Changeset f5fa48 for src/Actions/FragmentationAction/FragmentationAction.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/FragmentationAction.cpp (modified) (4 diffs)

src/Actions/FragmentationAction/FragmentationAction.cpp

@@ -42 +42 @@
 #include "Fragmentation/Exporters/ExportGraph_ToFiles.hpp"
 #include "Fragmentation/Exporters/ExportGraph_ToJobs.hpp"
+#include "Fragmentation/Exporters/SaturatedFragment.hpp"
 #include "Fragmentation/Fragmentation.hpp"
 #include "Fragmentation/Graph.hpp"
@@ -261 +262 @@
   }
 
+  // create global saturation positions map
+  SaturatedFragment::GlobalSaturationPositions_t globalsaturationpositions;
+
   {
     const enum HydrogenSaturation saturation =  params.DoSaturation.get() ? DoSaturate : DontSaturate;
@@ -266 +270 @@
     if (params.types.get().size() != 0) {
       // store molecule's fragment to file
-      ExportGraph_ToFiles exporter(TotalGraph, treatment, saturation);
+      ExportGraph_ToFiles exporter(TotalGraph, treatment, saturation, globalsaturationpositions);
       exporter.setPrefix(params.prefix.get());
       exporter.setOutputTypes(params.types.get());
@@ -272 +276 @@
     } else {
       // store molecule's fragment in FragmentJobQueue
-      ExportGraph_ToJobs exporter(TotalGraph, treatment, saturation);
+      ExportGraph_ToJobs exporter(TotalGraph, treatment, saturation, globalsaturationpositions);
       exporter.setLevel(params.level.get());
       exporter();