Changeset 7c1091 for src/Potentials/CompoundPotential.hpp

Timestamp:

Jul 8, 2013, 2:22:03 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:

baccf6

Parents:

c5e63a

git-author:

Frederik Heber <heber@…> (05/09/13 19:25:45)

git-committer:

Frederik Heber <heber@…> (07/08/13 14:22:03)

Message:

Extended CompoundPotential for multiple occurences of argument bunches.

• added HomologyGraph::hasGreaterEqualTimesAtomicNumber() has model might have multiple matching arguments within a single fragment.
• i.e. when there is more than one argument bunch for a given model. Hence, we check the stream whether upcoming arguments match current and next model. Note however that models are not necessarily sorted by particle_types' size. Hence, we must trick a little and need a specific map comparator.

File:

• src/Potentials/CompoundPotential.hpp (modified) (1 diff)

src/Potentials/CompoundPotential.hpp

@@ -132 +132 @@
 
 private:
+  //!> typedef for split up arguments, each associated to a model
+  typedef std::vector< std::pair<FunctionModel *, arguments_t> > arguments_by_model_t;
+
   /** Helper function to split up concatenated arguments for operator() calls.
    *
    * \param arguments arguments to split up
-   * \return vector of partial arguments
+   * \return vector of partial arguments with associated model
    */
-  std::vector<arguments_t> splitUpArgumentsByModels(const arguments_t &arguments) const;
+  arguments_by_model_t splitUpArgumentsByModels(const arguments_t &arguments) const;
+
+  /** Helper function to check whether split up argument bunch matches with types.
+   *
+   * \param types types of potential to check whether args match
+   * \param args vector of argument whose types to check
+   */
+  bool areValidArguments(
+      const SerializablePotential::ParticleTypes_t &types,
+      const arguments_t &args) const;
 
 private: