Changeset f5fa48 for src/Fragmentation/Exporters/ExportGraph_ToFiles.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_ToFiles.cpp (modified) (1 diff)

src/Fragmentation/Exporters/ExportGraph_ToFiles.cpp

@@ -57 +57 @@
  * @param _treatment whether to always add already present hydrogens or not
  * @param _saturation whether to saturate dangling bonds with hydrogen or not
+ * @param _globalsaturationpositions possibly empty map with global information
+ *        where to place saturation hydrogens to fulfill consistency principle
  */
 ExportGraph_ToFiles::ExportGraph_ToFiles(
     const Graph &_graph,
     const enum HydrogenTreatment _treatment,
-    const enum HydrogenSaturation _saturation) :
-                ExportGraph(_graph, _treatment, _saturation)
+    const enum HydrogenSaturation _saturation,
+    const SaturatedFragment::GlobalSaturationPositions_t &_globalsaturationpositions) :
+                ExportGraph(_graph, _treatment, _saturation, _globalsaturationpositions)
 {}