Changeset d8821e for src/UIElements

Timestamp:

Jul 14, 2014, 11:16:23 AM (11 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:

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/UIElements

Files:

• CommandLineUI/CommandLineWindow.cpp (modified) (1 diff)
• Makefile.am (modified) (1 diff)
• Views/Qt4/QtHomologyList.cpp (modified) (1 diff)

src/UIElements/CommandLineUI/CommandLineWindow.cpp

@@ -73 +73 @@
     if (AQ.isActionKnownByName(*CommandRunner)) {
 //      LOG1, "INFO: Checking presence of " << *CommandRunner << ": " << "queuing.");
-      AQ.queueAction(*CommandRunner);
+      if (AQ.getLastActionOk())
+        AQ.queueAction(*CommandRunner);
+      else
+        LOG(1, "INFO: Skipping " << *CommandRunner << " as last action failed.");
     } else {
 //      LOG(1, "INFO: Checking presence of " << *CommandRunner << ": " << "absent.");

src/UIElements/Makefile.am

@@ -254 +254 @@
         libMolecuilderGraph.la \
         libMolecuilderFilling.la \
-        libMolecuilder.la
+        libMolecuilder.la \
+        libMolecuilderFragmentationAutomation.la \
+        libMolecuilderFragmentation_getFromKeyset.la \
+        libMolecuilderFragmentation.la \
+        libMolecuilderJobs.la
 if CONDJOBMARKET
 libMolecuilderUI_la_LIBADD += \
-        libMolecuilderFragmentationAutomation.la
-endif
-libMolecuilderUI_la_LIBADD += \
-        libMolecuilderFragmentation_getFromKeyset.la \
-        libMolecuilderFragmentation.la
-if CONDJOBMARKET
-libMolecuilderUI_la_LIBADD += \
-        libMolecuilderJobs.la \
         ${JobMarket_Controller_LIBS}
 endif

src/UIElements/Views/Qt4/QtHomologyList.cpp

@@ -184 +184 @@
     if (!data.getTrainingInputs().empty()) {
       // generate QSeisData
-      const TrainingData::InputVector_t &inputs = data.getTrainingInputs();
+      const TrainingData::InputVector_t &inputs = data.getAllArguments();
       const TrainingData::OutputVector_t &outputs = data.getTrainingOutputs();
       std::vector<double> xvalues;