( pair<double, int> ((double)runner*BinWidth+start, 0) );

src/Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp

@@ -137 +137 @@
   //OutputCorrelation ( binmap );
   tester = binmap->begin();
-  CPPUNIT_ASSERT_EQUAL( sqrt(2.), tester->first );
+  // output precision of map is 6 digits
+  CPPUNIT_ASSERT( fabs(sqrt(2.)-tester->first) < 1e-5);
   CPPUNIT_ASSERT_EQUAL( 6, tester->second );
 };