Changeset b67d89 for src/Fragmentation/Exporters/SphericalPointDistribution.hpp

Timestamp:

Sep 12, 2016, 11:48:34 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, 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_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:

2199c2

Parents:

158ecb

git-author:

Frederik Heber <heber@…> (06/12/14 07:23:12)

git-committer:

Frederik Heber <heber@…> (09/12/16 23:48:34)

Message:

Using the idea of three points giving a triangle to find rotation axis.

• we calculate the center of either triangle and rotate the center of the ideal point distribution to match the one from the given points.
• next we have the triangles normals as axis, take the first matching point and rotate align it.
• we have to deal with a lot of special cases: What if only zero, one, or two points are given ...
• in general we assume that the triangle lies relatively flat on the sphere's surface but what if the origin is in the triangle plane or even the calculated center is at the origin ...
• TESTS: SphericalPointDistributionUnitTest working again, regression tests FragmentMolecule-cylces and StoreSaturatedFragment working.

File:

• src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) (1 diff)

src/Fragmentation/Exporters/SphericalPointDistribution.hpp

@@ -77 +77 @@
   //!> precalculated value for root of 3
   static const double SQRT_3;
+
+  typedef std::pair<Vector, double> Rotation_t;
+
+  typedef std::list<unsigned int> IndexList_t;
+  typedef std::vector<unsigned int> IndexArray_t;
+  typedef std::vector<Vector> VectorArray_t;
+
+  //!> amplitude up to which deviations in checks of rotations are tolerated
+  static const double warn_amplitude;
+
+private:
+  static std::pair<double, double> calculateErrorOfMatching(
+      const std::vector<Vector> &_old,
+      const std::vector<Vector> &_new,
+      const IndexList_t &_Matching);
+
+  static Polygon_t removeMatchingPoints(
+      const VectorArray_t &_points,
+      const IndexList_t &_matchingindices
+      );
+
+  struct MatchingControlStructure {
+    bool foundflag;
+    double bestL2;
+    IndexList_t bestmatching;
+    VectorArray_t oldpoints;
+    VectorArray_t newpoints;
+  };
+
+  static void recurseMatchings(
+      MatchingControlStructure &_MCS,
+      IndexList_t &_matching,
+      IndexList_t _indices,
+      unsigned int _matchingsize);
+
+  static IndexList_t findBestMatching(
+      const Polygon_t &_polygon,
+      const Polygon_t &_newpolygon
+      );
+
+  static Rotation_t findPlaneAligningRotation(
+      const VectorArray_t &_referencepositions,
+      const VectorArray_t &_currentpositions,
+      const IndexList_t &_bestmatching
+      );
+
+  static Rotation_t findPointAligningRotation(
+      const VectorArray_t &remainingold,
+      const VectorArray_t &remainingnew,
+      const IndexList_t &_bestmatching);
+
 };