Changeset f5fa48 for src/Actions/FragmentationAction/StoreSaturatedFragmentAction.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/Actions/FragmentationAction/StoreSaturatedFragmentAction.cpp (modified) (2 diffs)

src/Actions/FragmentationAction/StoreSaturatedFragmentAction.cpp

@@ -39 +39 @@
 #include "CodePatterns/Log.hpp"
 #include "Fragmentation/Exporters/ExportGraph_ToFiles.hpp"
+#include "Fragmentation/Exporters/SaturatedFragment.hpp"
 #include "Fragmentation/Graph.hpp"
 #include "World.hpp"
@@ -77 +78 @@
   // store molecule's fragment to file
   {
+    // we use an empty map here such that saturation is done locally
+    SaturatedFragment::GlobalSaturationPositions_t globalsaturationpositions;
+
     const enum HydrogenSaturation saturation =  params.DoSaturation.get() ? DoSaturate : DontSaturate;
-    ExportGraph_ToFiles exporter(TotalGraph, IncludeHydrogen, saturation);
+    ExportGraph_ToFiles exporter(TotalGraph, IncludeHydrogen, saturation, globalsaturationpositions);
     exporter.setPrefix(params.prefix.get());
     exporter.setOutputTypes(params.types.get());