Changeset c8d13f5 for src/Fragmentation/Summation/writeIndexedTable.hpp

Timestamp:

Oct 17, 2013, 7:24:25 AM (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, Candidate_v1.7.0, 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:

16893f

Parents:

47cee7

git-author:

Frederik Heber <heber@…> (09/28/13 09:35:15)

git-committer:

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

Message:

Summed up results are now handed-over to FragmentationResultContainer by AnalyseFragmentationResultsAction.

• we do not use fusion::maps here but write out real maps with IndexSet::ptr to MPQCData (but we fill in only energy_t.total so far).
• TESTFIX: index was not written and tab/newline-hiccup in .._IndexedEnergy.dat

File:

• src/Fragmentation/Summation/writeIndexedTable.hpp (modified) (2 diffs)

src/Fragmentation/Summation/writeIndexedTable.hpp

@@ -42 +42 @@
 
     /// create header line for energy
-    resultstream << "level\tkeyset";
+    resultstream << "index\tlevel\tkeyset";
     {
       HeaderPrinter header("_value");
       boost::mpl::for_each<VectorType>(boost::ref(header));
-      resultstream << header.get() << std::endl;
+      resultstream << header.get();
     }
     {
       HeaderPrinter header("_contribution");
       boost::mpl::for_each<VectorType>(boost::ref(header));
-      resultstream << header.get() << std::endl;
+      resultstream << header.get();
     }
+    resultstream << std::endl;
 
     /// print values per line
@@ -58 +59 @@
       ASSERT( results.size() >= (MaxLevel-StartLevel),
           "writeIndexedTable<M,V>() - results has insufficient size.");
+      size_t index = 0;
       for (typename maptype_t::const_iterator resultiter = results.begin();
-          resultiter != results.end(); ++resultiter) {
-        resultstream << resultiter->first->size() << "\t" << "{";
+          resultiter != results.end(); ++resultiter, ++index) {
+        resultstream << index << "\t" << resultiter->first->size() << "\t" << "{";
         for (IndexSet::const_iterator keyiter = resultiter->first->begin();
             keyiter != resultiter->first->end(); ++keyiter)