Algorithm: CrystallographicInfoAlgorithm

Description:

This algorithm ingests Crystallography information from a CIF file or a provided crystallography JSON string. It generates unique reflections by parsing in a mantid CrystalStructure object. Then given a specified d-spacing range, it calculates the d-values and structure factors (F^2), and packages this information into a CrystallographicInfo object.

Expected Inputs:

  1. CifPath: - Type: String - Direction: Input - Property Mode: Mandatory - Description: Path to the CIF file containing crystallographic information.

  2. Crystallography: - Type: String - Direction: InOut - Property Mode: Mandatory - Description: SNAPRed DAO pydantic object containing crystallographic information.

  3. dMin: - Type: Float - Direction: Input - Property Mode: Mandatory - Description: Minimum d-spacing for reflection generation. Default value is set from configuration.

  4. dMax: - Type: Float - Direction: Input - Property Mode: Mandatory - Description: Maximum d-spacing for reflection generation. Default value is set from configuration.

Expected Outputs:

  1. CrystalInfo: - Type: String - Direction: Output - Property Mode: Optional - Description: JSON string containing the extracted crystallographic information.