Module cpmgfit
source code
Functions for interfacing with Art Palmer's CPMGFit program.
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__package__ = 'specific_analyses.relax_disp' |
Imports:
dep_check,
pi,
F_OK,
access,
chmod,
sep,
S_IRGRP,
S_IROTH,
S_IRWXU,
PIPE,
Popen,
sys,
RelaxError,
RelaxDirError,
RelaxFileError,
RelaxNoSequenceError,
mkdir_nofail,
open_write_file,
test_binary,
periodic_table,
check_pipe,
get_frequencies,
exists_mol_res_spin_data,
spin_loop,
loop_exp_frq_offset_point,
return_param_key_from_data
cpmgfit_execute(dir=None,
binary='cpmgfit',
force=False)
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Execute CPMGFit for each spin input file.
- Parameters:
dir (str or None) - The directory where the input files are located. If None, this
defaults to the dispersion model name in lowercase.binary (str) - The name of the CPMGFit binary file. This can include the path
to the binary.force (bool) - A flag which if True will cause any pre-existing files to be
overwritten by CPMGFit.
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cpmgfit_input(dir=None,
binary='cpmgfit',
spin_id=None,
force=False)
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Create the CPMGFit input files.
- Parameters:
dir (str or None) - The optional directory to place the files into. If None, then
the files will be placed into a directory named after the
dispersion model.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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create_spin_input(function=None,
spin=None,
spin_id=None,
dir=None)
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Generate the CPMGFit file for the given spin.
- Parameters:
function (str) - The CPMGFit model or function name.spin (SpinContainer instance) - The spin container to generate the input file for.spin_id (str) - The spin ID string corresponding to the spin container.dir (str or None) - The directory to place the file into. - Returns: str
- The name of the file created.
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Generate the unique file name for the given spin ID.
- Parameters:
spin_id (str) - The spin ID string.output - A flag which if True will cause the CPMGFit output rather than
input name to be returned. - Returns: str
- The file name.
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Translate the dispersion model from relax notation to CPMGFit
notation.
- Returns: str
- The CPMGFit model name.
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