Changeset a0f8d3 for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

Timestamp:

Nov 21, 2012, 10:14:33 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:

358ddb

Parents:

f3bc5f

git-author:

Frederik Heber <heber@…> (08/08/12 16:54:37)

git-committer:

Frederik Heber <heber@…> (11/21/12 10:14:33)

Message:

Generalized template functions Convert(MPQC)DataTo and ConvertFragmentDataTo().

• may now deal also with VMGData.

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (10 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -163 +163 @@
  * @param fragmentData on return array filled with extracted MPQCData
  */
-void ConvertFragmentResultToMPQCData(
+template <typename T>
+void ConvertFragmentResultTo(
     const std::vector<FragmentResult::ptr> &results,
-    std::vector<MPQCData> &fragmentData)
+    std::vector<T> &fragmentData)
 {
   // extract results
@@ -175 +176 @@
       iter != results.end(); ++iter) {
     //LOG(1, "RESULT: job #"+toString((*iter)->getId())+": "+toString((*iter)->result));
-    MPQCData extractedData;
+    T extractedData;
     std::stringstream inputstream((*iter)->result);
     LOG(2, "DEBUG: First 50 characters FragmentResult's string: "+(*iter)->result.substr(0, 50));
@@ -185 +186 @@
 
   ASSERT( results.size() == fragmentData.size(),
-      "ConvertFragmentResultToMPQCData() - the number of extracted data differs from the number of results.");
+      "ConvertFragmentResultTo() - the number of extracted data differs from the number of results.");
 }
 
@@ -301 +302 @@
 }
 
-template <typename T>
-void convertMPQCDataTo(
-    const std::vector<MPQCData> &fragmentData,
-    std::vector<T> &MPQCData_fused)
+template <typename source, typename dest>
+void convertDataTo(
+    const std::vector<source> &fragmentData,
+    std::vector<dest> &MPQCData_fused)
 {
   MPQCData_fused.clear();
@@ -310 +311 @@
 
 template <>
-void convertMPQCDataTo<MPQCDataEnergyMap_t>(
+void convertDataTo<MPQCData, MPQCDataEnergyMap_t>(
     const std::vector<MPQCData> &fragmentData,
     std::vector<MPQCDataEnergyMap_t> &MPQCData_Energy_fused)
@@ -361 +362 @@
 
 template <>
-void convertMPQCDataTo<MPQCDataGridMap_t>(
+void convertDataTo<MPQCData, MPQCDataGridMap_t>(
     const std::vector<MPQCData> &fragmentData,
     std::vector<MPQCDataGridMap_t> &MPQCData_Grid_fused)
@@ -379 +380 @@
 
 template <>
-void convertMPQCDataTo<MPQCDataFragmentMap_t>(
+void convertDataTo<MPQCData, MPQCDataFragmentMap_t>(
     const std::vector<MPQCData> &fragmentData,
     std::vector<MPQCDataFragmentMap_t> &MPQCData_Fragment_fused)
@@ -398 +399 @@
 
 template <>
-void convertMPQCDataTo<MPQCDataTimeMap_t>(
+void convertDataTo<MPQCData, MPQCDataTimeMap_t>(
     const std::vector<MPQCData> &fragmentData,
     std::vector<MPQCDataTimeMap_t> &MPQCData_Time_fused)
@@ -428 +429 @@
   // place data into boost::fusion::map instance
   std::vector<TypeMap> MPQCData_fused;
-  convertMPQCDataTo<TypeMap>(fragmentData, MPQCData_fused);
+  convertDataTo<MPQCData, TypeMap>(fragmentData, MPQCData_fused);
   // instantiate summator
   std::vector<TypeMap> Result_fused(subsetmap->getMaximumSubsetLevel());
@@ -786 +787 @@
   std::vector<FragmentResult::ptr> MPQCresults = controller.getReceivedResults();
   std::vector<MPQCData> fragmentData;
-  ConvertFragmentResultToMPQCData(MPQCresults, fragmentData);
+  ConvertFragmentResultTo<MPQCData>(MPQCresults, fragmentData);
 
 #ifdef HAVE_VMG