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Fix which atoms are reported in DSSP "missing atoms" warning message #1091

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merged 3 commits into from
Jul 2, 2024

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@drroe drroe commented Jul 2, 2024

6.27.2. Related to issue #1090. When reporting missing atoms, cpptraj was mistakenly reporting the N atom when O was missing and vice versa. This PR fixes the problem.

@drroe drroe added the bugfix label Jul 2, 2024
@drroe drroe self-assigned this Jul 2, 2024
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drroe commented Jul 2, 2024

@swails Jenkins build cannot finish:

Queued: All nodes of label ‘docker&&intel’ are offline

All other tests appear to have passed.

@drroe drroe merged commit 47ba447 into Amber-MD:master Jul 2, 2024
12 of 13 checks passed
@drroe drroe deleted the fix.dssp.warning branch July 2, 2024 13:35
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