Changeset a633f6

Timestamp:

Aug 9, 2013, 2:20:35 PM (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:

31a2be

Parents:

51e0e3

git-author:

Frederik Heber <heber@…> (06/25/13 12:49:26)

git-committer:

Frederik Heber <heber@…> (08/09/13 14:20:35)

Message:

Added splitUpArgumentsByModelsFilter() to CompoundPotential.

• this function uses the FunctionModel's filter instead of doing it by itself via the particle_types.

Location:

src/Potentials

Files:

• CompoundPotential.cpp (modified) (1 diff)
• CompoundPotential.hpp (modified) (1 diff)

src/Potentials/CompoundPotential.cpp

@@ -222 +222 @@
 
   return true;
+}
+
+CompoundPotential::arguments_by_model_t CompoundPotential::splitUpArgumentsByModelsFilter(
+    const arguments_t &arguments) const
+{
+  arguments_by_model_t partial_args;
+  // go through each model and have it filter out its arguments
+  for(models_t::const_iterator modeliter = models.begin();
+      modeliter != models.end(); ++modeliter) {
+    FunctionModel::filter_t filterfunction = (*modeliter)->getSpecificFilter();
+    arguments_t tempargs = filterfunction(arguments);
+    // then split up all the bunches, too.
+    arguments_t::const_iterator advanceiter = tempargs.begin();
+    for (arguments_t::const_iterator argiter = tempargs.begin();
+        argiter != tempargs.end(); argiter = advanceiter) {
+      advanceiter += (*modeliter)->getSpecificArgumentCount();
+      partial_args.push_back(
+          std::make_pair(
+              *modeliter,
+              arguments_t(argiter, advanceiter)
+            )
+          );
+    }
+  }
+
+  return partial_args;
 }
 

src/Potentials/CompoundPotential.hpp

@@ -162 +162 @@
   arguments_by_model_t splitUpArgumentsByModels(const arguments_t &arguments) const;
 
+  /** Helper function to split up total list of arguments for operator() calls.
+   *
+   * Here, we assume that we are given a list of all possible arguments and
+   * each model has to filter out its share and align it into consecutive
+   * bunches.
+   *
+   * \param arguments arguments to split up
+   * \return vector of partial arguments with associated model
+   */
+  arguments_by_model_t splitUpArgumentsByModelsFilter(const arguments_t &arguments) const;
+
   /** Helper function to check whether split up argument bunch matches with types.
    *