Changeset 47cee7 for src/Fragmentation/Summation

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.

Location:

src/Fragmentation/Summation

Files:

• HeaderPrinter.hpp (modified) (2 diffs)
• Makefile.am (modified) (1 diff)
• ValuePrinter.hpp (modified) (1 diff)
• writeIndexedTable.hpp (added)
• writeTable.hpp (modified) (2 diffs)

src/Fragmentation/Summation/HeaderPrinter.hpp

@@ -31 +31 @@
  */
 struct HeaderPrinter {
-  HeaderPrinter(const std::string &init) :
-    header(init)
+  HeaderPrinter(const std::string _suffix = std::string("")) :
+    header(""),
+    suffix(_suffix)
   {}
 
   template <typename MapKey>
   void operator()(MapKey &) {
-    header += std::string("\t") + printKeyNames::printName<MapKey>();
+    header += std::string("\t") + printKeyNames::printName<MapKey>() + suffix;
   }
 
@@ -46 +47 @@
 private:
   std::string header;
+  std::string suffix;
 };
 

src/Fragmentation/Summation/Makefile.am

@@ -27 +27 @@
         Fragmentation/Summation/SumUpPerLevel.hpp \
         Fragmentation/Summation/ValuePrinter.hpp \
+        Fragmentation/Summation/writeIndexedTable.hpp \
         Fragmentation/Summation/writeTable.hpp \
         Fragmentation/Summation/ZeroInstance.hpp

src/Fragmentation/Summation/ValuePrinter.hpp

@@ -31 +31 @@
 template <typename MapType, int numprecision=5>
 struct ValuePrinter {
-  ValuePrinter(const MapType &_instance, const size_t level) :
+  ValuePrinter(const MapType &_instance) :
     instance(_instance),
-    value(toString(level))
+    value("")
   {}
 

src/Fragmentation/Summation/writeTable.hpp

@@ -38 +38 @@
 
     /// create header line for energy
-    HeaderPrinter header("level");
+    resultstream << "level";
+    HeaderPrinter header;
     boost::mpl::for_each<VectorType>(boost::ref(header));
     resultstream << header.get() << std::endl;
@@ -47 +48 @@
           "writeTable<M,V>() - results has insufficient size.");
       for (size_t level = StartLevel; level <= MaxLevel; ++level) {
-        ValuePrinter<MapType, numprecision> values(results[level-1], level);
+        resultstream << level;
+        ValuePrinter<MapType, numprecision> values(results[level-1]);
         boost::mpl::for_each<VectorType>(boost::ref(values));
         resultstream << values.get() << std::endl;