Changeset d8821e for src/Fragmentation/Automation

Timestamp:

Jul 14, 2014, 11:16:23 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, Candidate_v1.7.0, Candidate_v1.7.1, 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:

2a03b0

Parents:

c73e35 (diff), a61dbb (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 'Fragmentation_Automation_wo_JobMarket' into stable

Conflicts:

src/Actions/ActionQueue.cpp
src/Actions/FragmentationAction/FragmentationAction.cpp
src/Actions/PotentialAction/FitParticleChargesAction.cpp

• in ActionQueue taking over both changes.
• FragmentationAction added Status message where we don't complain for not having HAVE_JOBMARKET anymore. Removed.
• FitParticleChargesAction had charge averaging and error message in case of no present fragments overlapping.

Location:

src/Fragmentation/Automation

Files:

• MPQCCommandFragmentController.cpp (added)
• MPQCCommandFragmentController.hpp (added)
• MPQCFragmentController.cpp (modified) (2 diffs)
• MPQCFragmentController.hpp (modified) (1 diff)
• Makefile.am (modified) (3 diffs)
• ResultContainer.hpp (added)
• ResultContainer_impl.hpp (added)
• SpecificFragmentController.hpp (modified) (4 diffs)
• SpecificFragmentController_ReceiveResultContainer_impl.hpp (added)
• SpecificFragmentController_ResultContainer_impl.hpp (deleted)
• VMGDebugGridFragmentController.hpp (modified) (1 diff)
• VMGFragmentController.hpp (modified) (1 diff)

src/Fragmentation/Automation/MPQCFragmentController.cpp

@@ -57 +57 @@
     )
 {
+  bool status = true;
   // give them all valid ids
   std::vector<FragmentJob::ptr> newjobs = FragmentJobQueue::getInstance().getJobs();
@@ -65 +66 @@
     job->DoLongrange = _DoLongrange;
     job->DoValenceOnly = _DoValenceOnly;
-    changeJobId((*jobiter), getAvailableId());
+    JobId_t id = getAvailableId();
+    if (id == FragmentJob::IllegalJob) {
+      status = false;
+      break;
+    }
+    changeJobId((*jobiter), id);
   }
   // add the jobs
   addJobs(newjobs);
+  status &= (newjobs.size() != 0);
 
-  return (newjobs.size() != 0);
+  return status;
 }
 

src/Fragmentation/Automation/MPQCFragmentController.hpp

@@ -70 +70 @@
 private:
   //!> type-specific result container
-  SpecificFragmentController::ResultContainer<MPQCData> results;
+  SpecificFragmentController::ReceiveResultContainer<MPQCData> results;
 };
 

src/Fragmentation/Automation/Makefile.am

@@ -4 +4 @@
 FRAGMENTATIONAUTOMATIONSOURCE = \
         Fragmentation/Automation/FragmentJobQueue.cpp \
+        Fragmentation/Automation/MPQCCommandFragmentController.cpp
+
+if CONDJOBMARKET
+FRAGMENTATIONAUTOMATIONSOURCE += \
         Fragmentation/Automation/MPQCFragmentController.cpp \
         Fragmentation/Automation/SpecificFragmentController.cpp
@@ -13 +17 @@
 endif
 
+endif
+
 FRAGMENTATIONAUTOMATIONHEADER = \
         Fragmentation/Automation/FragmentJobQueue.hpp \
+        Fragmentation/Automation/MPQCCommandFragmentController.hpp \
+        Fragmentation/Automation/ResultContainer.hpp \
+        Fragmentation/Automation/ResultContainer_impl.hpp
+
+if CONDJOBMARKET
+FRAGMENTATIONAUTOMATIONHEADER += \
         Fragmentation/Automation/MPQCFragmentController.hpp \
         Fragmentation/Automation/SpecificFragmentController.hpp \
-        Fragmentation/Automation/SpecificFragmentController_ResultContainer_impl.hpp
+        Fragmentation/Automation/SpecificFragmentController_ReceiveResultContainer_impl.hpp
         
 if CONDVMG
@@ -23 +35 @@
         Fragmentation/Automation/VMGDebugGridFragmentController.hpp \
         Fragmentation/Automation/VMGFragmentController.hpp
+endif
 endif
 

src/Fragmentation/Automation/SpecificFragmentController.hpp

@@ -23 +23 @@
 #include <string>
 #include <vector>
+
+#include "Fragmentation/Automation/ResultContainer.hpp"
 
 /** This class extends FragmentController by some commodity functions used
@@ -58 +60 @@
    * This struct takes of the waiting.
    *
+   * We extend ResultContainer by functions to receive results from a
+   * JobMarket server.
+   *
    */
   template <typename T>
-  struct ResultContainer {
+  struct ReceiveResultContainer : public ResultContainer<T> {
     /** cycle to wait for results
      *
@@ -78 +83 @@
      */
     size_t receiveResults(SpecificFragmentController &callback);
-
-    /** Extracts specific Data type from received vector of FragmentResults.
-     *
-     * @param results results to extract specific Data type from
-     * @param fragmentData on return array filled with extracted specific Data type
-     */
-    void ConvertFragmentResultTo(
-        const std::vector<FragmentResult::ptr> &results,
-        std::vector<T> &fragmentData);
-
-    /** Clears all internally stored results.
-     *
-     */
-    void clear()
-    { IdData.clear(); }
-
-    //!> internal container for the received data
-    std::map<JobId_t, T> IdData;
   };
 
@@ -109 +96 @@
 };
 
-#include "SpecificFragmentController_ResultContainer_impl.hpp"
+#include "SpecificFragmentController_ReceiveResultContainer_impl.hpp"
 
 #endif /* SPECIFICFRAGMENTCONTROLLER_HPP_ */

src/Fragmentation/Automation/VMGDebugGridFragmentController.hpp

@@ -55 +55 @@
 private:
   //!> type-specific result container
-  SpecificFragmentController::ResultContainer<std::string> results;
+  SpecificFragmentController::ReceiveResultContainer<std::string> results;
 };
 

src/Fragmentation/Automation/VMGFragmentController.hpp

@@ -89 +89 @@
 private:
   //!> type-specific result container
-  SpecificFragmentController::ResultContainer<VMGData> results;
+  SpecificFragmentController::ReceiveResultContainer<VMGData> results;
 };