Timestamp:
Nov 3, 2009, 2:34:02 PM (16 years ago)
Author:
Frederik Heber <heber@…>
Children:
c1b4a4
Parents:
5f9f8b
git-author:
Frederik Heber <heber@…> (11/03/09 14:27:15)
git-committer:
Frederik Heber <heber@…> (11/03/09 14:34:02)
Message:

Fixing not created adjacency list, partially fixing subgraph dissection in config::Load()

  • CreateAdjacencyList() was called with zero bonddistance.
  • this was due to max_distance not being initialised in the constructor to 0 and subsequently not set if Bond Length Table was not found.
  • new function SetMaxDistanceToMaxOfCovalentRadii() which sets the max_distance to twice the max of covalent radii of all elements.
  • config::Load() - atoms in copied molecule (by DepthFirstSearchAnalysis()) are made their own father (and originals are removed).
(No files)

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