Package specific_analyses :: Package relax_disp :: Module nessy
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Module nessy

source code

Functions for interfacing with Michael Bieri's NESSY program.

Classes [hide private]
  Nessy_data
Functions [hide private]
 
nessy_input(file='save.NESSY', dir=None, spin_id=None, force=False)
Create the NESSY input files.
source code
 
write_cpmg_datasets(file=None, data=None, ei=0)
Create the NESSY CPMG datasets.
source code
 
write_experiment_setup(file=None, data=None, ei=0)
Create the NESSY experimental setup entries.
source code
 
write_program_setup(file=None, dir=None, data=None)
Create the NESSY setup entries at the start of the file.
source code
 
write_sequence(file=None, data=None, ei=0)
Create the NESSY sequence entry.
source code
 
write_spinlock_datasets(file=None, data=None, ei=0)
Create the NESSY R1rho datasets.
source code
Variables [hide private]
  __package__ = 'specific_analyses.relax_disp'

Imports: getcwd, RelaxError, RelaxNoSequenceError, isNaN, mkdir_nofail, open_write_file, periodic_table, check_pipe, get_frequencies, exists_mol_res_spin_data, spin_loop, find_intensity_keys, loop_exp_frq_offset, loop_exp_frq_point_time, loop_point


Function Details [hide private]

nessy_input(file='save.NESSY', dir=None, spin_id=None, force=False)

source code 

Create the NESSY input files.

Parameters:
  • dir (str or None) - The optional directory to place the files into. If None, then the files will be placed into the current directory.
  • binary (str) - The name of the CPMGFit binary file. This can include the path to the binary.
  • spin_id (str) - The spin ID string to restrict the file creation to.
  • force (bool) - A flag which if True will cause all pre-existing files to be overwritten.

write_cpmg_datasets(file=None, data=None, ei=0)

source code 

Create the NESSY CPMG datasets.

Parameters:
  • file (file object) - The file object to write to.
  • data (Nessy_data instance) - The NESSY data object.
  • ei (int) - The index of the experiment to output.

write_experiment_setup(file=None, data=None, ei=0)

source code 

Create the NESSY experimental setup entries.

Parameters:
  • file (file object) - The file object to write to.
  • data (Nessy_data instance) - The NESSY data object.
  • ei (int) - The index of the experiment to output.

write_program_setup(file=None, dir=None, data=None)

source code 

Create the NESSY setup entries at the start of the file.

Parameters:
  • file (file object) - The file object to write to.
  • dir (str or None) - The optional directory to place the files into. If None, then the files will be placed into the current directory.
  • data (Nessy_data instance) - The NESSY data object.

write_sequence(file=None, data=None, ei=0)

source code 

Create the NESSY sequence entry.

Parameters:
  • file (file object) - The file object to write to.
  • data (Nessy_data instance) - The NESSY data object.
  • ei (int) - The index of the experiment to output.

write_spinlock_datasets(file=None, data=None, ei=0)

source code 

Create the NESSY R1rho datasets.

Parameters:
  • file (file object) - The file object to write to.
  • data (Nessy_data instance) - The NESSY data object.
  • ei (int) - The index of the experiment to output.