fix: covalent bonds cannot link nodes on separate branches #408
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gcroci2
approved these changes
Mar 27, 2023
…in_covalents_dbodor
gcroci2
approved these changes
Mar 28, 2023
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Prior to this PR, nodes on separate chains could be considered to be covalent pairs (for "covalent" feature) and 1-3 or 1-4 pairs (for energy features), as these were all based solely on cutoff distances.
Now, the code also checks whether nodes are on the same chain or not, and only considers them bonded if they are on the same chain.
closes #407