ConfigSimulator¶

class mrsimulator.simulator.ConfigSimulator(*, name: str = None, description: str = None, label: str = None, property_units: Dict = {}, number_of_sidebands: mrsimulator.simulator.config.ConstrainedIntValue = 64, number_of_gamma_angles: mrsimulator.simulator.config.ConstrainedIntValue = 1, integration_volume: typing_extensions.Literal[octant, hemisphere] = 'octant', integration_density: mrsimulator.simulator.config.ConstrainedIntValue = 70, decompose_spectrum: typing_extensions.Literal[none, spin_system] = 'none', isotropic_interpolation: typing_extensions.Literal[linear, gaussian] = 'linear')¶

Bases: mrsimulator.utils.parseable.Parseable

The configurable attributes for the Simulator class used in simulation.

number_of_sidebands¶

Number of sidebands to evaluate in the simulation. The default value is 64. Value cannot be negative or zero.

Type: int (optional).

number_of_gamma_angles¶

Number of gamma angles averages in the simulation. The default value is 1. Value cannot be negative or zero.

Type: int (optional).

integration_volume¶

The spatial volume over which the spectral frequency integration/averaging is performed. The valid literals of this enumeration are

octant (default), and
hemisphere

Type: enum (optional).

integration_density¶

The integration/sampling density or equivalently the number of (alpha, beta) orientations over which the frequency spatial averaging is performed within the given volume. If \(n\) is the integration_density, then the total number of orientation is given as

(69)¶\[n_\text{octants} \frac{(n+1)(n+2)}{2} n_\gamma,\]

where \(n_\text{octants}\) is the number of octants in the given volume and \(n_\gamma\) is the number of gamma angles. The default value is 70.

Type: int (optional).

decompose_spectrum¶

The value specifies how a simulation result is decomposed into an array of spectra. The valid literals of this enumeration are

none (default): When the value is none, the resulting simulation is a single spectrum, which is an integration of the spectra over all spin systems.
spin_system: When the value is spin_system, the resulting simulation is an array of spectra, where each spectrum arises from a spin system within the Simulator object.

Type: enum (optional).

isotropic_interpolation¶

Interpolation scheme for isotropic binning. The valid literals are

linear (default): linear interpolation.
gaussian: Gaussian interpolation with sigma=0.25*bin_width.

Type: enum (optional).

Example

>>> a = Simulator()
>>> a.config.number_of_sidebands = 128
>>> a.config.number_of_gamma_angles = 10
>>> a.config.integration_density = 96
>>> a.config.integration_volume = 'hemisphere'
>>> a.config.decompose_spectrum = 'spin_system'

get_orientations_count()¶

Return the total number of orientations.

Example

>>> a = Simulator()
>>> a.config.integration_density = 20
>>> a.config.integration_volume = 'hemisphere'
>>> a.config.get_orientations_count() # (4 * 21 * 22 / 2) = 924
924

json(exclude={}, units=True) → dict¶

Parse the class object to a JSON compliant python dictionary object.

Parameters

exclude – Set of keys that will be excluded from the result.
units – If true, the attribute value is a physical quantity expressed as a string with a number and a unit, else a float.

Returns: dict

classmethod parse_dict_with_units(json_dict: dict)¶

Parse the physical quantity from a dictionary representation of the class object, where the physical quantity is expressed as a string with a number and a unit.

Parameters: json_dict (dict) – A required python dict object.

reduced_dict(exclude={}) → dict¶

Returns a reduced dictionary representation of the class object by removing all key-value pair corresponding to keys listed in the exclude argument, and keys with value as None.

Parameters: exclude – A list of keys to exclude from the dictionary.

Return: A dict.