Changeset f5fa48 for src/Fragmentation/Exporters/ExportGraph_ToJobs.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_ToJobs.hpp (modified) (1 diff)

src/Fragmentation/Exporters/ExportGraph_ToJobs.hpp

@@ -35 +35 @@
    * \param _treatment whether hydrogen is excluded in the _graph or not
    * \param _saturation whether we saturate dangling bonds or not
+   * \param _globalsaturationpositions possibly empty map with global information
+   *        where to place saturation hydrogens to fulfill consistency principle
    */
   ExportGraph_ToJobs(
       const Graph &_graph,
       const enum HydrogenTreatment _treatment,
-      const enum HydrogenSaturation _saturation);
+      const enum HydrogenSaturation _saturation,
+      const SaturatedFragment::GlobalSaturationPositions_t &_globalsaturationpositions);
   virtual ~ExportGraph_ToJobs();