Package auto_analyses :: Module noe :: Class NOE_calc
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Class NOE_calc

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Instance Methods [hide private]
 
__init__(self, pipe_name=None, pipe_bundle=None, file_root='noe', results_dir=None, save_state=True)
Perform relaxation curve fitting.
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run(self)
Set up and run the NOE analysis.
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check_vars(self)
Check that the user has set the variables correctly.
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Method Details [hide private]

__init__(self, pipe_name=None, pipe_bundle=None, file_root='noe', results_dir=None, save_state=True)
(Constructor)

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Perform relaxation curve fitting.

To use this auto-analysis, a data pipe with all the required data needs to be set up. This data pipe should contain the following:

  • All the spins loaded.
  • Unresolved spins deselected.
  • The NOE peak intensities from the saturated and reference spectra.
  • Either the baseplane noise RMSD values should be set or replicated spectra loaded.
Parameters:
  • pipe_name (str) - The name of the data pipe containing all of the data for the analysis.
  • pipe_bundle (str) - The data pipe bundle to associate all spawned data pipes with.
  • file_root (str) - File root of the output filea.
  • results_dir (str) - The directory where results files are saved.
  • save_state (bool) - A flag which if True will cause a relax save state to be created at the end of the analysis.