laue_dials.predict

Introduction

This script predicts reflections for integration using a refined geometry experiment and reflection file.

This program takes a refined geometry experiment and reflection file, builds a DIALS experiment list and reflection table, and predicts the feasible set of reflections on the detector for integration using the refined geometry.

The output is a predicted reflection table (predicted.refl), which contains the necessary information for the integrator to locate predicted spots and integrate them.

Examples:

laue.predict [options] poly_refined.expt poly_refined.refl

Basic parameters

output {
  reflections = 'predicted.refl'
  log = 'laue.predict.log'
}
nproc = 1
wavelengths {
  lam_min = None
  lam_max = None
}
reciprocal_grid {
  d_min = None
}
cutoff_log_probability = 0.

Full parameter definitions

output {
  reflections = 'predicted.refl'
    .help = "The output reflection table filename."
    .type = str
  log = 'laue.predict.log'
    .help = "The log filename."
    .type = str
}
nproc = 1
  .help = "Number of parallel processes to run"
  .type = int(allow_none=True)
wavelengths {
  lam_min = None
    .help = "Minimum wavelength for beam spectrum"
    .type = float(value_min=0.1, allow_none=True)
  lam_max = None
    .help = "Maximum wavelength for beam spectrum"
    .type = float(value_min=0.2, allow_none=True)
}
reciprocal_grid {
  d_min = None
    .help = "Minimum d-spacing for reflecting planes"
    .type = float(value_min=0.1, allow_none=True)
}
cutoff_log_probability = 0.
  .help = "The cutoff threshold for removing unlikely reflections"
  .type = float(allow_none=True)