Changeset 19832d for src/Graph/BondGraph.hpp

Timestamp:

Mar 16, 2024, 10:22:50 AM (20 months ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

c099dc

Parents:

9782e20

git-author:

Frederik Heber <frederik.heber@…> (03/16/24 09:40:05)

git-committer:

Frederik Heber <frederik.heber@…> (03/16/24 10:22:50)

Message:

BondGraph: returns 1. instead of -1. on miss.

• when the symmetric matrix did not have an entry or the matrix itself was null, then we returned -1.
• This was often ued in following computations and ended us finding the atom on the "other" side of a bonded atom than expected.
• Now, we return always 1. as this is a distance than should be always useful and can be brought to correct lengths in an optimization run.

File:

• src/Graph/BondGraph.hpp (modified) (1 diff)

src/Graph/BondGraph.hpp

@@ -415 +415 @@
 
   /** Returns the BondLengthMatrix entry for a given index pair.
+   *
+   * \note This will return a bond length of 1. if we cannot find an entry.
+   *
    * \param firstelement index/atom number of first element (row index)
    * \param secondelement index/atom number of second element (column index)