Changeset 3dd32f for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

Timestamp:

Nov 27, 2012, 8:35:34 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, 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:

343401

Parents:

c9f9bb

git-author:

Frederik Heber <heber@…> (08/27/12 15:24:37)

git-committer:

Frederik Heber <heber@…> (11/27/12 08:35:34)

Message:

MatrixNrLookup ist now used const throughout templated functors.

• createMatrixNrLookup() returns it to allow for creating const variable directly.

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (9 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -199 +199 @@
  *
  * @param jobids vector with job ids
- * @param MatrixNrLookup Lookup up-map, filled on return
  * @param FragmentCounter total number of fragments on return
- */
-void createMatrixNrLookup(
+ * @return Lookup up-map
+ */
+std::map< JobId_t, size_t > createMatrixNrLookup(
     const std::vector<JobId_t> &jobids,
-    std::map< JobId_t, size_t > &MatrixNrLookup,
     size_t &FragmentCounter)
 {
   // align fragments
-  MatrixNrLookup.clear();
+  std::map< JobId_t, size_t > MatrixNrLookup;
   FragmentCounter = 0;
   for (std::vector<JobId_t>::const_iterator iter = jobids.begin();
@@ -221 +220 @@
   }
   LOG(1, "INFO: There are " << FragmentCounter << " fragments.");
+  return MatrixNrLookup;
 }
 
@@ -235 +235 @@
 bool putResultsintoMatrices(
     const std::map<JobId_t, MPQCData> &fragmentData,
-    std::map< JobId_t, size_t > &MatrixNrLookup,
+    const std::map< JobId_t, size_t > &MatrixNrLookup,
     const size_t FragmentCounter,
     const size_t NoAtoms,
@@ -245 +245 @@
     const MPQCData &extractedData = dataiter->second;
     const JobId_t &jobid = dataiter->first;
+    std::map< JobId_t, size_t >::const_iterator nriter = MatrixNrLookup.find(jobid);
+    ASSERT( nriter != MatrixNrLookup.end(),
+        "putResultsintoMatrices() - MatrixNrLookup does not contain id "
+        +toString(jobid)+".");
     // place results into EnergyMatrix ...
     {
@@ -253 +257 @@
           std::string("MPQCJob ")+toString(jobid),
           matrix,
-          MatrixNrLookup[jobid])) {
+          nriter->second)) {
         ELOG(1, "Adding energy matrix failed.");
         return false;
@@ -274 +278 @@
           std::string("MPQCJob ")+toString(jobid),
           matrix,
-          MatrixNrLookup[jobid])) {
+          nriter->second)) {
         ELOG(1, "Adding force matrix failed.");
         return false;
@@ -317 +321 @@
 
   // create lookup from job nr to fragment number
-  std::map< JobId_t, size_t > MatrixNrLookup;
   size_t FragmentCounter = 0;
-  createMatrixNrLookup(jobids, MatrixNrLookup, FragmentCounter);
+  const std::map< JobId_t, size_t > MatrixNrLookup =
+      createMatrixNrLookup(jobids, FragmentCounter);
 
   // initialise keysets
@@ -372 +376 @@
 
   // create lookup from job nr to fragment number
-  std::map< JobId_t, size_t > MatrixNrLookup;
   size_t FragmentCounter = 0;
-  createMatrixNrLookup(jobids, MatrixNrLookup, FragmentCounter);
+  const std::map< JobId_t, size_t > MatrixNrLookup=
+      createMatrixNrLookup(jobids, FragmentCounter);
 
   // place results into maps
@@ -524 +528 @@
 
   // create lookup from job nr to fragment number
-  std::map< JobId_t, size_t > MatrixNrLookup;
   size_t FragmentCounter = 0;
-  createMatrixNrLookup(jobids, MatrixNrLookup, FragmentCounter);
+  const std::map< JobId_t, size_t > MatrixNrLookup =
+      createMatrixNrLookup(jobids, FragmentCounter);
 
   // initialise keysets