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Simplify and tweak the functionalities for MT-REXEE #60

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wehs7661 opened this issue Sep 11, 2024 · 1 comment
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Simplify and tweak the functionalities for MT-REXEE #60

wehs7661 opened this issue Sep 11, 2024 · 1 comment
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enhancement New feature or request

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@wehs7661
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Some MT-REXEE functionalities introduced by PR #57 / #58 can probably be simplified or moved to better places. Below are a few scenarios in which we should probably consider making some changes:

  • Functions like perform_shift_1D, perform_shift_2D. and perform_shift_3D in coordinate_swap.py are similar to each and can be combined.
  • Functions like read_top in coordinate_swwap.py should be probably moved to gmx_parser.
  • Functions like compute_angle should probably be converted to internal functions.

Note that it might be better to make these changes after we finish developing unit tests for MT-REXEE functionalities, i.e., after we close PR #59.

@wehs7661 wehs7661 self-assigned this Sep 11, 2024
@wehs7661 wehs7661 added the enhancement New feature or request label Sep 11, 2024
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Closing this since the issue has been addressed in PR #58 by @ajfriedman22.

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