Changeset 1f76f3 for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

Timestamp:

Nov 27, 2012, 8:35:29 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, 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:

7f8525

Parents:

c5feef

git-author:

Frederik Heber <heber@…> (08/27/12 13:05:51)

git-committer:

Frederik Heber <heber@…> (11/27/12 08:35:29)

Message:

Fullsolution in printReceivedFullResults() has to be given extra.

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (7 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -710 +710 @@
  * @param fragmentData MPQCData resulting from the jobs
  * @param longrangeData VMGData resulting from long-range jobs
+ * @param fullsolutionData VMGData resulting from long-range of full problem
  * @param KeySetFilename filename with keysets to associate forces correctly
  * @param NoAtoms total number of atoms
@@ -719 +720 @@
     const std::vector<MPQCData> &fragmentData,
     const std::vector<VMGData> &longrangeData,
+    const VMGData &fullsolutionData,
     const std::string &KeySetFilename,
     size_t NoAtoms,
@@ -787 +789 @@
     boost::mpl::for_each<MPQCDataForceVector_t>(boost::ref(forceSummer));
 
-    // full solution has to treated extra and not used in summation
-    std::vector<VMGData> temp_longrangeData(longrangeData.begin(), --longrangeData.end());
-
     // obtain full grid
     std::vector<VMGDataMap_t> VMGData_Potential_fused;
-    convertDataTo<VMGData, VMGDataMap_t>(temp_longrangeData, VMGData_Potential_fused);
+    convertDataTo<VMGData, VMGDataMap_t>(longrangeData, VMGData_Potential_fused);
     OrthogonalFullSummator<VMGDataMap_t, VMGDataFused::sampled_potential> potentialSummer(
                 subsetmap,
@@ -807 +806 @@
                 MatrixNrLookup);
     epotentialSummer(subsetmap->getMaximumSubsetLevel());
-    SamplingGrid full_sample = longrangeData.back().sampled_potential;
+    SamplingGrid full_sample = fullsolutionData.sampled_potential;
     LOG(0, "Remaining long-range energy from energy_potential is " << full_sample.integral()-epotentialSummer.getFullContribution() << ".");
     full_sample -= potentialSummer.getFullContribution();
@@ -820 +819 @@
                 MatrixNrLookup);
     elongSummer(subsetmap->getMaximumSubsetLevel());
-    double e_long = longrangeData.back().e_long;
+    double e_long = fullsolutionData.e_long;
     e_long -= elongSummer.getFullContribution();
     LOG(0, "Remaining long-range energy is " << e_long << ".");
@@ -1025 +1024 @@
   std::vector<VMGData> longrangeData;
   ConvertFragmentResultTo<VMGData>(VMGresults, longrangeData);
+  // remove full solution from vector, has to be treated extra
+  VMGData fullsolutionData = longrangeData.back();
+  longrangeData.pop_back();
 
   // Final phase: print result
@@ -1034 +1036 @@
         fragmentData,
         longrangeData,
+        fullsolutionData,
         params.path.get(),
         getNoAtomsFromAdjacencyFile(params.path.get()),