Changeset 23c605 for tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at

Timestamp:

Aug 20, 2014, 1:06:16 PM (11 years ago)

Author:

Frederik Heber <heber@…>

Children:

1cde4e8

Parents:

1ae9aa

git-author:

Frederik Heber <heber@…> (06/30/14 09:35:42)

git-committer:

Frederik Heber <heber@…> (08/20/14 13:06:16)

Message:

SphericalPointDistribution is now working with bond degree weights.

• recurseMatching() now works on IndexTupleList_t.
• also rewrote calculatePairwiseDistances() and calculateErrorOfMatching().
• L1THRESHOLD in recurseMatching() moved over to class body.
• increased verbosity level of ...Matching() functions by one, added note on eventually chosen matching and why.
• we assert that bestL2 is not too large.
• FIX: calculateErrorOfMatching() did not use absolute value of gap for L1 error.
• TESTS: Regresssion test FragmentMolecule-cycles working again.

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