Changeset bc58f2 for src/Fragmentation/Exporters/SaturatedFragment.cpp

Timestamp:

Dec 21, 2025, 9:50:22 PM (9 days ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.1, stable

Children:

e4b9d5

Parents:

dce5a3

git-author:

Frederik Heber <frederik.heber@…> (11/20/25 19:50:39)

git-committer:

Frederik Heber <frederik.heber@…> (12/21/25 21:50:22)

Message:

FIX: SaturatedFragment saturated despite other option.

• when no or an empty globalsaturation map was given, then we ignored the saturation option on going through cut bonds.

File:

• src/Fragmentation/Exporters/SaturatedFragment.cpp (modified) (1 diff)

src/Fragmentation/Exporters/SaturatedFragment.cpp

@@ -218 +218 @@
 
   // go through all cut bonds and replace with a hydrogen
-  for (CutBonds_t::const_iterator atomiter = CutBonds.begin();
-      atomiter != CutBonds.end(); ++atomiter) {
-    atom * const Walker = atomiter->first;
-    if (!saturateAtom(Walker, atomiter->second))
-      exit(1);
-  }
+  if (saturation == DoSaturate) {
+    for (CutBonds_t::const_iterator atomiter = CutBonds.begin();
+        atomiter != CutBonds.end(); ++atomiter) {
+      atom * const Walker = atomiter->first;
+      if (!saturateAtom(Walker, atomiter->second))
+        exit(1);
+    }
+  } else
+    LOG(3, "INFO: We are not saturating cut bonds.");
 }