Changeset 260540 for src/Fragmentation/Exporters/SaturatedFragment.cpp

Timestamp:

Aug 20, 2014, 1:04:08 PM (11 years ago)

Author:

Frederik Heber <heber@…>

Children:

1ae9aa

Parents:

0710bf

git-author:

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

git-committer:

Frederik Heber <heber@…> (08/20/14 13:04:08)

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/SaturatedFragment.cpp (modified) (2 diffs)

src/Fragmentation/Exporters/SaturatedFragment.cpp

@@ -194 +194 @@
 //  }
 
-  SphericalPointDistribution::Polygon_t Polygon;
+  SphericalPointDistribution::WeightedPolygon_t Polygon;
   {
     // prepare a list of "uncut" bonds via set_difference. For this both lists
@@ -220 +220 @@
       // always use unit distances
       DistanceVector.Normalize();
-      Polygon.push_back( DistanceVector );
+      Polygon.push_back( std::make_pair(DistanceVector, (*bonditer)->getDegree()) );
     }
     LOG(3, "DEBUG: Polygon of atom " << *_atom << " to saturate is " << Polygon);
   }
 
-  unsigned int NumberOfPoints = 0;
-  {
-    // get the new number of bonds
-    const BondList & ListOfBonds = _atom->getListOfBonds();
-    NumberOfPoints = ListOfBonds.size() - _cutbonds.size(); // number remaining bonds
-    NumberOfPoints += _atom->getElement().getNoValenceOrbitals(); // plus valence
-    // minus remaining bonds weighted by its degree
-    for (BondList::const_iterator BondRunner = ListOfBonds.begin();
-        BondRunner != ListOfBonds.end();
-        ++BondRunner) {
-      // if not one of the cut bonds, reduce by its bond degree -1 (for the one bond itself)
-      const BondList::const_iterator finditer =
-          std::find(_cutbonds.begin(), _cutbonds.end(), *BondRunner);
-      if (finditer == _cutbonds.end())
-        NumberOfPoints -= (*BondRunner)->getDegree();
-    }
-    LOG(3, "DEBUG: There are " << NumberOfPoints
-        << " places to fill in in total for this atom " << *_atom << ".");
-  }
+  unsigned int NumberOfPoints = _atom->getElement().getNoValenceOrbitals();
+  LOG(3, "DEBUG: There are " << NumberOfPoints
+      << " places to fill in in total for this atom " << *_atom << ".");
 
   // get perfect node distribution for the given remaining atoms with respect