Changeset 4d611d for src/Fragmentation/Exporters/SphericalPointDistribution.hpp

Timestamp:

May 25, 2016, 7:13:59 AM (9 years ago)

Author:

Frederik Heber <heber@…>

Children:

4b96da

Parents:

7e9402

git-author:

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

git-committer:

Frederik Heber <heber@…> (05/25/16 07:13:59)

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

@@ -80 +80 @@
   //!> 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.
@@ -94 +98 @@
   //!> 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
@@ -103 +109 @@
 
   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(
@@ -115 +121 @@
     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(