hklpy2.user#

Simplified interface for hklpy2 diffractometer users.

add_reflection(h, k, l, *reals[, ...])

Define an ORienting reflection.

add_sample(name, a[, b, c, alpha, beta, ...])

Add (and select) a new crystal sample.

cahkl(h, k, l)

Calculate motor positions for specified 'h, k l' - DOES NOT MOVE motors.

cahkl_table(*reflections[, digits])

Print a table with motor positions for each reflection given.

calc_UB(r1, r2[, wavelength])

Compute the UB matrix with two reflections.

get_diffractometer()

Return the currently-selected diffractometer (or None).

list_samples([full])

Summarize diffractometer's samples.

or_swap()

Swap the first 2 ORienting reflections, re-compute & return new [UB].

remove_reflection(name[, error])

Pop the named reflection and remove it from list of orienting reflections.

remove_sample(name[, error])

Pop the named sample, set "selected" sample name to a valid one.

pa([digits])

Report (all) the diffractometer settings.

set_diffractometer([diffractometer])

Declare the diffractometer to be used.

set_energy(value[, units, offset])

Set the energy (thus wavelength) to be used (does not change control system value).

set_lattice(a[, b, c, alpha, beta, gamma, ...])

Redefine the sample's lattice.

setor(h, k, l, *reals[, wavelength, name])

Define an ORienting reflection.

solver_summary([write])

Table of diffractometer solver's modes, axes, ...

wh([digits])

Report (brief) where is the diffractometer.

See also

Quickstart

Attributes#

__all__

logger

_choice

add_reflection

Classes#

_SelectedDiffractometer

Module class to maintain the diffractometer selection.

Functions#

add_sample(name, a[, b, c, alpha, beta, gamma, ...])

Add (and select) a new crystal sample.

cahkl(h, k, l)

Calculate motor positions for specified 'h, k l' - DOES NOT MOVE motors.

cahkl_table(*reflections[, digits])

Print a table with motor positions for each reflection given.

calc_UB(→ list[list[float]])

Compute the UB matrix with two reflections.

solver_summary([write])

Table of diffractometer solver's modes, axes, ...

get_diffractometer()

Return the currently-selected diffractometer (or None).

list_samples([full])

Summarize diffractometer's samples.

or_swap(→ list[list[float]])

Swap the first 2 ORienting reflections, re-compute & return new [UB].

pa([digits])

Report (all) the diffractometer settings.

remove_reflection(→ None)

Pop the named reflection and remove it from list of orienting reflections.

remove_sample(→ None)

Pop the named sample, set "selected" sample name to a valid one.

set_diffractometer(→ None)

Declare the diffractometer to be used.

set_energy(value[, units, offset])

Set the energy (thus wavelength) to be used (does not change control system value).

set_lattice(a[, b, c, alpha, beta, gamma, digits])

Redefine the sample's lattice.

setor(h, k, l, *reals[, wavelength, name])

Define an ORienting reflection.

wh([digits])

Report (brief) where is the diffractometer.

Module Contents#

hklpy2.user.__all__[source]#
hklpy2.user.logger[source]#
class hklpy2.user._SelectedDiffractometer[source]#

Module class to maintain the diffractometer selection.

_selection

The current diffractometer.

diffractometer

_selection = None[source]#

The current diffractometer.

property diffractometer: hklpy2.diffract.DiffractometerBase[source]#
hklpy2.user._choice[source]#
hklpy2.user.add_sample(name: str, a: float, b: float = None, c: float = None, alpha: float = 90, beta: float = None, gamma: float = None, digits: int = 4, replace: bool = False)[source]#

Add (and select) a new crystal sample.

EXAMPLE:

>>> add_sample("example", 2, 4, 5)
Sample(name='example',
    lattice=Lattice(a=2, b=4, c=5, system='orthorhombic'))

See also

list_samples() remove_sample()

hklpy2.user.cahkl(h: float, k: float, l: float)[source]#

Calculate motor positions for specified ‘h, k l’ - DOES NOT MOVE motors.

Returns a namedtuple.

EXAMPLE:

>>> cahkl(1,-1, 1)
Hklpy2DiffractometerRealPos(
    omega=12.254918848391,
    chi=-35.26440860898,
    phi=45.015980687529,
    tth=24.509837696782)
hklpy2.user.cahkl_table(*reflections: list[hklpy2.misc.AxesTuple], digits=4)[source]#

Print a table with motor positions for each reflection given.

EXAMPLE:

 1>>> cahkl_table((1, 1, 0), (1, 1, 1))
 2======= = ====== ========= ====== ======
 3(hkl)   # omega  chi       phi    tth
 4======= = ====== ========= ====== ======
 5(1 1 0) 1 45.0   45.0      90.0   90.0
 6(1 1 0) 2 -45.0  -45.0     -90.0  -90.0
 7(1 1 0) 3 45.0   135.0     -90.0  90.0
 8(1 1 0) 4 -135.0 -45.0     -90.0  90.0
 9(1 1 0) 5 -45.0  -135.0    90.0   -90.0
10(1 1 0) 6 -135.0 -135.0    90.0   90.0
11(1 1 1) 1 60.0   35.2644   45.0   120.0
12(1 1 1) 2 -60.0  -35.2644  -135.0 -120.0
13(1 1 1) 3 -60.0  -144.7356 45.0   -120.0
14(1 1 1) 4 -120.0 -35.2644  -135.0 120.0
15(1 1 1) 5 -120.0 -144.7356 45.0   120.0
16(1 1 1) 6 60.0   144.7356  -135.0 120.0
17======= = ====== ========= ====== ======
Parameters:

  • reflections (list(tuple(number,number,number))) –

    This is a list of reflections where each reflection is a tuple of 3 numbers specifying (h, k, l) of the reflection to compute the forward() computation.

    Example: [(1,0,0), (1,1,1)]

  • digits (int) – Number of digits to roundoff each position value. Default is 5.

hklpy2.user.calc_UB(r1: hklpy2.blocks.reflection.Reflection | str, r2: hklpy2.blocks.reflection.Reflection | str, wavelength: float = None) → list[list[float]][source]#

Compute the UB matrix with two reflections.

EXAMPLE:

1>>> r400 = setor(name='r400', 4, 0, 0, omega=-145.451, chi=0, phi=0, tth=69.066)
2>>> r004 = setor(name='r004', 0, 0, 4, omega=-145.451, chi=90, phi=0, tth=69.066)
3>>> calc_UB(r400, r004)
4[[-0.000279252712, 0.999999913446, -0.000279252646],
5[0.0, -0.000279400627, -1.000000132342],
6[-1.000000087766, -0.000280008582, 2.82915e-07]]
hklpy2.user.solver_summary(write=True)[source]#

Table of diffractometer solver’s modes, axes, …

EXAMPLE:

 1>>> import hklpy2
 2>>> from hklpy2.user import *
 3>>> e4cv = hklpy2.creator(name="e4cv")
 4>>> set_diffractometer(e4cv)
 5>>> solver_summary()
 6========= ================== ================== ==================== ==================== ===============
 7engine    mode               pseudo(s)          real(s)              writable(s)          extra(s)
 8========= ================== ================== ==================== ==================== ===============
 9hkl       bissector          h, k, l            omega, chi, phi, tth omega, chi, phi, tth
10hkl       constant_omega     h, k, l            omega, chi, phi, tth chi, phi, tth
11hkl       constant_chi       h, k, l            omega, chi, phi, tth omega, phi, tth
12hkl       constant_phi       h, k, l            omega, chi, phi, tth omega, chi, tth
13hkl       double_diffraction h, k, l            omega, chi, phi, tth omega, chi, phi, tth h2, k2, l2
14hkl       psi_constant       h, k, l            omega, chi, phi, tth omega, chi, phi, tth h2, k2, l2, psi
15psi       psi                psi                omega, chi, phi, tth omega, chi, phi, tth h2, k2, l2
16q         q                  q                  tth                  tth
17incidence incidence          incidence, azimuth omega, chi, phi                           x, y, z
18emergence emergence          emergence, azimuth omega, chi, phi, tth                      x, y, z
19========= ================== ================== ==================== ==================== ===============

See also

Available Solver Geometry Tables, hklpy2.backends.base.SolverBase.summary()

hklpy2.user.get_diffractometer()[source]#

Return the currently-selected diffractometer (or None).

EXAMPLE:

 1>>> get_diffractometer()
 2Hklpy2Diffractometer(
 3    prefix='',
 4    name='e4cv',
 5    settle_time=0.0,
 6    timeout=None, egu='',
 7    limits=(0, 0),
 8    source='computed',
 9    read_attrs=['h', 'h.readback', 'h.setpoint', 'k', 'k.readback', 'k.setpoint', 'l', 'l.readback', 'l.setpoint', 'omega', 'chi', 'phi', 'tth'],
10    configuration_attrs=['geometry', 'solver', 'wavelength', 'h', 'k', 'l'],
11    concurrent=True)
hklpy2.user.list_samples(full=False)[source]#

Summarize diffractometer’s samples.

Current sample appears first (with prefix "> ").

EXAMPLE:

1>>> list_samples()
2> Sample(name='vibranium', lattice=Lattice(a=6.2832, system='cubic'))
3Sample(name='sample', lattice=Lattice(a=1, system='cubic'))

See also

add_sample() remove_sample()

hklpy2.user.or_swap() → list[list[float]][source]#

Swap the first 2 ORienting reflections, re-compute & return new [UB].

Note

The SPEC user community knows this function as or_swap (swap the first two orienting reflections).

EXAMPLE:

1>>> # define 2 reflections
2>>> r400 = setor(4, 0, 0, tth=69.0966, omega=-145.451, chi=0, phi=0, wavelength=1.54)
3>>> r040 = setor(0, 4, 0, tth=69.0966, omega=-145.451, chi=0, phi=90, wavelength=1.54)
4>>> # calculate UB
5>>> calc_UB(r400, r040)
6>>> # swap the two reflections (and recalculate UB)
7>>> or_swap()

See also

setor()

hklpy2.user.pa(digits=4)[source]#

Report (all) the diffractometer settings.

EXAMPLE:

 1>>> pa()
 2diffractometer='e4cv'
 3HklSolver(name='hkl_soleil', version='5.1.2', geometry='E4CV', engine_name='hkl', mode='bissector')
 4Sample(name='vibranium', lattice=Lattice(a=6.2832, system='cubic'))
 5U=[[0.000278604397, -0.99999996119, -3.9081e-08], [1.6307e-08, 3.9086e-08, -1.0], [0.99999996119, 0.000278604397, 1.6317e-08]]
 6UB=[[0.000278604432, -0.999999952659, -1.87102e-07], [1.6307e-08, 3.9086e-08, -1.000000171333], [1.000000087947, 0.000279360313, -1.88574e-07]]
 7Reflection(name='r400', geometry='E4CV', pseudos={'h': 4, 'k': 0, 'l': 0}, reals={'omega': -145.451, 'chi': 0, 'phi': 0, 'tth': 69.066}, wavelength=1.54, digits=4)
 8Reflection(name='r040', geometry='E4CV', pseudos={'h': 0, 'k': 4, 'l': 0}, reals={'omega': -145.451, 'chi': 0, 'phi': 90, 'tth': 69.066}, wavelength=1.54, digits=4)
 9Reflection(name='r004', geometry='E4CV', pseudos={'h': 0, 'k': 0, 'l': 4}, reals={'omega': -145.451, 'chi': 90, 'phi': 0, 'tth': 69.066}, wavelength=1.54, digits=4)
10Orienting reflections: ['r040', 'r004']
11constraint: -180.2 <= omega <= 180.2
12constraint: -180.2 <= chi <= 180.2
13constraint: -180.2 <= phi <= 180.2
14constraint: -180.2 <= tth <= 180.2
15h=0, k=0, l=0
16wavelength=1.54
17omega=0, chi=0, phi=0, tth=0

See also

wh()

hklpy2.user.remove_reflection(name: str, error: bool = True) → None[source]#

Pop the named reflection and remove it from list of orienting reflections.

EXAMPLE:

>>> remove_reflection("r100")

PARAMETERS

name: str

Reflection name to be removed.

error: bool

When True (default), KeyError is raised if name is not found. Provide error=False to skip the exception.

See also

add_reflection(), or_swap(), setor()

hklpy2.user.remove_sample(name: str, error: bool = True) → None[source]#

Pop the named sample, set “selected” sample name to a valid one.

EXAMPLE:

>>> remove_sample("sample")

PARAMETERS

name: str

Sample name to be removed.

error: bool

When error=True (default):

and

will raise

name is not found.

KeyError

name is the only sample.

CoreError

Provide error=False to avoid raising an exception.

See also

add_sample() list_samples()

hklpy2.user.set_diffractometer(diffractometer: hklpy2.diffract.DiffractometerBase = None) → None[source]#

Declare the diffractometer to be used.

EXAMPLE:

>>> set_diffractometer(e4cv)

See also

get_diffractometer()

hklpy2.user.set_energy(value: float, units=None, offset=None)[source]#

Set the energy (thus wavelength) to be used (does not change control system value).

EXAMPLE:

>>> set_energy(12400, units="eV")
hklpy2.user.set_lattice(a: float, b: float = None, c: float = None, alpha: float = 90, beta: float = None, gamma: float = None, digits: int = 4)[source]#

Redefine the sample’s lattice.

EXAMPLE:

>>> set_lattice(3, c=4, gamma=120)
hklpy2.user.setor(h, k, l, *reals: hklpy2.misc.AnyAxesType, wavelength=None, name=None, **kwreals: hklpy2.misc.AxesDict)[source]#

Define an ORienting reflection.

Aliases: add_reflection(), setor()

A reflection is defined by its reciprocal space coordinates (pseudos) and its motor positions (reals). For convenience of the user, each reflection is named.

Note

The SPEC user community knows this function as setor.

EXAMPLES:

>>> setor(4, 0, 0)
Reflection(name='r_4ad1', geometry='E4CV', pseudos={'h': 4, 'k': 0, 'l': 0},
    reals={'omega': -145.451, 'chi': 0, 'phi': 0, 'tth': 69.0966}, wavelength=1.54, digits=4)

>>> setor(0, 4, 0, -145.451, 0, 90, 69.0966, name="r040")
Reflection(name='r040', geometry='E4CV', pseudos={'h': 0, 'k': 4, 'l': 0},
    reals={'omega': -145.451, 'chi': 0, 'phi': 90, 'tth': 69.0966}, wavelength=1.54, digits=4)

>>> setor(0, 0, 4, omega=-145.451, chi=90, phi=0, tth=69.0966, name="r004")
Reflection(name='r004', geometry='E4CV', pseudos={'h': 0, 'k': 0, 'l': 4},
    reals={'omega': -145.451, 'chi': 90, 'phi': 0, 'tth': 69.0966}, wavelength=1.54, digits=4)

PARAMETERS

h, k, l: float

Reciprocal-space coordinates of this reflection.

reals: AnyAxesType

(optional) Real-space values of this reflection. Must provide all values in the order expected by the geometry. See Positions tip below.

kwreals: AxesDict

(optional) Real-space axis names and values of this reflection. Must provide all axes expected by the geometry. See Positions tip below.

wavelength: float

(optional) Wavelength of this reflection. When not specified, use the current diffractometer value.

name: str

(optional) Reference text identifying this reflection. When not specified, a unique name will be assigned.

Tip

Positions (reals, kwreals, or omitted entirely):

  • Specified by values (in reals). Must use expected order. Will skip kwreals if also provided.

  • Specified by names (in kwreals). Axes, can appear in any order.

  • reals and kwreals can be omitted entirely (use current values from diffractometer)

See the examples above.

hklpy2.user.wh(digits=4)[source]#

Report (brief) where is the diffractometer.

EXAMPLE:

1>>> wh()
2h=0, k=0, l=0
3wavelength=1.0
4omega=0, chi=0, phi=0, tth=0

See also

pa()

hklpy2.user.add_reflection[source]#