Class Jw_mapping

Instance Methods

__init__(self, relax)
Class containing functions specific to reduced spectral density mapping.

calculate(self, run=None, print_flag=1, sim_index=None)
Calculation of the spectral density values.

data_init(self, name)
Function for returning an initial data structure corresponding to 'name'.

data_names(self)
Function for returning a list of names of data structures.

default_value(self, param)
Reduced spectral density mapping default values ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

get_data_name(self, name)
Reduced spectral density mapping data type string matching patterns ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

num_instances(self, run=None)
Function for returning the number of instances.

return_value(self, run, i, data_type)
Function for returning the value and error corresponding to 'data_type'.

set(self, run=None, value=None, error=None, data_type=None, index=None)
Reduced spectral density mapping set details ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

set_frq(self, run=None, frq=None)
Function for selecting which relaxation data to use in the J(w) mapping.

set_error(self, run, instance, index, error)
Function for setting parameter errors.

sim_return_param(self, run, instance, index)
Function for returning the array of simulation parameter values.

write_columnar_line(self, file=None, num=None, name=None, select=None, data_set=None, nucleus=None, wH=None, j0=None, jwx=None, jwh=None, r=None, csa=None, ri_labels=None, remap_table=None, frq_labels=None, frq=None, ri=None, ri_error=None)
Function for printing a single line of the columnar formatted results.

write_columnar_results(self, file, run)
Function for printing the results into a file.

Inherited from base_class.Common_functions: initialise_data, return_data, return_error, sim_pack_data

Method Details

__init__(self, relax)
(Constructor)

Class containing functions specific to reduced spectral density mapping.

Overrides: base_class.Common_functions.__init__

data_names(self)

Function for returning a list of names of data structures.

Description
~~~~~~~~~~~

r:  Bond length.

csa:  CSA value.

j0:  Spectral density value at 0 MHz.

jwx:  Spectral density value at the frequency of the heteronucleus.

jwh:  Spectral density value at the frequency of the heteronucleus.

default_value(self, param)

Reduced spectral density mapping default values
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

_______________________________________________________________________________________
|                                       |              |                              |
| Data type                             | Object name  | Value                        |
|_______________________________________|______________|______________________________|
|                                       |              |                              |
| Bond length                           | r            | 1.02 * 1e-10                 |
|_______________________________________|______________|______________________________|
|                                       |              |                              |
| CSA                                   | csa          | -170 * 1e-6                  |
|_______________________________________|______________|______________________________|

get_data_name(self, name)

Reduced spectral density mapping data type string matching patterns
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

____________________________________________________________________________________________
|                        |              |                                                  |
| Data type              | Object name  | Patterns                                         |
|________________________|______________|__________________________________________________|
|                        |              |                                                  |
| Bond length            | r            | '^r$' or '[Bb]ond[ -_][Ll]ength'                 |
|________________________|______________|__________________________________________________|
|                        |              |                                                  |
| CSA                    | csa          | '^[Cc][Ss][Aa]$'                                 |
|________________________|______________|__________________________________________________|

set(self, run=None, value=None, error=None, data_type=None, index=None)

Reduced spectral density mapping set details
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

In reduced spectral density mapping, only two values can be set, the bond length and CSA
value.  These must be set prior to the calculation of spectral density values.