Changeset fb881a for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

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:

2bc560

Parents:

27afbf

git-author:

Frederik Heber <heber@…> (08/06/12 09:10:32)

git-committer:

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

Message:

Energy- and Timetable are given without eigenvalues and flops, respectively.

• we use boost::mpl::remove to create sequences without these for writeTable.

File:

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

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -38 +38 @@
 
 #include "CodePatterns/MemDebug.hpp"
+
+#include <boost/mpl/remove.hpp>
 
 #include "CodePatterns/Assert.hpp"
@@ -424 +426 @@
     boost::mpl::for_each<MPQCDataTimeVector_t>(boost::ref(timeSummer));
 
-    // print tables
+    // print tables (without eigenvalues, they go extra)
     const size_t MaxLevel = subsetmap->getMaximumSubsetLevel();
+    typedef boost::mpl::remove<MPQCDataEnergyVector_t, MPQCDataFused::energy_eigenvalues>::type MPQCDataEnergyVector_noeigenvalues_t;
     const std::string energyresult =
-        writeTable<MPQCDataEnergyMap_t, MPQCDataEnergyVector_t>()(
+        writeTable<MPQCDataEnergyMap_t, MPQCDataEnergyVector_noeigenvalues_t >()(
             Result_Energy_fused, MaxLevel);
     LOG(0, "Energy table is \n" << energyresult);
+    const std::string eigenvalueresult;
+
+    LOG(0, "Eigenvalue table is \n" << eigenvalueresult);
     const std::string forceresult =
         writeTable<MPQCDataForceMap_t, MPQCDataForceVector_t>()(
@@ -435 +441 @@
     LOG(0, "Force table is \n" << forceresult);
     // we don't want to print grid to a table
+    // print times (without flops for now)
+    typedef boost::mpl::remove<MPQCDataTimeVector_t, MPQCDataFused::times_flops>::type MPQCDataTimeVector_noflops_t;
     const std::string timesresult =
-        writeTable<MPQCDataTimeMap_t, MPQCDataTimeVector_t>()(
+        writeTable<MPQCDataTimeMap_t, MPQCDataTimeVector_noflops_t >()(
             Result_Time_fused, MaxLevel);
     LOG(0, "Times table is \n" << timesresult);