Changeset f5fa48 for src/Fragmentation/Exporters/ExportGraph.cpp

Timestamp:

Aug 20, 2014, 1:06:47 PM (11 years ago)

Author:

Frederik Heber <heber@…>

Children:

d635829

Parents:

ce0ca4

git-author:

Frederik Heber <heber@…> (07/18/14 17:08:09)

git-committer:

Frederik Heber <heber@…> (08/20/14 13:06:47)

Message:

SaturatedFragment can deal with a global saturation position map.

• so far, we create an empty one in FragmentationAction such that nothing's changed for the moment.
• similarly in StoreSaturatedFragmentAction. However, there this is intended as only local information is required (it's only a single fragment).

File:

• src/Fragmentation/Exporters/ExportGraph.cpp (modified) (2 diffs)

src/Fragmentation/Exporters/ExportGraph.cpp

@@ -58 +58 @@
   const Graph &_graph,
   const enum HydrogenTreatment _treatment,
-  const enum HydrogenSaturation _saturation) :
+  const enum HydrogenSaturation _saturation,
+  const SaturatedFragment::GlobalSaturationPositions_t &_globalsaturationpositions) :
   TotalGraph(_graph),
   BondFragments(World::getPointer()),
   treatment(_treatment),
   saturation(_saturation),
+  globalsaturationpositions(_globalsaturationpositions),
   CurrentKeySet(TotalGraph.begin())
 {
@@ -115 +117 @@
           hydrogens,
           treatment,
-          saturation)
+          saturation,
+          globalsaturationpositions)
   );
   // and return