Changeset 301dbf for src/FunctionApproximation/Extractors.hpp

Timestamp:

Feb 24, 2013, 12:58:53 PM (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:

bc6705

Parents:

4a77be7

git-author:

Frederik Heber <heber@…> (10/22/12 13:38:33)

git-committer:

Frederik Heber <heber@…> (02/24/13 12:58:53)

Message:

Refactored gatherDistanceOfTuples().

• it is now able to work on arbitrary vectors of elements, not just tuples of two.

File:

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

src/FunctionApproximation/Extractors.hpp

@@ -23 +23 @@
  */
 namespace Extractors {
+  typedef Fragment::charges_t::const_iterator chargeiter_t;
+  typedef std::vector<chargeiter_t> chargeiters_t;
+
+  typedef size_t count_t;
+  typedef Fragment::charge_t element_t;
+  typedef std::map< element_t, count_t> elementcounts_t;
+  typedef std::map< element_t, chargeiters_t > elementtargets_t;
+
   /** Namespace for some internal helper functions.
    *
@@ -37 +45 @@
         const Fragment::positions_t &positions,
         const size_t globalid);
+
+    /** Gather all positions from the same aligned vector of charges.
+     *
+     * Basically, we filter the positions indicated by the targets but
+     * from a different vector that has the same layout.
+     *
+     * \param positions positions to search
+     * \param charges charges to match with \targets
+     * \param targets iterators on charges
+     * \return filtered positions
+     */
+    Fragment::positions_t gatherPositionsFromCharges(
+        const Fragment::positions_t &positions,
+        const Fragment::charges_t &charges,
+        const chargeiters_t targets
+        );
   }
 
@@ -53 +77 @@
   }
 
-  /** Gather first distance for the two matching charges.
+  /** Gather all positions associated to the matching \a elements.
    *
    * \param fragment fragment with all nuclei positions
-   * \param index index refers to the index within the global set of configurations
-   * \param firstelement first element of pair
-   * \param secondelement second element of pair, order is reflected in indices of return argument_t
-   * \return vector of of argument_t containing all found distances
+   * \param elements tuple of desired elements
+   * \return vector of positions_t containing
    */
-  FunctionModel::arguments_t gatherFirstDistance(
+  Fragment::positions_t gatherDistanceOfTuples(
       const Fragment& fragment,
-      const size_t index,
-      const size_t firstelement,
-      const size_t secondelement
+      const Fragment::charges_t elements
+      );
+
+  /** Reorder arguments by increasing distance.
+   *
+   * \param args arguments to reorder
+   * \return reordered args
+   */
+  FunctionModel::arguments_t reorderArgumentsByIncreasingDistance(
+      const FunctionModel::arguments_t &args
       );