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Enable write data for dihedral styles and related corrections #1370

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merged 4 commits into from Mar 19, 2019

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akohlmey commented Mar 19, 2019

Summary

This adds missing writedata = 1; statements to constructors of several dihedral styles, and corrects some related issues in dihedral style sphere and table/cut

Related Issues

This supersedes #1369

Author(s)

Axel Kohlmeyer (Temple U)

Licensing

By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

Backward Compatibility

Dihedral style table/cut was storing incorrectly coefficient data in restart files. Also, it cannot support write_data, so the related function was removed.

Implementation Notes

this fixes omissions from commit 6f9a224

Post Submission Checklist

  • The feature or features in this pull request is complete
  • Licensing information is complete
  • Corresponding author information is complete
  • The source code follows the LAMMPS formatting guidelines
  • The feature has been verified to work with the conventional build system
  • The feature has been verified to work with the CMake based build system

Further Information, Files, and Links

Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)

akohlmey added some commits Mar 19, 2019

@akohlmey akohlmey added this to the Stable Release Spring 2019 milestone Mar 19, 2019

@akohlmey akohlmey self-assigned this Mar 19, 2019

@akohlmey akohlmey referenced this pull request Mar 19, 2019

Closed

Enable write_data in dihedral_style multi/harmonic #1369

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@akohlmey akohlmey requested review from stanmoore1 and sjplimp Mar 19, 2019

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stanmoore1 left a comment

OK

@akohlmey akohlmey merged commit a626efb into lammps:master Mar 19, 2019

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@akohlmey akohlmey deleted the akohlmey:write-data-for-dihedrals-fixes branch Mar 19, 2019

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jewettaij commented Mar 19, 2019

Thanks for doing this Axel!

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