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Updating the helical fitting code #29

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@cwalker7 cwalker7 commented Feb 17, 2021

Description

Starting point for making updates to the helical fitting tool which uses the kHelios fortran package.

Todos

  • Added a bunch of input options for get_helical_parameters() so we can input the kHelios path, other kHelios parameters
  • Added option for using pdb or dcd structure file rather than the positions stored in cgmodel
  • Make everything here work with cgmodel=None
  • Error handling for when kHelios is not found/installed
  • Update examples folder
  • Add tests (at least for the parts which don't run kHelios)

Status

  • Ready to go

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