Changeset 45cdce6 for src

Timestamp:

Aug 20, 2014, 12:58:30 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, 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:

3a33e3

Parents:

4e65af

git-author:

Frederik Heber <heber@…> (08/13/14 15:08:14)

git-committer:

Frederik Heber <heber@…> (08/20/14 12:58:30)

Message:

MPQCCommandFragmentController supports FragmentationAutomationAction being a Process.

• i.e. it also calls an update handler when more results have been received.

Location:

src

Files:

• Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (3 diffs)
• Fragmentation/Automation/MPQCCommandFragmentController.cpp (modified) (2 diffs)
• Fragmentation/Automation/MPQCCommandFragmentController.hpp (modified) (3 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -108 +108 @@
 }
 
-#ifdef HAVE_JOBMARKET
 static void updateSteps(Process &p, const size_t step, const size_t total)
 {
@@ -114 +113 @@
   p.setCurrStep(step);
 }
-#endif
 
 ActionState::ptr FragmentationFragmentationAutomationAction::performCall() {
@@ -178 +176 @@
         );
     LOG(1, "INFO: Added " << NoJobs << " from FragmentJobsQueue.");
+
+    // prepare process
+    setMaxSteps(NumberJobs);
+    mpqccontroller.setUpdateHandler(
+        boost::bind(&updateSteps, boost::ref(*this), _1, _2)
+        );
+    start();
     mpqccontroller.run();
+    stop();
 
     // get back the results and place them in shortrangedata

src/Fragmentation/Automation/MPQCCommandFragmentController.cpp

@@ -88 +88 @@
 void MPQCCommandFragmentController::run()
 {
+  const size_t NoExpectedResults = queue.size();
   // take jobs from queue and add them
   std::vector<FragmentResult::ptr> resultvector;
@@ -106 +107 @@
     // store result
     resultvector.push_back(result);
+    handler(resultvector.size(), NoExpectedResults);
   }
 

src/Fragmentation/Automation/MPQCCommandFragmentController.hpp

@@ -16 +16 @@
 
 #include <boost/filesystem/path.hpp>
+#include <boost/function.hpp>
 
 #include <list>
@@ -39 +40 @@
   ~MPQCCommandFragmentController()
   {}
+
+  typedef boost::function<void (const size_t,const size_t)> update_handler_t;
+
+  void setUpdateHandler(update_handler_t _handler)
+  {
+    handler = _handler;
+  }
 
   /** Command Controller to fill its hold of jobs from FragmentJobQueue.
@@ -102 +110 @@
   //!> type-specific result container
   ResultContainer<MPQCData> results;
+
+  //!> update handler that is called in waitforResults()
+  update_handler_t handler;
 };