Changeset 90426a for src/Fragmentation/Exporters/SaturatedFragment.cpp

Timestamp:

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

Author:

Frederik Heber <heber@…>

Children:

0d5ca7

Parents:

0d4daf

git-author:

Frederik Heber <heber@…> (05/30/14 13:06:25)

git-committer:

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

Message:

Added Logging to SphericalPointDistribution for debugging.

File:

• src/Fragmentation/Exporters/SaturatedFragment.cpp (modified) (4 diffs)

src/Fragmentation/Exporters/SaturatedFragment.cpp

@@ -201 +201 @@
     Polygon.push_back( DistanceVector );
   }
+  LOG(3, "DEBUG: Polygon of atom " << _atom << " to saturate is " << Polygon);
 
   // get the new number of bonds (where all cut bonds are replaced by as
@@ -217 +218 @@
     //      NumberOfPoints -= (*BondRunner)->getDegree() - 1;
   }
+  LOG(3, "DEBUG: There are " << NumberOfPoints
+      << " to fill in in total for this atom " << _atom << ".");
 
   // get perfect node distribution for the given remaining atoms with respect
@@ -270 +273 @@
           +toString(NumberOfPoints)+".");
   }
+  LOG(3, "DEBUG: Possible Polygon is " << NewPolygon);
 
   // then we need to match the old with the new
   SphericalPointDistribution::Polygon_t RemainingPoints =
       SphericalPointDistribution::matchSphericalPointDistributions(Polygon, NewPolygon);
+
+  LOG(3, "INFO: Points identified to fill are " << RemainingPoints);
 
   // and place hydrogen atoms at each vacant spot in the distance given by the table
@@ -280 +286 @@
     // find nearest atom as father to this point
     atom * const _father = _atom;
+    LOG(4, "DEBUG: Filling saturation hydrogen for atom " << _atom << " at " << *iter);
     setHydrogenReplacement(
         _atom,