Changeset 635645 for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

Timestamp:

Nov 21, 2012, 9:57:02 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:

94d530f

Parents:

c4ee08

git-author:

Frederik Heber <heber@…> (08/08/12 12:17:40)

git-committer:

Frederik Heber <heber@…> (11/21/12 09:57:02)

Message:

Translated convertMPQCDatato...() into specialized template functions convertMPQCDataTo().

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (6 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -299 +299 @@
 }
 
-void convertMPQCDatatoEnergyMap(
+template <typename T>
+void convertMPQCDataTo(
+    const std::vector<MPQCData> &fragmentData,
+    std::vector<T> &MPQCData_fused)
+{
+  MPQCData_fused.clear();
+}
+
+template <>
+void convertMPQCDataTo<MPQCDataEnergyMap_t>(
     const std::vector<MPQCData> &fragmentData,
     std::vector<MPQCDataEnergyMap_t> &MPQCData_Energy_fused)
@@ -324 +333 @@
 }
 
+
 void convertMPQCDatatoForceMap(
     const std::vector<MPQCData> &fragmentData,
@@ -348 +358 @@
 }
 
-void convertMPQCDatatoGridMap(
+template <>
+void convertMPQCDataTo<MPQCDataGridMap_t>(
     const std::vector<MPQCData> &fragmentData,
     std::vector<MPQCDataGridMap_t> &MPQCData_Grid_fused)
@@ -365 +376 @@
 }
 
-void convertMPQCDatatoTimeMap(
+template <>
+void convertMPQCDataTo<MPQCDataTimeMap_t>(
     const std::vector<MPQCData> &fragmentData,
     std::vector<MPQCDataTimeMap_t> &MPQCData_Time_fused)
@@ -436 +448 @@
   SubsetMap::ptr subsetmap(new SubsetMap(*container));
 
+  // create a vector of all job ids
+  std::vector<JobId_t> jobids(results.size(), JobId::IllegalJob);
+  std::transform(results.begin(), results.end(), jobids.begin(),
+      boost::bind(&FragmentResult::getId,
+          boost::bind(&FragmentResult::ptr::operator->, _1)));
+
   /// convert all MPQCData to MPQCDataMap_t
   {
@@ -442 +460 @@
 
     std::vector<MPQCDataEnergyMap_t> MPQCData_Energy_fused;
-    convertMPQCDatatoEnergyMap(fragmentData, MPQCData_Energy_fused);
+    convertMPQCDataTo<MPQCDataEnergyMap_t>(fragmentData, MPQCData_Energy_fused);
     std::vector<MPQCDataForceMap_t> MPQCData_Force_fused;
     convertMPQCDatatoForceMap(fragmentData, ForceKeySet, MPQCData_Force_fused);
     std::vector<MPQCDataGridMap_t> MPQCData_Grid_fused;
-    convertMPQCDatatoGridMap(fragmentData, MPQCData_Grid_fused);
+    convertMPQCDataTo<MPQCDataGridMap_t>(fragmentData, MPQCData_Grid_fused);
     std::vector<MPQCDataTimeMap_t> MPQCData_Time_fused;
-    convertMPQCDatatoTimeMap(fragmentData, MPQCData_Time_fused);
-
-    // create a vector of all job ids
-    std::vector<JobId_t> jobids(results.size(), JobId::IllegalJob);
-    std::transform(results.begin(), results.end(), jobids.begin(),
-        boost::bind(&FragmentResult::getId,
-            boost::bind(&FragmentResult::ptr::operator->, _1)));
+    convertMPQCDataTo<MPQCDataTimeMap_t>(fragmentData, MPQCData_Time_fused);
 
     // create summation instances