Changeset 47cee7 for src/Actions

Timestamp:

Oct 17, 2013, 7:24:25 AM (11 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:

c8d13f5

Parents:

f58e56

git-author:

Frederik Heber <heber@…> (09/28/13 09:07:50)

git-committer:

Frederik Heber <heber@…> (10/17/13 07:24:25)

Message:

Writing out energy file with value and contribution per index set

• placed in printReceivedShortResultsPerIndex().
• added writeIndexedTable which writes per indexset not per level.
• HeaderPrinter is not initialized with some string anymore.
• ValuePrinter does not write the level anymore.
• these are now done in write(Indexed)Table.
• TESTFIX: Added BondFragment_IndexedEnergy.dat diff to regression tests.

File:

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

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -76 +76 @@
 #include "Fragmentation/Summation/SetValues/IndexedVectors.hpp"
 #include "Fragmentation/Summation/IndexSetContainer.hpp"
+#include "Fragmentation/Summation/writeIndexedTable.hpp"
 #include "Fragmentation/Summation/writeTable.hpp"
 #ifdef HAVE_VMG
@@ -119 +120 @@
   std::string filename;
   filename += FRAGMENTPREFIX + std::string("_CycleEnergy.dat");
+  writeToFile(filename, energyresult);
+}
+
+/** Print (short range) energy, forces, and timings from received results per index set.
+ *
+ * @param results summed up results container
+ */
+void printReceivedShortResultsPerIndex(
+    const FragmentationShortRangeResults &results)
+{
+  // print tables  per keyset(without eigenvalues, they go extra)
+  typedef boost::mpl::remove<
+        boost::mpl::remove<MPQCDataEnergyVector_t, MPQCDataFused::energy_eigenvalues>::type,
+      MPQCDataFused::energy_eigenhistogram>::type
+    MPQCDataEnergyVector_noeigenvalues_t;
+  const std::string energyresult =
+      writeIndexedTable<MPQCDataEnergyMap_t, MPQCDataEnergyVector_noeigenvalues_t >()(
+          results.Result_perIndexSet_Energy, results.getMaxLevel());
+  LOG(2, "DEBUG: Indexed Energy table is \n" << energyresult);
+  std::string filename;
+  filename += FRAGMENTPREFIX + std::string("_IndexedEnergy.dat");
   writeToFile(filename, energyresult);
 }
@@ -512 +534 @@
   shortrangeresults(shortrangedata);
   printReceivedShortResults(shortrangeresults);
+  printReceivedShortResultsPerIndex(shortrangeresults);
 
   /// now do we need to calculate the cycle contribution