Changeset 3690e4 for src/Fragmentation/Automation

Timestamp:

Feb 2, 2016, 5:50:29 PM (10 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, Candidate_v1.7.0, 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:

9ae11c

Parents:

d1831e (diff), 62d092 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'Enhancing_Interdistance' into Candidate_v1.5.1

Location:

src/Fragmentation/Automation

Files:

• ResultContainer_impl.hpp (modified) (1 diff)
• VMGFragmentController.cpp (modified) (3 diffs)
• VMGFragmentController.hpp (modified) (2 diffs)

src/Fragmentation/Automation/ResultContainer_impl.hpp

@@ -38 +38 @@
     boost::archive::text_iarchive ia(inputstream);
     ia >> extractedData;
-    LOG(1, "INFO: extracted data is " << extractedData << ".");
+    LOG(1, "INFO: extracted data of #" << (*iter)->getId() << " is " << extractedData << ".");
     fragmentData.push_back(extractedData);
   }

src/Fragmentation/Automation/VMGFragmentController.cpp

@@ -76 +76 @@
     const MPQCData::DoValenceOnly_t _DoValenceOnly,
     const bool _DoPrintDebug,
-    const bool _OpenBoundaryConditions)
+    const bool _OpenBoundaryConditions,
+    const bool _DoSmearCharges)
 {
   std::vector<FragmentJob::ptr> jobs;
@@ -99 +100 @@
             _SampleParticles == DoSampleParticles,
             _DoPrintDebug,
-            _OpenBoundaryConditions) );
+            _OpenBoundaryConditions,
+            _DoSmearCharges) );
     jobs.push_back(testJob);
   }
@@ -147 +149 @@
             _SampleParticles == DoSampleParticles,
             _DoPrintDebug,
-            _OpenBoundaryConditions) );
+            _OpenBoundaryConditions,
+            _DoSmearCharges) );
     jobs.push_back(testJob);
   }

src/Fragmentation/Automation/VMGFragmentController.hpp

@@ -63 +63 @@
    * \param _OpenBoundaryConditions whether we have open (true) or periodic (false)
    *        boundary conditions
+   * \param _DoSmearCharges whether to smear out electronic charge distributions with bsplines or not
    */
   bool createLongRangeJobs(
@@ -73 +74 @@
       const MPQCData::DoValenceOnly_t _DoValenceOnly,
       const bool _DoPrintDebug,
-      const bool _OpenBoundaryConditions = false);
+      const bool _OpenBoundaryConditions = false,
+      const bool _DoSmearCharges = false);
 
   void waitforResults(const size_t NoExpectedResults)