Changeset 1155ba for src/FunctionApproximation/Extractors.hpp

Timestamp:

Nov 11, 2016, 2:25:36 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, Candidate_v1.7.0, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

f45a91

Parents:

f5dbea

git-author:

Frederik Heber <heber@…> (10/08/16 07:56:22)

git-committer:

Frederik Heber <heber@…> (11/11/16 14:25:36)

Message:

Converted filterArguments... into faster filter, renamed other to ..ByBindingModel.

• there are now two filters: One filters by list of particles types and is meant for simple pair potentials. The other one filters (and reorders) by the binding model. This takes more computation time but is required for more complex potentials.
• TESTFIX: This allows morse and harmonic pair potentials tests to pass again, removed XFAIL from the corresponding regression tests.

File:

• src/FunctionApproximation/Extractors.hpp (modified) (3 diffs)

src/FunctionApproximation/Extractors.hpp

@@ -103 +103 @@
   }
 
-  /** Reorder the arguments to bring adjacent ones together.
+  /** Filter the arguments to select only these required by the model.
    *
-   * After filtering via particle types arguments related via same indices
-   * must not necessarily be contained in the same bunch. This reordering
-   * is done here, preserving the alignment given in
-   * \sa filterArgumentsByParticleTypes()
+   * \warning this is meant as a faster way of getting the arguments for simple
+   * pair potentials. In any other case, one should use filterArgumentsByBindingModel()
    *
    * \param listargs list of arguments to reorder each
@@ -115 +113 @@
    * \return reordered args
    */
-  FunctionModel::list_of_arguments_t reorderArgumentsByParticleTypes(
-      const FunctionModel::list_of_arguments_t &eachargs,
+  FunctionModel::list_of_arguments_t filterArgumentsByParticleTypes(
+      const FunctionModel::arguments_t &args,
       const HomologyGraph &_graph,
       const ParticleTypes_t &_types,
@@ -122 +120 @@
       );
 
-  /** Filter arguments according to types, allowing multiples.
+  /** Filter and reorder the arguments to bring adjacent ones together.
    *
-   * If particle types is (0,1,2) and three arguments, each with a pair of types,
-   * are given, then the alignment will be: (0,1), (0,2), and (1,2).
+   * We need to find all matching subgraphs (given by \a _bindingmodel) in the
+   * given homology graph (given by \a _graph) of the fragment molecule.
+   * This means filtering down to the desired particle types and then find
+   * all possible matching subgraphs in each of argument lists, \a eachargs.
    *
-   * \param args arguments to reorder
+   * \param listargs list of arguments to filter and order appropriately
    * \param _graph contains binding model of graph
    * \param _types particle type vector
-   * \return filtered list of args
+   * \return reordered args
    */
-  FunctionModel::list_of_arguments_t filterArgumentsByParticleTypes(
+  FunctionModel::list_of_arguments_t filterArgumentsByBindingModel(
       const FunctionModel::arguments_t &args,
       const HomologyGraph &_graph,