Changeset 99b87a for src/Analysis

Timestamp:

Oct 31, 2011, 11:48:45 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:

72105a

Parents:

a860a1

git-author:

Frederik Heber <heber@…> (05/11/11 09:57:47)

git-committer:

Frederik Heber <heber@…> (10/31/11 11:48:45)

Message:

DipoleAngularCorrelation() can be told not to reset time to old value.

• this should save some unnecessary re-creation of bond structure when the method is used by AnalysisDipoleAngularCorrelationAction::performCall().
• new enum ResetWorldTime in analysis_correlation.hpp to make reset statement in call verbose.

Location:

src/Analysis

Files:

• analysis_correlation.cpp (modified) (4 diffs)
• analysis_correlation.hpp (modified) (2 diffs)

src/Analysis/analysis_correlation.cpp

@@ -152 +152 @@
  * \param ZeroVector map with Zero orientation vector for each atom in \a atoms.
  *   Is filled from initial time step if size of map does not match size of \a atoms.
+ * \param DontResetTime don't reset time to old value (triggers re-creation of bond system)
  * \return Map of doubles with values the pair of the two atoms.
  */
@@ -157 +158 @@
     std::vector<atom *> &atoms,
     const size_t timestep,
-    std::map<atomId_t, Vector> &ZeroVector
+    std::map<atomId_t, Vector> &ZeroVector,
+    const enum ResetWorldTime DoTimeReset
     )
 {
@@ -169 +171 @@
   }
 
-  // store original time step
-  const unsigned int oldtime = WorldTime::getTime();
+  unsigned int oldtime = 0;
+  if (DoTimeReset == DoResetTime) {
+    // store original time step
+    oldtime = WorldTime::getTime();
+  }
 
   // set time step
@@ -205 +210 @@
     ++i;
   }
-
-  // re-set to original time step again
-  World::getInstance().setTime(oldtime);
-  LOG(0,"STATUS: Done.");
+  LOG(0,"STATUS: Done with calculating dipoles.");
+
+  if (DoTimeReset == DoResetTime) {
+    // re-set to original time step again
+    World::getInstance().setTime(oldtime);
+  }
 
   // and return results

src/Analysis/analysis_correlation.hpp

@@ -53 +53 @@
 typedef map<double, int> BinPairMap;
 
+enum ResetWorldTime {
+  DontResetTime,
+  DoResetTime
+};
+
 /********************************************** declarations *******************************/
 
@@ -58 +63 @@
 std::map<atomId_t, Vector> CalculateZeroAngularDipole(std::vector<atom *> &atoms);
 
-DipoleAngularCorrelationMap *DipoleAngularCorrelation(std::vector<atom *> &atoms, const size_t timestep, std::map<atomId_t, Vector> &ZeroVector);
+DipoleAngularCorrelationMap *DipoleAngularCorrelation(std::vector<atom *> &atoms, const size_t timestep, std::map<atomId_t, Vector> &ZeroVector, const enum ResetWorldTime DoTimeReset = DontResetTime);
 DipoleCorrelationMap *DipoleCorrelation(std::vector<molecule *> &molecules);
 PairCorrelationMap *PairCorrelation(std::vector<molecule *> &molecules, const std::vector<const element *> &elements);