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

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.hpp (modified) (2 diffs)

src/Fragmentation/Exporters/ExportGraph.hpp

@@ -41 +41 @@
       const Graph &_graph,
       const enum HydrogenTreatment _treatment,
-      const enum HydrogenSaturation _saturation);
+      const enum HydrogenSaturation _saturation,
+      const SaturatedFragment::GlobalSaturationPositions_t &_globalsaturationpositions);
   virtual ~ExportGraph();
 
@@ -102 +103 @@
   const enum HydrogenSaturation saturation;
 
+  //!> Global information over all atoms with saturation positions to be used per fragment
+  const SaturatedFragment::GlobalSaturationPositions_t &globalsaturationpositions;
+
 private:
   //!> iterator pointing at the CurrentKeySet to be exported