Changeset 965e2f for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

Timestamp:

Nov 8, 2012, 1:13:53 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:

619a0e

Parents:

e561ff

git-author:

Frederik Heber <heber@…> (07/27/12 15:51:36)

git-committer:

Frederik Heber <heber@…> (11/08/12 13:13:53)

Message:

Added OrthogonalSummation of eigenvalues as Histogram to FragmentationAutomationAction.

• this requires four operator implementations from the class to sum and we have noted down these requirements in OrthogonalSummation class info.

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (3 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -51 +51 @@
 #include "Fragmentation/ForceMatrix.hpp"
 #include "Fragmentation/Fragmentation.hpp"
+#include "Fragmentation/Histogram/Histogram.hpp"
 #include "Fragmentation/HydrogenSaturation_enum.hpp"
 #include "Fragmentation/KeySet.hpp"
@@ -277 +278 @@
 
   // associate each index set with its value (do not use the full set, that is also contained!)
+  const IndexSetContainer::Container_t &_container = container->getContainer();
   {
-    const IndexSetContainer::Container_t &_container = container->getContainer();
     OrthogonalSummation<double>::InputSets_t indices(_container.begin(), _container.end()-1);
     OrthogonalSummation<double>::InputValues_t values(_container.size()-1, 0.);
@@ -292 +293 @@
     const double energyresult = OS();
     LOG(0, "STATUS: Resulting energy is " << energyresult << ".");
+  }
+  {
+    OrthogonalSummation<Histogram>::InputSets_t indices(_container.begin(), _container.end()-1);
+    OrthogonalSummation<Histogram>::InputValues_t values(_container.size()-1);
+    std::vector<MPQCData>::const_iterator dataiter = fragmentData.begin();
+    std::vector<FragmentResult::ptr>::const_iterator resultiter = results.begin();
+    for (; dataiter != fragmentData.end(); ++dataiter, ++resultiter) {
+      const MPQCData &extractedData = *dataiter;
+      values[ MatrixNrLookup[(*resultiter)->getId()] ] = Histogram(extractedData.energies.eigenvalues, 0., 0.1);
+    }
+
+    // create the summation functor and evaluate
+    OrthogonalSummation<Histogram> OS(indices, values, subsetmap);
+    const Histogram eigenvaluegram = OS();
+    LOG(0, "STATUS: Resulting histogram is " << eigenvaluegram << ".");
   }