Changeset b5134a for src/Fragmentation/Summation

Timestamp:

Sep 14, 2016, 6:43:45 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

ebadb4

Parents:

409a05

git-author:

Frederik Heber <heber@…> (06/12/16 08:44:02)

git-committer:

Frederik Heber <heber@…> (09/14/16 18:43:45)

Message:

Split operations in FragmentationChargeDensity into cstor and operator().

• adapted AnalyseFragmentationResultsAction, FragmentationAutomationAction, and FragmentationLongRangeResults who use the class.

Location:

src/Fragmentation/Summation/Containers

Files:

• FragmentationChargeDensity.cpp (modified) (2 diffs)
• FragmentationChargeDensity.hpp (modified) (2 diffs)

src/Fragmentation/Summation/Containers/FragmentationChargeDensity.cpp

@@ -57 +57 @@
 
 FragmentationChargeDensity::FragmentationChargeDensity(
-    const std::map<JobId_t,MPQCData> &fragmentData,
-    const KeySetsContainer &KeySet)
+    const std::map<JobId_t,MPQCData> &fragmentData)
 {
   // create a vector of all job ids
@@ -70 +69 @@
   size_t FragmentCounter = 0;
   std::vector<bool> ValueMask(fragmentData.size(), true);
-  const std::map< JobId_t, size_t > MatrixNrLookup =
-      createMatrixNrLookup(jobids, FragmentCounter, ValueMask);
+  MatrixNrLookup = createMatrixNrLookup(jobids, FragmentCounter, ValueMask);
+}
 
+void FragmentationChargeDensity::operator()(
+  const std::map<JobId_t,MPQCData> &fragmentData,
+  const KeySetsContainer &KeySet)
+{
   /// prepare for OrthogonalSummation
 

src/Fragmentation/Summation/Containers/FragmentationChargeDensity.hpp

@@ -37 +37 @@
 struct FragmentationChargeDensity
 {
-  /** Sums up sampled charge grids contained in \a fragmentData.
+  /** Prepare the orthogonal summation.
+   *
+   * @param fragmentData MPQCData resulting from the jobs, each associated to a job
+   */
+  FragmentationChargeDensity(const std::map<JobId_t,MPQCData> &fragmentData);
+
+  /** Performs the actual orthogonal summation of the charge grids over all
+   * fragments.
    *
    * @param fragmentData MPQCData resulting from the jobs, each associated to a job
    * @param KeySet KeySets of all (non-hydrogen) atoms
    */
-  FragmentationChargeDensity(
+  void operator()(
       const std::map<JobId_t,MPQCData> &fragmentData,
       const KeySetsContainer& KeySet);
@@ -66 +73 @@
       const std::map< JobId_t, size_t > &MatrixNrLookup);
 
+  //!> lookup from job number to a consecutive index starting at 0
+  std::map< JobId_t, size_t > MatrixNrLookup;
 };