Changeset 25aa214 for src/Fragmentation

Timestamp:

Dec 19, 2025, 11:29:38 PM (7 weeks ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.1, stable

Children:

98ad30

Parents:

d2be22

git-author:

Frederik Heber <frederik.heber@…> (11/16/25 11:19:01)

git-committer:

Frederik Heber <frederik.heber@…> (12/19/25 23:29:38)

Message:

FIX: fragmentation hydrogens do not trigger AtomInserted.

• we had already switched off position and element changes. However, the fragmentation hydrogens could still be briefly seen on creation because the AtomInserted notification is still triggered. The World::createAtom allows now to suppress the notifcation. The switch options are put into an enum to make them very verbose in the code. This should really only be used by the HydrogenPool.

Location:

src/Fragmentation/Exporters

Files:

• HydrogenPool.cpp (modified) (1 diff)
• unittests/SaturationDistanceMaximizerUnitTest.cpp (modified) (1 diff)

src/Fragmentation/Exporters/HydrogenPool.cpp

@@ -60 +60 @@
 {
   // get new hydrogen from world, but remove its observers
-  atom * const Walker = World::getInstance().createAtom();
+  atom * const Walker = World::getInstance().createAtom(World::CreateAtomNotificationType::DO_NOT_NOTIFY);
   Walker->setType(HYDROGEN);  // set element
   Walker->setName(std::string("H_")+toString(HydrogenCount));

src/Fragmentation/Exporters/unittests/SaturationDistanceMaximizerUnitTest.cpp

@@ -87 +87 @@
   // prepare SaturatedBonds each with degree one
   atomVector.resize((size_t)MaxAtoms);
-  std::generate_n(atomVector.begin(), MaxAtoms,
-      boost::bind(&World::createAtom, boost::ref(World::getInstance())));
+  std::generate_n(atomVector.begin(), MaxAtoms, boost::bind(
+      static_cast<atom* (World::*)(World::CreateAtomNotificationType)>(&World::createAtom), 
+      World::getPointer(), 
+      World::CreateAtomNotificationType::NOTIFY_ON_CREATE_ATOM));
   std::list<bond*> bondVector;
   SaturationDistanceMaximizer::PositionContainers_t PositionContainers;