Timestamp:
Mar 30, 2010, 6:52:14 PM (15 years ago)
Author:
Frederik Heber <heber@…>
Children:
768125
Parents:
7e4dc3f
git-author:
Frederik Heber <heber@…> (03/30/10 18:49:01)
git-committer:
Frederik Heber <heber@…> (03/30/10 18:52:14)
Message:

BUGFIX: CountHydrogenBridgeBonds() was half-broken, CountBondsOfThree() double-counted.

  • CountBondsOfThree() was counting O-H molecules as having a H-O-H and also a O-H-O triple bond because of a missing break.
  • CountHydrogenBridgeBonds() was broken in several places:
    • Checking for Hydrogen on the other oxygen atom is not part of the criteria by Marry, Rotenberg and Turq.
    • HydrogenFlag could have been set by previous atom making next hydrogen also a h-bridge bond.

Found thanks to newly implemented unit test CountBondsUnitTest.

Signed-off-by: Frederik Heber <heber@…>

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