Module nessy
source code
Functions for interfacing with Michael Bieri's NESSY program.
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__package__ = ' specific_analyses.relax_disp '
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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
nessy_input(file=' save.NESSY ' ,
dir=None,
spin_id=None,
force=False)
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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.
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write_cpmg_datasets(file=None,
data=None,
ei=0)
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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.
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write_experiment_setup(file=None,
data=None,
ei=0)
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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.
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write_program_setup(file=None,
dir=None,
data=None)
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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.
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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.
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write_spinlock_datasets(file=None,
data=None,
ei=0)
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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.
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