DiffractionCalibrationRequest Class Documentation

DiffractionCalibrationRequest is a Pydantic model meticulously designed to initiate the diffraction calibration process for specific runs. By benchmarking against established crystallographic data typically sourced from CIF files, this class ensures a detailed and precise calibration framework. It incorporates essential parameters such as runNumber, calibrantSamplePath, and the targeted focusGroup, alongside operational settings and calibration parameters to optimize the calibration process. Pre-configured default values from the system configuration underpin these parameters

Attributes:

  • runNumber (str): Specifies the identifier of the run to be calibrated, serving as a critical reference throughout the calibration process.

  • calibrantSamplePath (str): Points to the path of the crystallographic data file (CIF file), providing a standard against which the run data will be calibrated.

  • focusGroup (FocusGroup): Identifies the focus group involved in the calibration, enabling targeted calibration efforts within specific segments of the data.

  • useLiteMode (bool): When set to true, activates a simplified processing mode designed to minimize computational resource usage while maintaining calibration effectiveness.

  • crystalDMin (float, default=Config[“constants.CrystallographicInfo.dMin”]): Defines the minimum crystallographic d-spacing considered in the calibration, based on system configuration defaults.

  • crystalDMax (float, default=Config[“constants.CrystallographicInfo.dMax”]): Sets the maximum crystallographic d-spacing for the calibration, adhering to predefined system configurations.

  • peakFunction (SymmetricPeakEnum, default=SymmetricPeakEnum[Config[“calibration.diffraction.peakFunction”]]): Specifies the peak function model to be used in calibration, chosen from allowed peak types within system configurations.

  • convergenceThreshold (float, default=Config[“calibration.diffraction.convergenceThreshold”]): Establishes the threshold for calibration convergence, guiding the precision and termination of the calibration process.

  • nBinsAcrossPeakWidth (int, default=Config[“calibration.diffraction.nBinsAcrossPeakWidth”]): Specifies the number of bins to distribute across the peak width in the diffraction pattern, affecting peak resolution.

  • maximumOffset (float, default=Config[“calibration.diffraction.maximumOffset”]): Limits the maximum allowable calibration offset, ensuring calibration adjustments remain within acceptable bounds.