Changeset c24071 for src/Fragmentation

Timestamp:

Sep 14, 2016, 6:42:52 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

c6ddcb

Parents:

c4abf2

git-author:

Frederik Heber <heber@…> (03/10/16 14:11:01)

git-committer:

Frederik Heber <heber@…> (09/14/16 18:42:52)

Message:

ExportGraph::operator() now returns bool.

• FragmentationAction heeds this status and action may fail.

Location:

src/Fragmentation/Exporters

Files:

• ExportGraph.hpp (modified) (1 diff)
• ExportGraph_ToAtomFragments.cpp (modified) (2 diffs)
• ExportGraph_ToAtomFragments.hpp (modified) (1 diff)
• ExportGraph_ToFiles.cpp (modified) (3 diffs)
• ExportGraph_ToFiles.hpp (modified) (1 diff)
• ExportGraph_ToJobs.cpp (modified) (2 diffs)
• ExportGraph_ToJobs.hpp (modified) (1 diff)

src/Fragmentation/Exporters/ExportGraph.hpp

@@ -48 +48 @@
   typedef boost::shared_ptr<SaturatedFragment> SaturatedFragment_ptr;
 
-  virtual void operator()()=0;
+  virtual bool operator()()=0;
 
   /** Returns a saturated fragment for immediate use only.

src/Fragmentation/Exporters/ExportGraph_ToAtomFragments.cpp

@@ -57 +57 @@
 {}
 
-void ExportGraph_ToAtomFragments::operator()()
+bool ExportGraph_ToAtomFragments::operator()()
 {
   AtomFragmentsMap &atomfragments = AtomFragmentsMap::getInstance();
@@ -92 +92 @@
   if (CurrentFragment == NULL) {
     ELOG(1, "Some error while obtaining the next fragment occured.");
-    return;
+    return false;
   }
+  return true;
 }

src/Fragmentation/Exporters/ExportGraph_ToAtomFragments.hpp

@@ -42 +42 @@
   virtual ~ExportGraph_ToAtomFragments();
 
-        void operator()();
+        bool operator()();
 };
 

src/Fragmentation/Exporters/ExportGraph_ToFiles.cpp

@@ -103 +103 @@
 /** Actual implementation of the export to files function.
  */
-void ExportGraph_ToFiles::operator()()
+bool ExportGraph_ToFiles::operator()()
 {
   LOG(1, "INFO: Writing " << TotalGraph.size() << " possible bond fragmentation configs.");
@@ -136 +136 @@
   if (CurrentFragment == NULL) {
     ELOG(1, "Some error while obtaining the next fragment occured.");
-    return;
+    return false;
   }
   ForcesFile.close();
@@ -150 +150 @@
   // restore orbital and Stop values
   //CalculateOrbitals(*configuration);
+  return true;
 }
 

src/Fragmentation/Exporters/ExportGraph_ToFiles.hpp

@@ -37 +37 @@
         virtual ~ExportGraph_ToFiles();
 
-        void operator()();
+        bool operator()();
 
         void setPrefix(const std::string &_prefix) {

src/Fragmentation/Exporters/ExportGraph_ToJobs.cpp

@@ -68 +68 @@
 {}
 
-void ExportGraph_ToJobs::operator()()
+bool ExportGraph_ToJobs::operator()()
 {
   std::vector<FragmentJob::ptr> jobs;
@@ -131 +131 @@
   if (CurrentFragment == NULL) {
     ELOG(1, "Some error while obtaining the next fragment occured.");
-    return;
+    return false;
   }
 
   // push final jobs
   FragmentJobQueue::getInstance().addJobs(jobs, KeySets, FullKeySets);
+
+  return true;
 }

src/Fragmentation/Exporters/ExportGraph_ToJobs.hpp

@@ -44 +44 @@
   virtual ~ExportGraph_ToJobs();
 
-        void operator()();
+        bool operator()();
 
   /** Sets the level for the sampling of the density.