atomscale.results.xps.XPSResult#

class atomscale.results.xps.XPSResult(data_id: UUID | str, xps_id: UUID | str, binding_energies: list[float], intensities: list[float], predicted_composition: dict[str, float], detected_peaks: list[dict], elements_manually_set: bool, collected_datetime: str | None = None)[source]

Bases: MSONable

XPS result

Parameters:

  • data_id (UUID | str) – Data ID for the entry in the data catalogue.

  • xps_id (UUID | str) – Unique ID for this specific XPS result.

  • binding_energies (list[float]) – List of binding energy values in eV.

  • intensities (list[float]) – List of intensity values.

  • predicted_composition (dict[str, float]) – Mapping between element symbols and predicted fractional composition values.

  • detected_peaks (list[dict]) – List of detected peaks, each a dict describing one peak’s binding energy, element, and orbital type (plus derived quantities such as peak area).

  • elements_manually_set (bool) – Whether the elements represented in the predicted composition were manually specified by the user.

  • collected_datetime (str | None) – Datetime when the data was collected.

__init__(data_id: UUID | str, xps_id: UUID | str, binding_energies: list[float], intensities: list[float], predicted_composition: dict[str, float], detected_peaks: list[dict], elements_manually_set: bool, collected_datetime: str | None = None)[source]

XPS result

Parameters:

  • data_id (UUID | str) – Data ID for the entry in the data catalogue.

  • xps_id (UUID | str) – Unique ID for this specific XPS result.

  • binding_energies (list[float]) – List of binding energy values in eV.

  • intensities (list[float]) – List of intensity values.

  • predicted_composition (dict[str, float]) – Mapping between element symbols and predicted fractional composition values.

  • detected_peaks (list[dict]) – List of detected peaks, each a dict describing one peak’s binding energy, element, and orbital type (plus derived quantities such as peak area).

  • elements_manually_set (bool) – Whether the elements represented in the predicted composition were manually specified by the user.

  • collected_datetime (str | None) – Datetime when the data was collected.

Methods

__init__(data_id, xps_id, binding_energies, ...)

XPS result

as_dict()

A JSON serializable dict representation of an object.

from_dict(d)

Reconstruct an MSONable object from a dict.

get_plot()

Get plot of X-ray Photoelectron Spectrum

load(file_path)

Load an instance from a JSON file written by save().

save(json_path[, mkdir, json_kwargs, ...])

Serialize the instance to JSON on disk, pickling fields if needed.

to_json()

Returns a json string representation of the MSONable object.

unsafe_hash()

Return a hash of the current object.

validate_monty_v1(_MSONable__input_value)

Pydantic validator with correct signature for pydantic v1.x.

validate_monty_v2(_MSONable__input_value, _)

Pydantic validator with correct signature for pydantic v2.x.

Attributes

REDIRECT

get_plot() → Figure[source]

Get plot of X-ray Photoelectron Spectrum

Returns:

Matplotlib Figure object containing plot data

Return type:

(Figure)

as_dict() → dict

A JSON serializable dict representation of an object.

Return type:

dict

classmethod from_dict(d: dict) → MSONable

Reconstruct an MSONable object from a dict.

Parameters:

d (dict) – Dict representation.

Return type:

MSONable

Returns:

MSONable class.

classmethod load(file_path: PathLike | str) → MSONable

Load an instance from a JSON file written by save().

Parameters:

file_path (PathLike | str) – The JSON file to load from.

Return type:

MSONable

Returns:

An instance of the class being reloaded.

save(json_path: PathLike | str, mkdir: bool = True, json_kwargs: dict | None = None, pickle_kwargs: dict | None = None, strict: bool = True) → None

Serialize the instance to JSON on disk, pickling fields if needed.

For a fully MSONable class, only {save_dir}/class.json is written. For a partially MSONable class, non-serializable attributes are pickled individually into the same directory, keeping the JSON portion readable.

Parameters:

  • json_path (PathLike | str) – The file to which to save the JSON object. A pickled companion file with the same stem but a different extension may also be written if the class is not entirely MSONable.

  • mkdir (bool) – If True, create the target directory (including parents).

  • json_kwargs (dict | None) – Keyword arguments forwarded to the JSON serializer.

  • pickle_kwargs (dict | None) – Keyword arguments forwarded to pickle.dump.

  • strict (bool) – If True, refuse to overwrite existing files.

Return type:

None

to_json() → str

Returns a json string representation of the MSONable object.

Return type:

str

unsafe_hash() → Any

Return a hash of the current object.

This uses a generic but low performance method of converting the object to a dictionary, flattening any nested keys, and then performing a hash on the resulting object.

Return type:

Any

classmethod validate_monty_v1(_MSONable__input_value)

Pydantic validator with correct signature for pydantic v1.x.

classmethod validate_monty_v2(_MSONable__input_value, _)

Pydantic validator with correct signature for pydantic v2.x.