Changeset 27afbf

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:

fb881a

Parents:

c42a43

git-author:

Frederik Heber <heber@…> (08/03/12 10:09:29)

git-committer:

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

Message:

FragmentationAutomationAction now prints table of results for energy, force, and times.

• added template functor writeTable that does what was present before as code in printReceivedMPQCResults().

Location:

src

Files:

• Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (2 diffs)
• Fragmentation/Summation/Makefile.am (modified) (1 diff)
• Fragmentation/Summation/ValuePrinter.hpp (modified) (3 diffs)
• Fragmentation/Summation/writeTable.hpp (added)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -57 +57 @@
 #include "Fragmentation/Summation/AllLevelOrthogonalSummator.hpp"
 #include "Fragmentation/Summation/AllLevelSummator.hpp"
-#include "Fragmentation/Summation/HeaderPrinter.hpp"
-#include "Fragmentation/Summation/ValuePrinter.hpp"
+#include "Fragmentation/Summation/writeTable.hpp"
 #include "Graph/DepthFirstSearchAnalysis.hpp"
 #include "Helpers/defs.hpp"
@@ -425 +424 @@
     boost::mpl::for_each<MPQCDataTimeVector_t>(boost::ref(timeSummer));
 
-    // create header line for energy
-    HeaderPrinter header("level");
-    boost::mpl::for_each<MPQCDataEnergyVector_t>(boost::ref(header));
-    LOG(0, header.get());
-
-    // print values per line
-    for (size_t level = 1; level <= subsetmap->getMaximumSubsetLevel(); ++level) {
-      ValuePrinter<MPQCDataEnergyMap_t> values(Result_Energy_fused[level-1], level);
-      boost::mpl::for_each<MPQCDataEnergyVector_t>(boost::ref(values));
-      LOG(0, values.get());
-    }
+    // print tables
+    const size_t MaxLevel = subsetmap->getMaximumSubsetLevel();
+    const std::string energyresult =
+        writeTable<MPQCDataEnergyMap_t, MPQCDataEnergyVector_t>()(
+            Result_Energy_fused, MaxLevel);
+    LOG(0, "Energy table is \n" << energyresult);
+    const std::string forceresult =
+        writeTable<MPQCDataForceMap_t, MPQCDataForceVector_t>()(
+            Result_Force_fused, MaxLevel);
+    LOG(0, "Force table is \n" << forceresult);
+    // we don't want to print grid to a table
+    const std::string timesresult =
+        writeTable<MPQCDataTimeMap_t, MPQCDataTimeVector_t>()(
+            Result_Time_fused, MaxLevel);
+    LOG(0, "Times table is \n" << timesresult);
   }
 

src/Fragmentation/Summation/Makefile.am

@@ -25 +25 @@
         Fragmentation/Summation/Summator.hpp \
         Fragmentation/Summation/ValuePrinter.hpp \
+        Fragmentation/Summation/writeTable.hpp \
         Fragmentation/Summation/ZeroInstance.hpp
 

src/Fragmentation/Summation/ValuePrinter.hpp

@@ -16 +16 @@
 
 #include <boost/fusion/container/map.hpp>
+#include <iomanip>
+#include <sstream>
 #include <string>
 
@@ -27 +29 @@
  * containing all these keys is present
  */
-template <typename MapType>
+template <typename MapType, int numprecision=5>
 struct ValuePrinter {
   ValuePrinter(const MapType &_instance, const size_t level) :
@@ -37 +39 @@
   void operator()(MapKey &) {
     //typedef typename boost::fusion::result_of::value_at_key<MapType, MapKey>::type MapValue;
-    value += std::string("\t") + toString(boost::fusion::at_key<MapKey>(instance));
+    std::stringstream valuestream;
+    valuestream << std::setprecision(numprecision) << boost::fusion::at_key<MapKey>(instance);
+    value += std::string("\t") + valuestream.str();
   }