Changeset 26062f for src/Actions/FragmentationAction/StoreSaturatedFragmentAction.cpp

Timestamp:

Apr 23, 2021, 8:31:23 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

cbbb6a

Parents:

b56827

git-author:

Frederik Heber <frederik.heber@…> (04/22/19 23:01:18)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 20:31:23)

Message:

StoreSaturatedFragmentAction may now export to FragmentQueue as well.

• DOCU: Added explanation about adding to FragmentQueue.

File:

• src/Actions/FragmentationAction/StoreSaturatedFragmentAction.cpp (modified) (3 diffs)

src/Actions/FragmentationAction/StoreSaturatedFragmentAction.cpp

@@ -3 +3 @@
  * Description: creates and alters molecular systems
  * Copyright (C)  2013 University of Bonn. All rights reserved.
- * Copyright (C)  2013 Frederik Heber. All rights reserved.
+ * Copyright (C)  2013-2019 Frederik Heber. All rights reserved.
  * 
  *
@@ -39 +39 @@
 #include "CodePatterns/Log.hpp"
 #include "Fragmentation/Exporters/ExportGraph_ToFiles.hpp"
+#include "Fragmentation/Exporters/ExportGraph_ToJobs.hpp"
 #include "Fragmentation/Exporters/SaturatedFragment.hpp"
 #include "Fragmentation/Graph.hpp"
@@ -82 +83 @@
 
     const enum HydrogenSaturation saturation =  params.DoSaturation.get() ? DoSaturate : DontSaturate;
-    ExportGraph_ToFiles exporter(TotalGraph, IncludeHydrogen, saturation, globalsaturationpositions);
-    exporter.setPrefix(params.prefix.get());
-    exporter.setOutputTypes(params.types.get());
-    exporter();
+    if (params.types.get().size() != 0) {
+      // store molecule's fragment to file
+      ExportGraph_ToFiles exporter(TotalGraph, IncludeHydrogen, saturation, globalsaturationpositions);
+      exporter.setPrefix(params.prefix.get());
+      exporter.setOutputTypes(params.types.get());
+      if (!exporter())
+        return Action::failure;
+    } else {
+      // store molecule's fragment in FragmentJobQueue
+      ExportGraph_ToJobs exporter(TotalGraph, IncludeHydrogen, saturation, globalsaturationpositions);
+      exporter.setLevel(params.level.get());
+      exporter.setMaximumMeshWidth(params.max_meshwidth.get());
+      if (!exporter())
+        return Action::failure;
+    }
   }