Is diffractometer configuration saved by NXWriter?

[prjemian]

When using a diffractometer and hklpy, is the diffractometer orientation (UB matrix, reflections, sample lattice, ...) saved in the NeXus file?

[prjemian]

Answer: The diffractometer configuration is not saved by the NXWriter at this time. While the information is present in the descriptor document when the diffractometer is added to the detector list, the NXWriter does not look for it in that location.

[prjemian]

descriptor["configuration"][name]["data"][f"{name}_{item}"] where name is the diffractometer name (such as sixc) and item is U, UB, lattice, ..., as listed in descriptor["configuration"][name]["data"][f"{name}_orientation_attrs"]

Example:

                     'sixc': {'data': {'sixc_U': array([[-1.22173048e-05, -1.22173048e-05, -1.00000000e+00],
       [ 0.00000000e+00, -1.00000000e+00,  1.22173048e-05],
       [-1.00000000e+00,  1.49262536e-10,  1.22173048e-05]]),
                                       'sixc_UB': array([[-1.41342846e-05, -1.41342846e-05, -1.15690694e+00],
       [ 0.00000000e+00, -1.15690694e+00,  1.41342846e-05],
       [-1.15690694e+00,  1.72682934e-10,  1.41342846e-05]]),
                                       'sixc__constraints': array([[-180.        ,  180.        ,    0.        ,    1.        ],
       [-180.        ,  180.        ,   20.32128858,    1.        ],
       [-180.        ,  180.        ,   24.09484255,    1.        ],
       [-180.        ,  180.        ,    0.        ,    1.        ],
       [-180.        ,  180.        ,    0.        ,    1.        ],
       [-180.        ,  180.        ,   40.64257716,    1.        ]]),
                                       'sixc__hklpy_version': '1.1.1',
                                       'sixc__mode': 'bissector_vertical',
                                       'sixc__pseudos': ('h', 'k', 'l'),
                                       'sixc__reals': ('mu',
                                                       'omega',
                                                       'chi',
                                                       'phi',
                                                       'gamma',
                                                       'delta'),
                                       'sixc_class_name': 'SimulatedE6C',
                                       'sixc_diffractometer_name': 'sixc',
                                       'sixc_energy': 8.050921974025975,
                                       'sixc_energy_offset': 0,
                                       'sixc_energy_units': 'keV',
                                       'sixc_energy_update_calc_flag': True,
                                       'sixc_geometry_name': 'E6C',
                                       'sixc_lattice': array([ 5.43102051,  5.43102051,  5.43102051, 90.        , 90.        ,
       90.        ]),
                                       'sixc_lattice_reciprocal': (1.156906937555034,
                                                                   1.156906937555034,
                                                                   1.156906937555034,
                                                                   90.00000000000001,
                                                                   90.00000000000001,
                                                                   90.00000000000001),
                                       'sixc_orientation_attrs': ['orientation_attrs',
                                                                  'geometry_name',
                                                                  'class_name',
                                                                  'UB',
                                                                  'U',
                                                                  'ux',
                                                                  'uy',
                                                                  'uz',
                                                                  'energy',
                                                                  'energy_units',
                                                                  'energy_offset',
                                                                  'sample_name',
                                                                  'lattice',
                                                                  'lattice_reciprocal',
                                                                  'reflections_details',
                                                                  '_pseudos',
                                                                  '_reals',
                                                                  '_constraints',
                                                                  '_mode',
                                                                  'diffractometer_name',
                                                                  '_hklpy_version'],
                                       'sixc_reflections_details': [{'flag': 1,
                                                                     'orientation_reflection': True,
                                                                     'position': {'chi': 0.0,
                                                                                  'delta': 69.0966,
                                                                                  'gamma': 0.0,
                                                                                  'mu': 0.0,
                                                                                  'omega': -145.451,
                                                                                  'phi': 0.0},
                                                                     'reflection': {'h': 4.0,
                                                                                    'k': 0.0,
                                                                                    'l': 0.0},
                                                                     'wavelength': 1.5399999999999998},
                                                                    {'flag': 1,
                                                                     'orientation_reflection': True,
                                                                     'position': {'chi': 90.0,
                                                                                  'delta': 69.0966,
                                                                                  'gamma': 0.0,
                                                                                  'mu': 0.0,
                                                                                  'omega': -145.451,
                                                                                  'phi': 0.0},
                                                                     'reflection': {'h': 0.0,
                                                                                    'k': 4.0,
                                                                                    'l': 0.0},
                                                                     'wavelength': 1.5399999999999998}],
                                       'sixc_sample_name': 'silicon',
                                       'sixc_ux': -45.0,
                                       'sixc_uy': -89.99901005102187,
                                       'sixc_uz': 135.00000000427607},

[prjemian]

This function accepts any document published by RE. If hklpy's diffractometer configuration details are found (only in descriptor documents), it fills the dictionary with the config for each diffractometer described in the document:

def get_hklpy_configurations(doc: dict) -> dict:
    """Diffractometer details (from hklpy) in RE descriptor documents."""
    configurations = {}  # zero, one, or more diffractometers are possible
    for k in doc.get("configuration", {}):
        record = doc["configuration"][k].get("data", {})
        attrs = record.get(f"{k}_orientation_attrs", [])
        if len(attrs) == 0:  # no orientation information?
            continue
        configurations[k] = {a: record[f"{k}_{a}"] for a in attrs}
    return configurations

A good addition for:

apstools/apstools/callbacks/callback_base.py

Line 243 in 311d065

def descriptor(self, doc):