Package specific_analyses :: Package model_free :: Module main :: Class Model_free_main
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Class Model_free_main

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Class containing functions specific to model-free analysis.

Instance Methods [hide private]
str or None
_are_mf_params_set(self, spin)
Test if the model-free parameter values are set.
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list of str
_assemble_param_names(self, model_type, spin_id=None)
Function for assembling a list of all the model parameter names.
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numpy array
_assemble_param_vector(self, spin=None, spin_id=None, sim_index=None, model_type=None)
Assemble the model-free parameter vector (as numpy array).
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numpy diagonal matrix
_assemble_scaling_matrix(self, num_params, model_type=None, spin=None, spin_id=None, scaling=True)
Create and return the scaling matrix.
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float
back_calc_ri(self, spin_index=None, ri_id=None, ri_type=None, frq=None)
Back-calculation of relaxation data from the model-free parameter values.
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_compare_objects(self, object_from, object_to, pipe_from, pipe_to)
Compare the contents of the two objects and raise RelaxErrors if they are not the same.
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float
_conv_factor_rex(self)
Calculate and return the Rex conversion factor.
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_create_model(self, model=None, equation=None, params=None, spin_id=None)
Function for creating a custom model-free model.
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_delete(self)
Delete all the model-free data.
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str or None
_determine_model_type(self)
Determine the global model type.
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str, list
_model_map(self, model)
Return the equation name and parameter list corresponding to the given model.
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_model_setup(self, model=None, equation=None, params=None, spin_id=None)
Function for updating various data structures depending on the model selected.
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_remove_tm(self, spin_id=None)
Remove local tm from the set of model-free parameters for the given spins.
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_select_model(self, model=None, spin_id=None)
Function for the selection of a preset model-free model.
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str
_units_rex(self)
Return the units for the Rex parameter.
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list of floats
create_mc_data(self, data_id=None)
Create the Monte Carlo Ri data.
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data_init(self, data_cont, sim=False)
Initialise the spin specific data structures.
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str
data_type(self, param=None)
Return the type of data, as a string, that the parameter should be.
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float
default_value(self, param)
The default model-free parameter values.
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deselect(self, model_info, sim_index=None)
Deselect models or simulations.
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duplicate_data(self, pipe_from=None, pipe_to=None, model_info=None, global_stats=False, verbose=True)
Duplicate the data specific to a single model-free model.
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bool
eliminate(self, name, value, model_info, args, sim=None)
Model-free model elimination, parameter by parameter.
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list of str
get_param_names(self, model_info=None)
Return a vector of parameter names.
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list of str
get_param_values(self, model_info=None, sim_index=None)
Return a vector of parameter values.
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bool
is_spin_param(self, name)
Determine whether the given parameter is spin specific.
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list of float
map_bounds(self, param, spin_id=None)
Create bounds for the OpenDX mapping function.
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str
model_desc(self, model_info)
Return a description of the model.
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int
model_loop(self)
Generator method for looping over the models (global or local).
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tuple of (int, int, float)
model_statistics(self, model_info=None, spin_id=None, global_stats=None)
Return the k, n, and chi2 model statistics.
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str
model_type(self)
Return the type of the model, either being 'local' or 'global'.
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int
num_instances(self)
Function for returning the number of instances.
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overfit_deselect(self, data_check=True, verbose=True)
Deselect spins which have insufficient data to support minimisation.
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set_error(self, model_info, index, error)
Set the parameter errors.
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set_param_values(self, param=None, value=None, spin_id=None, error=False, force=True)
Set the model-free parameter values.
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set_selected_sim(self, model_info, select_sim)
Set all simulation selection flags.
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set_update(self, param, spin)
Function to update the other model-free parameters.
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sim_init_values(self)
Initialise the Monte Carlo parameter values.
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list of float or float
sim_return_chi2(self, model_info, index=None)
Return the simulation chi-squared values.
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list of float
sim_return_param(self, model_info, index)
Return the array of simulation parameter values.
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list of int
sim_return_selected(self, model_info)
Return the array of selected simulation flags for the spin.
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bool
skip_function(self, model_info)
Skip certain data.
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Class Variables [hide private]
  default_value_doc = Desc_container("Model-free default values")
  return_data_name_doc = Desc_container("Model-free data type st...
  _table = uf_tables.add_table(label= "table: mf data type patte...
  set_doc = Desc_container("Model-free set details")
  write_doc = Desc_container("Model-free parameter writing detai...
  eliminate_doc = []
Method Details [hide private]

_are_mf_params_set(self, spin)

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Test if the model-free parameter values are set.

Parameters:
  • spin (SpinContainer instance) - The spin container object.
Returns: str or None
The name of the first parameter in the parameter list in which the corresponding parameter value is None. If all parameters are set, then None is returned.

_assemble_param_names(self, model_type, spin_id=None)

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Function for assembling a list of all the model parameter names.

Parameters:
  • model_type (str) - The model-free model type. This must be one of 'mf', 'local_tm', 'diff', or 'all'.
  • spin_id (str) - The spin identification string.
Returns: list of str
A list containing all the parameters of the model-free model.

_assemble_param_vector(self, spin=None, spin_id=None, sim_index=None, model_type=None)

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Assemble the model-free parameter vector (as numpy array).

If the spin argument is supplied, then the spin_id argument will be ignored.

Parameters:
  • spin (SpinContainer instance) - The spin data container.
  • spin_id (str) - The spin identification string.
  • sim_index (int) - The optional MC simulation index.
  • model_type (str or None) - The optional model type, one of 'all', 'diff', 'mf', or 'local_tm'.
Returns: numpy array
An array of the parameter values of the model-free model.

_assemble_scaling_matrix(self, num_params, model_type=None, spin=None, spin_id=None, scaling=True)

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Create and return the scaling matrix.

If the spin argument is supplied, then the spin_id argument will be ignored.

Parameters:
  • num_params (int) - The number of parameters in the model.
  • model_type (str) - The model type, one of 'all', 'diff', 'mf', or 'local_tm'.
  • spin (SpinContainer instance) - The spin data container.
  • spin_id (str) - The spin identification string.
Returns: numpy diagonal matrix
The diagonal and square scaling matrix.

back_calc_ri(self, spin_index=None, ri_id=None, ri_type=None, frq=None)

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Back-calculation of relaxation data from the model-free parameter values.

Parameters:
  • spin_index (int) - The global spin index.
  • ri_id (str) - The relaxation data ID string.
  • ri_type (str) - The relaxation data type.
  • frq (float) - The field strength.
Returns: float
The back calculated relaxation data value corresponding to the index.

_compare_objects(self, object_from, object_to, pipe_from, pipe_to)

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Compare the contents of the two objects and raise RelaxErrors if they are not the same.

Parameters:
  • object_from (any object) - The first object.
  • object_to (any object) - The second object.
  • pipe_from (str) - The name of the data pipe containing the first object.
  • pipe_to (str) - The name of the data pipe containing the second object.

_conv_factor_rex(self)

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Calculate and return the Rex conversion factor.

Returns: float
The Rex conversion factor.

_create_model(self, model=None, equation=None, params=None, spin_id=None)

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Function for creating a custom model-free model.

Parameters:
  • model (str) - The name of the model.
  • equation (str) - The equation type to use. The 3 allowed types are: 'mf_orig' for the original model-free equations with parameters {s2, te}; 'mf_ext' for the extended model-free equations with parameters {s2f, tf, s2, ts}; and 'mf_ext2' for the extended model-free equations with parameters {s2f, tf, s2s, ts}.
  • params (list of str) - A list of the parameters to include in the model. The allowed parameter names includes those for the equation type as well as chemical exchange 'rex', the bond length 'r', and the chemical shift anisotropy 'csa'.
  • spin_id (str) - The spin identification string.

_determine_model_type(self)

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Determine the global model type.

Returns: str or None
The name of the model type, which will be one of 'all', 'diff', 'mf', or 'local_tm'. If all parameters are fixed (and no spins selected), None is returned.

_model_map(self, model)

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Return the equation name and parameter list corresponding to the given model.

Parameters:
  • model (str) - The model-free model.
Returns: str, list
The equation type (either 'mf_orig' or 'mf_ext') and the model-free parameter list corresponding to the model.

_model_setup(self, model=None, equation=None, params=None, spin_id=None)

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Function for updating various data structures depending on the model selected.

Parameters:
  • model (str) - The name of the model.
  • equation (str) - The equation type to use. The 3 allowed types are: 'mf_orig' for the original model-free equations with parameters {s2, te}; 'mf_ext' for the extended model-free equations with parameters {s2f, tf, s2, ts}; and 'mf_ext2' for the extended model-free equations with parameters {s2f, tf, s2s, ts}.
  • params (list of str) - A list of the parameters to include in the model. The allowed parameter names includes those for the equation type as well as chemical exchange 'rex', the bond length 'r', and the chemical shift anisotropy 'csa'.
  • spin_id (str) - The spin identification string.

_remove_tm(self, spin_id=None)

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Remove local tm from the set of model-free parameters for the given spins.

Parameters:
  • spin_id (str or None) - The spin identification string.

_select_model(self, model=None, spin_id=None)

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Function for the selection of a preset model-free model.

Parameters:
  • model (str) - The name of the model.
  • spin_id (str) - The spin identification string.

_units_rex(self)

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Return the units for the Rex parameter.

Returns: str
The field strength dependent Rex units.

create_mc_data(self, data_id=None)

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Create the Monte Carlo Ri data.

Parameters:
  • data_id (str) - The spin identification string, as yielded by the base_data_loop() generator method.
Returns: list of floats
The Monte Carlo simulation data.

data_init(self, data_cont, sim=False)

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Initialise the spin specific data structures.

Parameters:
  • data_cont (SpinContainer instance) - The spin data container.
  • sim (bool) - The Monte Carlo simulation flag, which if true will initialise the simulation data structure.

data_type(self, param=None)

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Return the type of data, as a string, that the parameter should be.

Parameters:
  • param (list of str) - The parameter name.
Returns: str
The type of the parameter, as a string. I.e. 'int', 'float', 'str', 'bool', 'list of str', 'dict of bool', etc.

default_value(self, param)

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The default model-free parameter values.

Parameters:
  • param (str) - The model-free parameter.
Returns: float
The default value.

deselect(self, model_info, sim_index=None)

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Deselect models or simulations.

Parameters:
  • model_info (int) - The model index from model_loop(). This is zero for the global models or equal to the global spin index (which covers the molecule, residue, and spin indices).
  • sim_index (None or int) - The optional Monte Carlo simulation index. If None, then models will be deselected, otherwise the given simulation will.

duplicate_data(self, pipe_from=None, pipe_to=None, model_info=None, global_stats=False, verbose=True)

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Duplicate the data specific to a single model-free model.

Parameters:
  • pipe_from (str) - The data pipe to copy the data from.
  • pipe_to (str) - The data pipe to copy the data to.
  • model_info (int) - The model index from model_loop(). This is zero for the global models or equal to the global spin index (which covers the molecule, residue, and spin indices).
  • global_stats (bool) - The global statistics flag.
  • verbose (bool) - A flag which if True will cause info about each spin to be printed out as the sequence is generated.

eliminate(self, name, value, model_info, args, sim=None)

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Model-free model elimination, parameter by parameter.

Parameters:
  • name (str) - The parameter name.
  • value (float) - The parameter value.
  • model_info (int) - The model index from model_loop(). This is zero for the global models or equal to the global spin index (which covers the molecule, residue, and spin indices).
  • args (None or tuple of float) - The c1 and c2 elimination constant overrides.
  • sim (int) - The Monte Carlo simulation index.
Returns: bool
True if the model is to be eliminated, False otherwise.

get_param_names(self, model_info=None)

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Return a vector of parameter names.

Parameters:
  • model_info (int) - The model index from model_loop(). This is zero for the global models or equal to the global spin index (which covers the molecule, residue, and spin indices).
Returns: list of str
The vector of parameter names.

get_param_values(self, model_info=None, sim_index=None)

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Return a vector of parameter values.

Parameters:
  • model_info (int) - The model index from model_info(). This is zero for the global models or equal to the global spin index (which covers the molecule, residue, and spin indices).
  • sim_index (int) - The Monte Carlo simulation index.
Returns: list of str
The vector of parameter values.

is_spin_param(self, name)

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Determine whether the given parameter is spin specific.

Unless a diffusion parameter is encountered, this method will return true.

Parameters:
  • name (str) - The name of the parameter.
Returns: bool
If the parameter is a diffusion parameter, False I returned. Otherwise True is returned.

map_bounds(self, param, spin_id=None)

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Create bounds for the OpenDX mapping function.

Parameters:
  • param (str) - The name of the parameter to return the lower and upper bounds of.
  • spin_id (str) - The spin identification string.
Returns: list of float
The upper and lower bounds of the parameter.

model_desc(self, model_info)

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Return a description of the model.

Parameters:
  • model_info (int) - The model index from model_loop(). This is zero for the global models or equal to the global spin index (which covers the molecule, residue, and spin indices).
Returns: str
The model description.

model_loop(self)

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Generator method for looping over the models (global or local).

If the model type is 'all' or 'diff', then this yields the single value of zero. Otherwise the global spin index is yielded.

Returns: int
The model index. This is zero for the global models or equal to the global spin index (which covers the molecule, residue, and spin indices).

model_statistics(self, model_info=None, spin_id=None, global_stats=None)

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Return the k, n, and chi2 model statistics.

k - number of parameters. n - number of data points. chi2 - the chi-squared value.

Parameters:
  • model_info (int) - The model index from model_loop(). This is zero for the global models or equal to the global spin index (which covers the molecule, residue, and spin indices).
  • spin_id (None or str) - The spin identification string. Either this or the instance keyword argument must be supplied.
  • global_stats (None or bool) - A parameter which determines if global or local statistics are returned. If None, then the appropriateness of global or local statistics is automatically determined.
Returns: tuple of (int, int, float)
The optimisation statistics, in tuple format, of the number of parameters (k), the number of data points (n), and the chi-squared value (chi2).

model_type(self)

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Return the type of the model, either being 'local' or 'global'.

Returns: str
The model type, one of 'local' or 'global'.

num_instances(self)

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Function for returning the number of instances.

Returns: int
The number of instances used for optimisation. Either the number of spins if the local optimisations are setup ('mf' and 'local_tm'), or 1 for the global models.

overfit_deselect(self, data_check=True, verbose=True)

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Deselect spins which have insufficient data to support minimisation.

Parameters:
  • data_check (bool) - A flag to signal if the presence of base data is to be checked for.
  • verbose (bool) - A flag which if True will allow printouts.

set_error(self, model_info, index, error)

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Set the parameter errors.

Parameters:
  • model_info (int) - The model index from model_loop(). This is zero for the global models or equal to the global spin index (which covers the molecule, residue, and spin indices).
  • index (int) - The index of the parameter to set the errors for.
  • error (float) - The error value.

set_param_values(self, param=None, value=None, spin_id=None, error=False, force=True)

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Set the model-free parameter values.

Parameters:
  • param (list of str) - The parameter name list.
  • value (list) - The parameter value list.
  • spin_id (None or str) - The spin identification string, only used for spin specific parameters.
  • error (bool) - A flag which if True will allow the parameter errors to be set instead of the values.
  • force (bool) - A flag which if True will cause current values to be overwritten. If False, a RelaxError will raised if the parameter value is already set.

set_selected_sim(self, model_info, select_sim)

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Set all simulation selection flags.

Parameters:
  • model_info (int) - The model index from model_loop(). This is zero for the global models or equal to the global spin index (which covers the molecule, residue, and spin indices).
  • select_sim (bool) - The selection flags.

set_update(self, param, spin)

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Function to update the other model-free parameters.

Parameters:
  • param (str) - The name of the parameter which has been changed.
  • spin (SpinContainer) - The SpinContainer object.

sim_return_chi2(self, model_info, index=None)

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Return the simulation chi-squared values.

Parameters:
  • model_info (int) - The model index from model_loop(). This is zero for the global models or equal to the global spin index (which covers the molecule, residue, and spin indices).
  • index (int) - The optional simulation index.
Returns: list of float or float
The list of simulation chi-squared values. If the index is supplied, only a single value will be returned.

sim_return_param(self, model_info, index)

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Return the array of simulation parameter values.

Parameters:
  • model_info (int) - The model index from model_loop(). This is zero for the global models or equal to the global spin index (which covers the molecule, residue, and spin indices).
  • index (int) - The index of the parameter to return the array of values for.
Returns: list of float
The array of simulation parameter values.

sim_return_selected(self, model_info)

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Return the array of selected simulation flags for the spin.

Parameters:
  • model_info (int) - The model index from model_loop(). This is zero for the global models or equal to the global spin index (which covers the molecule, residue, and spin indices).
Returns: list of int
The array of selected simulation flags.

skip_function(self, model_info)

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Skip certain data.

Parameters:
  • model_info (int) - The model index from model_loop(). This is zero for the global models or equal to the global spin index (which covers the molecule, residue, and spin indices).
Returns: bool
True if the data should be skipped, False otherwise.

Class Variable Details [hide private]

return_data_name_doc

Value:
Desc_container("Model-free data type string matching patterns")

_table

Value:
uf_tables.add_table(label= "table: mf data type patterns", caption= "M\
odel-free data type string matching patterns.")

write_doc

Value:
Desc_container("Model-free parameter writing details")