Changeset 80c119 for src/Fragmentation/Exporters/SphericalPointDistribution.hpp

Timestamp:

May 25, 2016, 7:13:58 AM (9 years ago)

Author:

Frederik Heber <heber@…>

Children:

7e9402

Parents:

6cf5bb

git-author:

Frederik Heber <heber@…> (06/29/14 18:02:32)

git-committer:

Frederik Heber <heber@…> (05/25/16 07:13:58)

Message:

Extended SphericalPointDistribution::Polygon_t to WeightedPolygon_t.

• contains additionally the weights from the already present points.
• in order to deal sensibly with present bonds of higher degree (>1) that shift neighboring occupied orbitals even further away, we additionally pass on the bond degree. This indicates how many points of the N points have to be accumulated for this on present bond.
• TESTS: Regression test FragmentMolecule-cylces failing for the moment.

File:

• src/Fragmentation/Exporters/SphericalPointDistribution.hpp (modified) (3 diffs)

src/Fragmentation/Exporters/SphericalPointDistribution.hpp

@@ -44 +44 @@
   //!> typedef for the list of points
   typedef std::list<Vector> Polygon_t;
+  //!> typedef for the list of points with integral weights
+  typedef std::list<std::pair<Vector, int> > WeightedPolygon_t;
 
   /** General getter function for the distribution of points on the surface.
@@ -68 +70 @@
    */
   static Polygon_t matchSphericalPointDistributions(
-      const Polygon_t &_polygon,
+      const WeightedPolygon_t &_polygon,
       const Polygon_t &_newpolygon
       );
@@ -112 +114 @@
 
   static IndexList_t findBestMatching(
-      const Polygon_t &_polygon,
+      const WeightedPolygon_t &_polygon,
       const Polygon_t &_newpolygon
       );