Changeset 56c55f3 for src/Fragmentation/Fragmentation.cpp

Timestamp:

Aug 31, 2016, 10:54:47 AM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

FragmentMolecule_checks_bonddegrees, Gui_Fixes

Children:

e3d0fe

Parents:

6e5ca9

git-author:

Frederik Heber <heber@…> (08/31/16 10:45:35)

git-committer:

Frederik Heber <heber@…> (08/31/16 10:54:47)

Message:

Added "parse-state-files" option to fragment-molecule which is off by default.

• this prevents accidental parsing of stale keysets, adjacency, or orderatsite files. These hard to find errors ever and again cause failing fragmentation because e.g. some hydrogen is suddenly in the keysets although hydrogens are excluded.

File:

• src/Fragmentation/Fragmentation.cpp (modified) (2 diffs)

src/Fragmentation/Fragmentation.cpp

@@ -118 +118 @@
     int Order,
     const std::string &prefix,
-    const Graph &ParsedFragmentList)
+    const Graph &ParsedFragmentList,
+    const bool _ParseStateFile)
 {
   std::fstream File;
@@ -178 +179 @@
 
   // ===== 4. check globally whether there's something to do actually (first adaptivity check)
-  FragmentationToDo = FragmentationToDo && ParseOrderAtSiteFromFile(atomids, prefix, Global_local_bimap);
+  if (_ParseStateFile)
+    FragmentationToDo = FragmentationToDo && ParseOrderAtSiteFromFile(atomids, prefix, Global_local_bimap);
 
   // =================================== Begin of FRAGMENTATION ===============================