Skip to content
Snippets Groups Projects
Commit ea80f566 authored by Studer Gabriel's avatar Studer Gabriel
Browse files

Disable unit test for internal coordinates edge case

This unit test has been observed to fail (EXTREMELY RARELY)
It tests the edge case of 3 atoms that are all on a line.
From an external coordinate system perspective, the dihedral
is not defined in this case.
From an internal coordinate perspective this should not matter.
The last line is the failing line. The expected behaviour is
that a rotation of x around t1 (The "linear" dihedral) should
propagate and affect t2 accordingly. Observed failure:
difference{4} between s.t2.GetAngle(){-2.3561945} and Real(3.14159265358979323846/4){0.785398185} exceeds 0.0001%

In the meantime we propose to use internal coordinates with caution and
open a task in JIRA for someone brave enough to deep dive into the code.
parent 9bc97d48
No related branches found
No related tags found
Loading
Loading
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Please register or to comment