Changeset 5a479d for src/Graph

Timestamp:

Jan 24, 2024, 4:53:03 PM (22 months ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

d203d1e

Parents:

d083cc

git-author:

Frederik Heber <frederik.heber@…> (01/22/24 22:21:29)

git-committer:

Frederik Heber <frederik.heber@…> (01/24/24 16:53:03)

Message:

Added python actions to generate all graph6 strings.

• graph6 strings don't take permutations in the adjacency matrix into account. Hence, we are going through every permutation of non-hydrogens and generate the respective graph6 string.

Location:

src/Graph

Files:

• Graph6Writer.cpp (modified) (1 diff)
• Graph6Writer.hpp (modified) (1 diff)

src/Graph/Graph6Writer.cpp

@@ -158 +158 @@
 bool OnlyNonHydrogens(const bond &_bond) {
   return _bond.HydrogenBond == 0;
+}
+
+void Graph6Writer::write_simple_elementlist(std::ostream& out) {
+  bool isFirst = true;
+  for(std::vector<const atom *>::const_iterator iter = _atoms.begin();
+      iter != _atoms.end(); ++iter) {
+    const atom *walker = *iter;
+    if (walker->getElement().getAtomicNumber() != (atomicNumber_t)1) {
+      if (!isFirst)
+        out << ' ';
+      isFirst = false;
+      out << walker->getElement().getSymbol();
+    }
+  }
 }
 

src/Graph/Graph6Writer.hpp

@@ -44 +44 @@
    void write_elementlist(std::ostream& out);
 
+   void write_simple_elementlist(std::ostream& out);
+
 private:
    atomId_t getBoundaryNonHydrogen() const;