XRD

XRDBlock ¶

XRDBlock(item_id: str | None = None, init_data: dict | None = None, unique_id: str | None = None)

Bases: DataBlock

Parameters:

Name	Type	Description	Default
`item_id`	`str \| None`	The item to which the block is attached.	`None`
`init_data`	`dict \| None`	A dictionary of data to initialise the block with.	`None`
`unique_id`	`str \| None`	A unique id for the block, used in the DOM and database.	`None`

accepted_file_extensions ¶

accepted_file_extensions = ('.xrdml', '.xy', '.dat', '.xye', '.rasx', '.cif', '.raw', '.brml')

A list of file extensions that the block will attempt to read.

block_db_model ¶

block_db_model = DataBlockResponse

block_id ¶

block_id = unique_id or generate_random_id()

blocktype ¶

blocktype = 'xrd'

A short (unique) string key specifying the type of block.

data ¶

data = {'item_id': item_id, 'blocktype': self.blocktype, 'block_id': self.block_id, None: self.defaults}

defaults ¶

defaults = {'wavelength': 1.5406}

Any default values that should be set if they are not supplied during block init.

description ¶

description = 'Visualize XRD patterns and perform simple baseline corrections.'

A longer description outlining the purpose and capability of the block.

multi_file ¶

multi_file = True

Whether this block can accept multiple files as input.

name ¶

name = 'Powder XRD'

The human-readable block name specifying which technique or file format it pertains to.

plot_functions ¶

plot_functions

A list of methods that will generate plots for this block.

version ¶

version: str = __version__

The implementation version of this particular block.

event_names ¶

event_names() -> set[str]

Return a list of event names supported by this block.

events_by_name ¶

events_by_name() -> dict[str, Callable]

Returns a dict of registered events for this block.

from_web ¶

from_web(data: dict, stored_data: dict | None = None)

Initialise the block state from data passed via web request with a given item and block ID.

Parameters:

Name	Type	Description	Default
`data`	`dict`	The block data to initialiaze the block with.	required
`stored_data`	`dict \| None`	The stored database state of the block, if any, used to preserve server-authoritative fields that cannot be set from the web.	`None`

generate_xrd_plot ¶

generate_xrd_plot(filenames: list[str | Path] | None = None) -> None

Generate a Bokeh plot potentially containing multiple XRD patterns.

If no filenames are passed directly, the files to plot are taken from the file_ids set in the block data, falling back to the legacy single file_id if present.

load_pattern ¶

load_pattern(location: str | Path, wavelength: float | None = None) -> tuple[DataFrame, list[str], dict]

Load the XRD pattern at the given file location, returning a DataFrame with the pattern data, a list of y-axis options for plotting and a dictionary of peak metadata, if present.

Parameters:

Name	Type	Description	Default
`location`	`str \| Path`	The file location of the XRD pattern.	required
`wavelength`	`float \| None`	The wavelength of the X-ray source. Defaults to CuKa.	`None`

null_event ¶

null_event(**kwargs)

A null debug event that does nothing but logs its kwargs and overwrites the data dict with the args.

process_events ¶

process_events(events: list[dict] | dict)

Handle any supported events passed to the block.

set_wavelength ¶

set_wavelength(wavelength: float | str | None)

to_db ¶

to_db() -> dict

returns a dictionary with the data for this block, ready to be input into mongodb

to_web ¶

to_web() -> dict[str, Any]

Returns a JSON serializable dictionary to render the data block on the web.

update_from_web ¶

update_from_web(data: dict, stored_data: dict | None = None)

Update the block with validated data received from a web request. Will strip any fields that are "computed" or otherwise not controllable by the user, restoring their stored database values where available.

Parameters:

Name	Type	Description	Default
`data`	`dict`	A dictionary of data to update the block with.	required
`stored_data`	`dict \| None`	The stored database state of the block, if any.	`None`