Changeset 870b4b

Timestamp:

Nov 2, 2011, 1:28:20 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:

c3a70d

Parents:

e65878

git-author:

Frederik Heber <heber@…> (10/13/11 19:50:52)

git-committer:

Frederik Heber <heber@…> (11/02/11 01:28:20)

Message:

Added rejected molecule counting to DipoleAngularCorrelation().

File:

• src/Analysis/analysis_correlation.cpp (modified) (3 diffs)

src/Analysis/analysis_correlation.cpp

@@ -177 +177 @@
   World::getInstance().clearMoleculeSelection();
   World::getInstance().selectAllMolecules(MoleculeByFormula(DipoleFormula));
-  World::getInstance().clearAtomSelection();
-  World::getInstance().selectAllAtoms(AtomsByMoleculeSelection());
   std::vector<molecule *> molecules = World::getInstance().getSelectedMolecules();
-  LOG(1,"STATUS: Gathering " << molecules.size() << " molecules for time step " << timestep << ".");
+  LOG(1,"INFO: There are " << molecules.size() << " molecules for time step " << timestep << ".");
 
   // calculate dipoles for each
-  LOG(1,"STATUS: Calculating dipoles for time step " << timestep << " ...");
+  LOG(0,"STATUS: Calculating dipoles for time step " << timestep << " ...");
   size_t i=0;
+  size_t Counter_rejections = 0;
   BOOST_FOREACH(molecule *_mol, molecules) {
     const Vector Dipole = getDipole(_mol->begin(), _mol->end());
@@ -197 +196 @@
     if (iter != _mol->end()) {
       ELOG(2, "Skipping molecule " << _mol->getName() << " as not all atoms have a valid zeroVector.");
+      ++Counter_rejections;
       continue;
     } else
@@ -215 +215 @@
     ++i;
   }
-  LOG(1,"STATUS: Done with calculating dipoles.");
+  ASSERT(Counter_rejections <= molecules.size(),
+      "DipoleAngularCorrelation() - more rejections ("+toString(Counter_rejections)
+      +") than there are molecules ("+toString(molecules.size())+").");
+  LOG(1,"INFO: " << Counter_rejections << " molecules have been rejected in time step " << timestep << ".");
+
+  LOG(0,"STATUS: Done with calculating dipoles.");
 
   if (DoTimeReset == DoResetTime) {