Changeset 3da643 for tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at

Timestamp:

Aug 20, 2014, 1:04:08 PM (11 years ago)

Author:

Frederik Heber <heber@…>

Children:

0710bf

Parents:

6aa6b7

git-author:

Frederik Heber <heber@…> (06/12/14 07:23:12)

git-committer:

Frederik Heber <heber@…> (08/20/14 13:04:08)

Message:

Using the idea of three points giving a triangle to find rotation axis.

• we calculate the center of either triangle and rotate the center of the ideal point distribution to match the one from the given points.
• next we have the triangles normals as axis, take the first matching point and rotate align it.
• we have to deal with a lot of special cases: What if only zero, one, or two points are given ...
• in general we assume that the triangle lies relatively flat on the sphere's surface but what if the origin is in the triangle plane or even the calculated center is at the origin ...
• TESTS: SphericalPointDistributionUnitTest working again, regression tests FragmentMolecule-cylces and StoreSaturatedFragment working.

File:

• tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified) (1 diff)

tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at

@@ -37 +37 @@
 AT_SETUP([Fragmentation - Fragmentation with cycles])
 AT_KEYWORDS([fragmentation fragment-molecule cycle])
-AT_XFAIL_IF([/bin/true])
 
 file=benzene.pdb