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Add support for angle potentials #150

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pm-blanco merged 13 commits into
pyMBE-dev:mainfrom
1234somesh:angular-potential-v2
May 3, 2026
Merged

Add support for angle potentials #150
pm-blanco merged 13 commits into
pyMBE-dev:mainfrom
1234somesh:angular-potential-v2

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@1234somesh 1234somesh commented Apr 8, 2026

Partially solves #143

Added

  • Support to setup angular potentials with pyMBE. All flexible pyMBE templates now support angular potentials: hydrogels, molecules, peptides and residues (including residues with nested residues).
  • Sample scripts and tests for the new functionality.
  • Template and instance Angle to store information about angular potentials in the pyMBE database.
  • Functions define_angle and ``define_default_angle` to define a templates of angular potentials in pyMBE.
  • Function create_angle to create instances of angular potential in pyMBE
  • Function get_angle_template to retrieve a template of an angle potential in the pyMBE database.

Fixed

@pm-blanco pm-blanco self-requested a review April 8, 2026 16:05
@pm-blanco pm-blanco added the enhancement New feature or request label Apr 8, 2026
@pm-blanco pm-blanco added this to the pyMBEv2.0.0 milestone Apr 8, 2026
@pm-blanco pm-blanco changed the title Add support for angle potentials #143 Draft: Add support for angle potentials Apr 8, 2026
@pm-blanco pm-blanco changed the title Draft: Add support for angle potentials Add support for angle potentials Apr 22, 2026
Comment thread testsuite/hydrogel_builder_with_angles.py Outdated
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I have a few final formal revisions to the PR, but overall it looks really good. Thank you very much @1234somesh for an excellent work, I really like how the implementation looks.

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@pm-blanco pm-blanco added the bug Something isn't working label May 3, 2026
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LGTM

@pm-blanco pm-blanco merged commit 3728606 into pyMBE-dev:main May 3, 2026
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