Class Results

Class containing methods specific to the model-free results files.

Instance Methods

str _determine_version(self, file_data, verbosity=1)
Determine which relax version the results file belongs to.

_fix_params(self, spin_line, col, verbosity=1)
Fix certain parameters depending on the model type.

_generate_sequence(self, spin_line, col, verbosity=1)
Generate the sequence.

_load_model_free_data(self, spin_line, col, data_set, spin, spin_id, verbosity=1)
Read the model-free data for the spin.

_load_relax_data(self, spin_line, col, data_set, spin, verbosity=1)
Load the relaxation data.

bool _load_structure(self, spin_line, col, verbosity=1)
Load the structure back into the current data pipe.

_read_1_2_results(self, file_data, verbosity=1)
Read the relax 1.2 model-free results file.

dictionary of int _read_1_2_col_numbers(self, header)
Determine the column indices from the header line.

_read_1_2_set_diff_tensor(self, spin_line, col, data_set, verbosity=1, sim_num=None)
Set up the diffusion tensor.

_set_xh_vect(self, spin_line, col, spin, spin_id1=None, spin_id2=None, verbosity=1)
Set the unit vectors.

read_columnar_results(self, file_data, verbosity=1)
Read the columnar formatted model-free results file.

Method Details

_determine_version(self, file_data, verbosity=1)

Determine which relax version the results file belongs to.

Parameters:

• file_data (list of lists of str) - The processed results file data.
• verbosity (int) - A variable specifying the amount of information to print. The higher the value, the greater the verbosity.

Returns: str

The relax version number.

Raises:

• RelaxError - If the relax version the model-free results file belongs to cannot be determined.

_fix_params(self, spin_line, col, verbosity=1)

Fix certain parameters depending on the model type.

Parameters:

• spin_line (list of str) - The line of data for a single spin.
• col (dict of int) - The column indices.
• verbosity (int) - A variable specifying the amount of information to print. The higher the value, the greater the verbosity.

_generate_sequence(self, spin_line, col, verbosity=1)

Generate the sequence.

Parameters:

• spin_line (list of str) - The line of data for a single spin.
• col (dict of int) - The column indices.
• verbosity (int) - A variable specifying the amount of information to print. The higher the value, the greater the verbosity.

_load_model_free_data(self, spin_line, col, data_set, spin, spin_id, verbosity=1)

Read the model-free data for the spin.

Parameters:

• spin_line (list of str) - The line of data for a single spin.
• col (dict of int) - The column indices.
• data_set (str) - The data set type, one of 'value', 'error', or 'sim_xxx' (where xxx is a number).
• spin (SpinContainer instance) - The spin container.
• spin_id (str) - The spin identification string.
• verbosity (int) - A variable specifying the amount of information to print. The higher the value, the greater the verbosity.

_load_relax_data(self, spin_line, col, data_set, spin, verbosity=1)

Load the relaxation data.

Parameters:

• spin_line (list of str) - The line of data for a single spin.
• col (dict of int) - The column indices.
• data_set (str) - The data set type, one of 'value', 'error', or 'sim_xxx' (where xxx is a number).
• spin (SpinContainer instance) - The spin container.
• verbosity (int) - A variable specifying the amount of information to print. The higher the value, the greater the verbosity.

_load_structure(self, spin_line, col, verbosity=1)

Load the structure back into the current data pipe.

Parameters:

• spin_line (list of str) - The line of data for a single spin.
• col (dict of int) - The column indices.
• verbosity (int) - A variable specifying the amount of information to print. The higher the value, the greater the verbosity.

Returns: bool

True if the structure was loaded, False otherwise.

_read_1_2_results(self, file_data, verbosity=1)

Read the relax 1.2 model-free results file.

Parameters:

• file_data (list of lists of str) - The processed results file data.
• verbosity (int) - A variable specifying the amount of information to print. The higher the value, the greater the verbosity.

_read_1_2_col_numbers(self, header)

Determine the column indices from the header line.

Parameters:

• header (list of str) - The header line.

Returns: dictionary of int

The column indices.

_read_1_2_set_diff_tensor(self, spin_line, col, data_set, verbosity=1, sim_num=None)

Set up the diffusion tensor.

Parameters:

• spin_line (list of str) - The line of data for a single spin.
• col (dict of int) - The column indices.
• data_set (str) - The data set type, one of 'value', 'error', or 'sim_xxx' (where xxx is a number).
• verbosity (int) - A variable specifying the amount of information to print. The higher the value, the greater the verbosity.
• sim_num (int or None) - The Monte Carlo simulation index.

_set_xh_vect(self, spin_line, col, spin, spin_id1=None, spin_id2=None, verbosity=1)

Set the unit vectors.

Parameters:

• spin_line (list of str) - The line of data for a single spin.
• col (dict of int) - The column indices.
• spin (SpinContainer instance) - The spin container.
• spin_id1 (str) - The ID string of the first spin.
• spin_id2 (str) - The ID string of the second spin.
• verbosity (int) - A variable specifying the amount of information to print. The higher the value, the greater the verbosity.

read_columnar_results(self, file_data, verbosity=1)

Read the columnar formatted model-free results file.

Parameters:

• file_data (list of lists of str) - The processed results file data.
• verbosity (int) - A variable specifying the amount of information to print. The higher the value, the greater the verbosity.