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Module: util#

Utility functions and structures.

Constraint(low_limit, high_limit, value[, fit])

Limitations on acceptable positions from computed forward() solutions.

diffractometer_types

Built-in immutable sequence.

get_package_info(package_name)

Return dict of information about installed package, by name.

get_position_tuple(axis_names[, class_name])

Return a namedtuple with the positions.

Lattice

alias of LatticeTuple

list_orientation_runs(catalog, *args[, limit])

List the runs with orientation information.

new_detector([dtype])

Create a new HKL-library detector

new_lattice(a[, b, c, alpha, beta, gamma])

Simplify for high-symmetry crystal systems.

restore_constraints(orientation, diffractometer)

Restore any constraints from orientation information.

restore_energy(orientation, diffractometer)

Restore energy from orientation information.

restore_orientation(orientation, diffractometer)

Restore all orientation information.

restore_reflections(orientation, diffractometer)

Restore any reflections from orientation information.

restore_sample(orientation, diffractometer)

Restore sample & lattice from orientation information.

restore_UB(orientation, diffractometer)

Restore UB matrix from orientation information.

run_orientation_info(run)

Return a dictionary with orientation information in this run.

software_versions([keys])

Report the package versions, in a dictionary.

Also provides SI_LATTICE_PARAMETER as defined by the 2018 CODATA recommended lattice parameter of silicon. [1]

class hkl.util.Constraint(low_limit, high_limit, value, fit=True)[source]#

Limitations on acceptable positions from computed forward() solutions.

Parameters:

  • low_limit (float) – Lowest acceptable value for this axis when computing real-space solutions from given reciprocal-space positions.

  • high_limit (float) – Highest acceptable value for this axis when computing real-space solutions from given reciprocal-space positions.

  • value (float) –

    Constant value used (on condition) for forward(hkl) calculation.

    Implemented by diffractometer mode.

    The diffractometer engine’s mode (such as E4CV’s constant_phi mode) controls whether or not the axis is to be held constant.

  • fit (bool) –

    (deprecated) Not used as a constraint.

    The value of fit is ignored. It remains now for compatibility with previous hklpy releases. It will be dropped in a future hklpy release.

    While this parameter is used by libhkl to adjust lattice parameters when refining the UB matrix from more than 2 reflections, it is not used in the calculation of rotation angles from reciprocal-space coordinates.

class _ConstraintIterator(constraint)[source]#

Iterator

_asdict()[source]#

Return a new dict which maps field names to their values.

hkl.util.Lattice#

alias of LatticeTuple

hkl.util.get_package_info(package_name)[source]#

Return dict of information about installed package, by name.

hkl.util.get_position_tuple(axis_names, class_name='Position')[source]#

Return a namedtuple with the positions.

hkl.util.list_orientation_runs(catalog, *args, limit=20)[source]#

List the runs with orientation information.

Returns:

orientation information

Return type:

Pandas DataFrame object

Parameters:

  • *args ([str]) –

    A list of additional data column names to be displayed, corresponding to the names of available orientation information in the descriptor document.

    Example:

    list_orientation_runs(
    "class_name", energy", "energy_units", "lattice")

  • catalog (object) – Instance of a databroker catalog.

  • limit (int) – Limit the list to the first limit rows. (default=20)

hkl.util.new_detector(dtype=0)[source]#

Create a new HKL-library detector

hkl.util.new_lattice(a, b=None, c=None, alpha=90.0, beta=None, gamma=None)[source]#

Simplify for high-symmetry crystal systems.

EXAMPLES (highest to lowest symmetry):

system

command

a

b

c

alpha

beta

gamma

cubic

new_lattice(5.)

5

5

5

90

90

90

hexagonal

new_lattice(4., c=3., gamma=120)

4

4

3

90

90

120

rhombohedral

new_lattice(4., alpha=80.0)

4

4

4

80

80

80

tetragonal

new_lattice(4, c=3)

4

4

3

90

90

90

orthorhombic

new_lattice(4, 5, 3)

4

5

3

90

90

90

monoclinic

new_lattice(4, 5, 3, beta=75)

4

5

3

90

75

90

triclinic

new_lattice(4, 5, 3, 75., 85., 95.)

4

5

3

75

85

95
hkl.util.restore_UB(orientation, diffractometer)[source]#

Restore UB matrix from orientation information.

Parameters:
hkl.util.restore_constraints(orientation, diffractometer)[source]#

Restore any constraints from orientation information.

Parameters:
hkl.util.restore_energy(orientation, diffractometer)[source]#

Restore energy from orientation information.

NOTE: This makes blocking calls so do not use in bluesky plan.

Parameters:
hkl.util.restore_orientation(orientation, diffractometer)[source]#

Restore all orientation information.

Parameters:
hkl.util.restore_reflections(orientation, diffractometer)[source]#

Restore any reflections from orientation information.

Parameters:
hkl.util.restore_sample(orientation, diffractometer)[source]#

Restore sample & lattice from orientation information.

Parameters:
hkl.util.run_orientation_info(run)[source]#

Return a dictionary with orientation information in this run.

Dictionary is keyed by “detector” name (in case more than one diffractometer was added as a “detector” to the run).

The orientation information is found in the descriptor document of the primary stream.

Parameters:

run (from Databroker) – A Bluesky run, from databroker v2, such as cat.v2[-1].

hkl.util.software_versions(keys=[])[source]#

Report the package versions, in a dictionary.

EXAMPLE:

In [1]: import gi
...:
...: gi.require_version("Hkl", "5.0")
...:
...: import hkl.util

In [2]: hkl.util.software_versions()
Out[2]:
{'hkl': '5.0.0.2173',
'hklpy': '0.3.16+131.ga5a449a.dirty',
'pygobject': '3.40.1'}

Here, it shows (albeit indirectly) Hkl 5.0.0 tag 2173. Proceed to the Hkl source repository, list of tags [2], and find tag 2173 [3].

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