pyextal.jaxMultipole.report

Tables and files describing a multipole fit.

  • parameter_table() – per site: populations and the net charge q = Z - P_c - sum P_v - P00, kappa, kappa’, the P_lm, the U_ij with their principal values (so a 4/mmm oxygen reads as U_par/U_perp whatever the setting), U_eq; refined values with esd, fixed ones marked.

  • residual_table() – observed and calculated values per reflection, and for electron data the same difference expressed as X-ray F (dF = -pi Omega s^2 dU / (gamma M), exact under the model’s ADPs).

  • iam_table() – the engine’s Cromer-Mann IAM against the bank’s Dirac-Fock IAM for a reflection list: the bias every unrefined beam in a Bloch refinement carries.

  • save_json() – everything above, machine-readable.

Functions

site_values(result, model)

Per-site dictionaries of values, esds and refinement status.

parameter_table(result, model[, show_zero])

A readable table of the refined model.

residual_table(result, model[, sort])

Per-reflection observed vs calculated, as rows of dicts and as text.

iam_table(crystal, hkl[, bank])

Engine (Cromer-Mann, Z_eff) against bank (Dirac-Fock, Z) IAM Ug.

ladder_table(steps)

Text for a list of (name, FitResult, hamilton-dict or None).

save_json(path, result, model[, settings, ladder])

Writes the fit -- parameters, covariance, residuals, model set-up -- as JSON.

Module Contents

pyextal.jaxMultipole.report.site_values(result, model)

Per-site dictionaries of values, esds and refinement status.

pyextal.jaxMultipole.report.parameter_table(result, model, show_zero=False)

A readable table of the refined model.

pyextal.jaxMultipole.report.residual_table(result, model, sort='s')

Per-reflection observed vs calculated, as rows of dicts and as text.

Returns:

(rows, text).

Return type:

tuple

pyextal.jaxMultipole.report.iam_table(crystal, hkl, bank='RDF_SCM')

Engine (Cromer-Mann, Z_eff) against bank (Dirac-Fock, Z) IAM Ug.

Returns:

(rows, text), rows with cm, df and their relative difference.

Return type:

tuple

pyextal.jaxMultipole.report.ladder_table(steps)

Text for a list of (name, FitResult, hamilton-dict or None).

pyextal.jaxMultipole.report.save_json(path, result, model, settings=None, ladder=None)

Writes the fit – parameters, covariance, residuals, model set-up – as JSON.