Changeset 1c0b0b for src/Graph/BoostGraphCreator.cpp

Timestamp:

Oct 23, 2022, 9:08:55 AM (3 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

894040

Parents:

0daef6

git-author:

Frederik Heber <frederik.heber@…> (10/19/22 19:38:02)

git-committer:

Frederik Heber <frederik.heber@…> (10/23/22 09:08:55)

Message:

Graph6Writer::write_elementlist uses BFS from boundary atom.

• the elementlist is not stable as the set of atoms is arbitrary to any kind of permutation. However, the underlying bond graph is not, even though it may also have some symmetries.
• Therefore, we use a BFS from a non-hydrogen atom on the boundary.
• FIX: BoosGraphCreator gets vector of const atom*.

File:

• src/Graph/BoostGraphCreator.cpp (modified) (2 diffs)

src/Graph/BoostGraphCreator.cpp

@@ -75 +75 @@
 
 void BoostGraphCreator::createFromAtoms(
-    const std::vector<atom *> &_atoms,
+    const std::vector<const atom *> &_atoms,
     const predicate_t &_pred)
 {
@@ -88 +88 @@
   std::sort(atomids.begin(), atomids.end());
   const predicate_t predicate = boost::bind(inSetPredicate, boost::ref(atomids), _1);
-  createFromRange<std::vector<atom *>::const_iterator>(
-      const_cast<const std::vector<atom *> &>(_atoms).begin(),
-      const_cast<const std::vector<atom *> &>(_atoms).end(),
+  createFromRange<std::vector<const atom *>::const_iterator>(
+      const_cast<const std::vector<const atom *> &>(_atoms).begin(),
+      const_cast<const std::vector<const atom *> &>(_atoms).end(),
       _atoms.size(),
       boost::bind(predicateAnd, _pred, predicate, _1));