Changeset 9cf90e for src/Fragmentation/Exporters/SphericalPointDistribution.hpp

Timestamp:

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

Author:

Frederik Heber <heber@…>

Children:

ec9bd2

Parents:

a52369

git-author:

Frederik Heber <heber@…> (07/12/14 19:07:44)

git-committer:

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

Message:

recurseMatching() now takes connections into account.

• matchSphericalPointDistribution() replaced by getRemainingPoints() as that describes what it does. match...() sounds symmetrical which the function is no longer as connection is associated with former _newpolygon.
• SphericalPointDistribution now has internal points and adjacency, initialized by initSelf().
• findBestMatching() and getRemainingPoints() are no longer static functions.
• all unit tests are working again, including the .._multiple() that tests for joint points due to bond degree greater than 1.
• the huge case switch in SaturatedFragment::saturateAtom() now resides in initSelf().

File:

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

src/Fragmentation/Exporters/SphericalPointDistribution.hpp

@@ -72 +72 @@
   }
 
-  /** Matches a given spherical distribution with another containing more
-   * points.
+  /** Returns vacant spots to fill to get a complete spherical point distribution from
+   * given points \a _polygon, containing then \a _N in total.
    *
    * This is a helper to determine points where to best insert saturation
    * hydrogens.
    *
-   * \param _polygon current occupied positions
-   * \param _newpolygon ideal distribution to match best with current occupied
-   *        positions
-   * \return remaining vacant positions relative to \a _polygon
-   */
-  static Polygon_t matchSphericalPointDistributions(
-      const WeightedPolygon_t &_polygon,
-      Polygon_t &_newpolygon
-      );
+   * \param _polygon already filled places to match
+   * \param _N desired total number fo points
+   */
+  Polygon_t getRemainingPoints(const WeightedPolygon_t &_polygon, const int _N);
 
   //!> default radius of the spherical distribution
@@ -129 +124 @@
 
 private:
+  //!> points for the ideal distribution
+  Polygon_t points;
+  //!> connection information between these ideal points
+  adjacency_t adjacency;
+
+  /** Initialize inner status (points and adjacency) to desired number of
+   * points.
+   *
+   * \param _N number of points
+   */
+  void initSelf(const int _N);
+
+private:
   //!> grant unit tests access to private parts
   friend class SphericalPointDistributionTest;
@@ -141 +149 @@
 
   struct MatchingControlStructure {
+    MatchingControlStructure(
+        const adjacency_t &_adjacency,
+        const VectorArray_t &_oldpoints,
+        const VectorArray_t &_newpoints,
+        const WeightsArray_t &_weights
+        );
     bool foundflag;
     double bestL2;
+    const adjacency_t &adjacency;
+    const VectorArray_t oldpoints;
+    const VectorArray_t newpoints;
+    const WeightsArray_t weights;
     IndexTupleList_t bestmatching;
-    VectorArray_t oldpoints;
-    VectorArray_t newpoints;
-    WeightsArray_t weights;
   };
 
@@ -158 +173 @@
       );
 
-  static IndexList_t findBestMatching(
-      const WeightedPolygon_t &_polygon,
-      Polygon_t &_newpolygon
-      );
+  IndexList_t findBestMatching(const WeightedPolygon_t &_polygon);
 
   static IndexList_t joinPoints(