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Bond/react: better template validity checks #1067

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merged 6 commits into from Aug 22, 2018

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jrgissing commented Aug 21, 2018

Purpose

now always throws error if a bond type changes (between pre- and post-reaction molecule templates), but both of the involved atoms are too close to an edge atom. thanks to Amulya Pervaje for bug report

also, bug fix for incorrect reassignment of special lists when maxspecial is maxed out, in certain cases

Author(s)

JG

Backward Compatibility

yes

Implementation Notes

Provide any relevant details about how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected

Post Submission Checklist

Please check the fields below as they are completed

  • The feature or features in this pull request is complete
  • Suitable new documentation files and/or updates to the existing docs are included
  • One or more example input decks are included
  • The source code follows the LAMMPS formatting guidelines

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jrgissing added some commits Jul 17, 2018

bond/react: better template validity check
now always throws error if a bond type changes, but both of of the involved atoms are too close to edge of template

jrgissing added some commits Aug 22, 2018

@sjplimp sjplimp merged commit 316f265 into lammps:master Aug 22, 2018

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@jrgissing jrgissing deleted the jrgissing:bond/react-better-template-checks branch Dec 1, 2018

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