Changeset 653cea for src/Fragmentation/Exporters/SphericalPointDistribution.hpp

Timestamp:

Sep 12, 2016, 11:48:36 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, 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, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, 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, SaturateAtoms_findBestMatching, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

0983e6

Parents:

450adf

git-author:

Frederik Heber <heber@…> (06/30/14 09:35:42)

git-committer:

Frederik Heber <heber@…> (09/12/16 23:48:36)

Message:

SphericalPointDistribution is now working with bond degree weights.

• recurseMatching() now works on IndexTupleList_t.
• also rewrote calculatePairwiseDistances() and calculateErrorOfMatching().
• L1THRESHOLD in recurseMatching() moved over to class body.
• increased verbosity level of ...Matching() functions by one, added note on eventually chosen matching and why.
• we assert that bestL2 is not too large.
• FIX: calculateErrorOfMatching() did not use absolute value of gap for L1 error.
• TESTFIX: Using limited accuracy on point coordinates.
• TESTS: Regresssion test FragmentMolecule-cycles working again.

File:

• src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) (4 diffs)

src/Fragmentation/Exporters/SphericalPointDistribution.hpp

@@ -81 +81 @@
   //!> precalculated value for root of 3
   static const double SQRT_3;
+  //!> threshold for L1 error below which matching is immediately acceptable
+  static const double L1THRESHOLD;
+  //!> threshold for L2 error below which matching is acceptable
+  static const double L2THRESHOLD;
 
   //!> typedef for a full rotation specification consisting of axis and angle.
@@ -95 +99 @@
   //!> typedef for a Vector of positions with weights
   typedef std::vector< std::pair<Vector, int> > WeightedVectorArray_t;
+  //!> typedef for a vector of degrees (or integral weights)
+  typedef std::vector<unsigned int> WeightsArray_t;
 
   //!> amplitude up to which deviations in checks of rotations are tolerated
@@ -104 +110 @@
 
   static std::pair<double, double> calculateErrorOfMatching(
-      const std::vector<Vector> &_old,
-      const std::vector<Vector> &_new,
-      const IndexList_t &_Matching);
+      const VectorArray_t &_old,
+      const VectorArray_t &_new,
+      const IndexTupleList_t &_Matching);
 
   static Polygon_t removeMatchingPoints(
@@ -116 +122 @@
     bool foundflag;
     double bestL2;
-    IndexList_t bestmatching;
+    IndexTupleList_t bestmatching;
     VectorArray_t oldpoints;
     VectorArray_t newpoints;
+    WeightsArray_t weights;
   };
 
   static void recurseMatchings(
       MatchingControlStructure &_MCS,
-      IndexList_t &_matching,
+      IndexTupleList_t &_matching,
       IndexList_t _indices,
-      unsigned int _matchingsize);
+      WeightsArray_t &_remainingweights,
+      WeightsArray_t::iterator _remainiter,
+      const unsigned int _matchingsize
+      );
 
   static IndexList_t findBestMatching(