Changeset 20b3df

Timestamp:

Nov 16, 2012, 2:13:46 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:

c42a43

Parents:

beb16e

git-author:

Frederik Heber <heber@…> (08/03/12 09:32:19)

git-committer:

Frederik Heber <heber@…> (11/16/12 14:13:46)

Message:

Added HeaderPrinter with templated operator() for mpl::for_each to print header for tables.

• this is preparatory to write the summed up results to file.

Location:

src

Files:

• Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (3 diffs)
• Fragmentation/Summation/HeaderPrinter.hpp (added)
• Fragmentation/Summation/Makefile.am (modified) (1 diff)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -57 +57 @@
 #include "Fragmentation/Summation/AllLevelOrthogonalSummator.hpp"
 #include "Fragmentation/Summation/AllLevelSummator.hpp"
+#include "Fragmentation/Summation/HeaderPrinter.hpp"
 #include "Graph/DepthFirstSearchAnalysis.hpp"
 #include "Helpers/defs.hpp"
@@ -182 +183 @@
       "ConvertFragmentResultToMPQCData() - the number of extracted data differs from the number of results.");
 }
+
 
 /** Print MPQCData from received results.
@@ -421 +423 @@
     boost::mpl::for_each<MPQCDataGridVector_t>(boost::ref(gridSummer));
     boost::mpl::for_each<MPQCDataTimeVector_t>(boost::ref(timeSummer));
+
+    // create header line
+    HeaderPrinter header("level");
+    boost::mpl::for_each<MPQCDataEnergyVector_t>(boost::ref(header));
+    LOG(1, "INFO: header is: " << header.get() << ".");
   }
 

src/Fragmentation/Summation/Makefile.am

@@ -10 +10 @@
         Fragmentation/Summation/AllLevelOrthogonalSummator.hpp \
         Fragmentation/Summation/AllLevelSummator.hpp \
+        Fragmentation/Summation/HeaderPrinter.hpp \
         Fragmentation/Summation/IndexSet.hpp \
         Fragmentation/Summation/IndexSetContainer.hpp \