Changeset 56c55f3 for src/Fragmentation

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.

Location:

src/Fragmentation

Files:

• Fragmentation.cpp (modified) (2 diffs)
• Fragmentation.hpp (modified) (1 diff)

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 ===============================

src/Fragmentation/Fragmentation.hpp

@@ -46 +46 @@
   ~Fragmentation();
 
-  int FragmentMolecule(const std::vector<atomId_t> &atomids, int Order, const std::string &prefix, const Graph &ParsedFragmentList);
+  int FragmentMolecule(const std::vector<atomId_t> &atomids, int Order, const std::string &prefix, const Graph &ParsedFragmentList, const bool _ParseStateFile);
 
   const Graph& getGraph() const {