Changeset 5c867e for src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

Timestamp:

Apr 15, 2013, 6:13:36 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:

eb32b6

Parents:

e95c8b

git-author:

Frederik Heber <heber@…> (03/08/13 22:57:11)

git-committer:

Frederik Heber <heber@…> (04/15/13 18:13:36)

Message:

Added new SetValue Eigenvalues to just add up the set of eigenvalues.

• added to MPQCDataMap and to AnalyseFragmentationResultsAction.
• added conversion to DataConverter.
• On adding, we simply add the eigenvalue to the set if not present. On subtraction, if already exists, it is removed.

File:

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

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -66 +66 @@
 #include "Fragmentation/Homology/HomologyGraph.hpp"
 #include "Fragmentation/KeySetsContainer.hpp"
+#include "Fragmentation/Summation/SetValues/Eigenvalues.hpp"
 #include "Fragmentation/Summation/SetValues/Fragment.hpp"
 #include "Fragmentation/Summation/SetValues/Histogram.hpp"
@@ -104 +105 @@
   // print tables (without eigenvalues, they go extra)
   {
-    typedef boost::mpl::remove<MPQCDataEnergyVector_t, MPQCDataFused::energy_eigenvalues>::type
+    typedef boost::mpl::remove<
+          boost::mpl::remove<MPQCDataEnergyVector_t, MPQCDataFused::energy_eigenvalues>::type,
+        MPQCDataFused::energy_eigenhistogram>::type
       MPQCDataEnergyVector_noeigenvalues_t;
     const std::string energyresult =
@@ -113 +116 @@
     filename += FRAGMENTPREFIX + std::string("_Energy.dat");
     writeToFile(filename, energyresult);
+  }
+
+  {
+    typedef boost::mpl::list<
+        MPQCDataFused::energy_eigenvalues
+    > MPQCDataEigenvalues_t;
+    const std::string eigenvalueresult =
+        writeTable<MPQCDataEnergyMap_t, MPQCDataEigenvalues_t >()(
+            results.Result_Energy_fused, results.getMaxLevel());
+    LOG(0, "Eigenvalue table is \n" << eigenvalueresult);
+    std::string filename;
+    filename += FRAGMENTPREFIX + std::string("_Eigenvalues.dat");
+    writeToFile(filename, eigenvalueresult);
+  }
+
+  {
+    typedef boost::mpl::list<
+        MPQCDataFused::energy_eigenhistogram
+    > MPQCDataEigenhistogram_t;
+    const std::string eigenhistogramresult =
+        writeTable<MPQCDataEnergyMap_t, MPQCDataEigenhistogram_t >()(
+            results.Result_Energy_fused, results.getMaxLevel());
+    LOG(0, "Eigenhistogram table is \n" << eigenhistogramresult);
+    std::string filename;
+    filename += FRAGMENTPREFIX + std::string("_Eigenhistogram.dat");
+    writeToFile(filename, eigenhistogramresult);
   }