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

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.cpp (modified) (4 diffs)

src/Fragmentation/Exporters/SphericalPointDistribution.cpp

@@ -255 +255 @@
  */
 SphericalPointDistribution::IndexList_t SphericalPointDistribution::findBestMatching(
-    const SphericalPointDistribution::Polygon_t &_polygon,
+    const SphericalPointDistribution::WeightedPolygon_t &_polygon,
     const SphericalPointDistribution::Polygon_t &_newpolygon
     )
@@ -262 +262 @@
   MCS.foundflag = false;
   MCS.bestL2 = std::numeric_limits<double>::max();
-  MCS.oldpoints.insert(MCS.oldpoints.begin(), _polygon.begin(),_polygon.end() );
+  for (WeightedPolygon_t::const_iterator iter = _polygon.begin();
+      iter != _polygon.end(); ++iter)
+    MCS.oldpoints.push_back(iter->first);
   MCS.newpoints.insert(MCS.newpoints.begin(), _newpolygon.begin(),_newpolygon.end() );
 
@@ -490 +492 @@
 SphericalPointDistribution::Polygon_t
 SphericalPointDistribution::matchSphericalPointDistributions(
-    const SphericalPointDistribution::Polygon_t &_polygon,
+    const SphericalPointDistribution::WeightedPolygon_t &_polygon,
     const SphericalPointDistribution::Polygon_t &_newpolygon
     )
 {
-  SphericalPointDistribution::Polygon_t remainingreturnpolygon;
-  VectorArray_t remainingold(_polygon.begin(), _polygon.end());
+  SphericalPointDistribution::Polygon_t remainingpoints;
+  VectorArray_t remainingold;
+  for (WeightedPolygon_t::const_iterator iter = _polygon.begin();
+      iter != _polygon.end(); ++iter)
+    remainingold.push_back(iter->first);
   VectorArray_t remainingnew(_newpolygon.begin(), _newpolygon.end());
   LOG(2, "INFO: Matching old polygon " << _polygon
@@ -503 +508 @@
     // same number of points desired as are present? Do nothing
     LOG(2, "INFO: There are no vacant points to return.");
-    return remainingreturnpolygon;
+    return remainingpoints;
   }