diffcalc.hkl.constraints¶

Module handling constraint information for diffractometer calculations.

Classes

Constraints([constraints, indegrees])

Collection of angle constraints for diffractometer calculations.

class diffcalc.hkl.constraints.Constraints(constraints: Optional[Collection[Union[Tuple[str, float], str]]] = None, indegrees: bool = True)[source]¶

Collection of angle constraints for diffractometer calculations.

Three constraints are required for calculations of miller indices and the corresponding diffractometer positions. Allowed configurations include at most one of the reference and the detector type constraint and up to three of the sample type constraints.

List of the available constraint combinations:

1 x samp, 1 x ref and 1 x det: all

2 x samp and 1 x ref: chi & phi
chi & eta chi & mu mu & eta mu & phi eta & phi

2 x samp and 1 x det: chi & phi
mu & eta mu & phi mu & chi eta & phi eta & chi bisect & mu bisect & eta bisect & omega

3 x samp: eta, chi & phi
mu, chi & phi mu, eta & phi mu, eta & chi

Attributes

a_eq_b: Constraint for setting alpha = beta.
all: Get all angle names and values.
alpha: Constraint for alpha angle.
asdict: Get all constrained angle names and values.
astuple: Get all constrained angle names and values.
beta: Constraint for beta angle.
betain: Constraint for betain angle.
betaout: Constraint for betaout angle.
bin_eq_bout: Constraint for betain = betaout.
bisect: Constraint for bisect mode.
chi: Constraint for chi angle.
delta: Constraint for delta angle.
eta: Constraint for eta angle.
mu: Constraint for mu angle.
naz: Constraint for naz angle.
nu: Constraint for nu angle.
omega: Constraint for omega angle.
phi: Constraint for phi angle.
psi: Constraint for psi angle.
qaz: Constraint for qaz angle.

Methods

`asdegrees`(constraints)	Create new Constraints object with angles in degrees.
`asradians`(constraints)	Create new Constraints object with angles in radians.
`clear`()	Remove all constraints.
`is_current_mode_implemented`()	Check if current constraint set is implemented.
`is_fully_constrained`([con])	Check if configuration is fully constrained.

Object for setting diffractometer angle constraints.

Attributes

a_eq_b: Constraint for setting alpha = beta.
all: Get all angle names and values.
alpha: Constraint for alpha angle.
asdict: Get all constrained angle names and values.
astuple: Get all constrained angle names and values.
beta: Constraint for beta angle.
betain: Constraint for betain angle.
betaout: Constraint for betaout angle.
bin_eq_bout: Constraint for betain = betaout.
bisect: Constraint for bisect mode.
chi: Constraint for chi angle.
delta: Constraint for delta angle.
eta: Constraint for eta angle.
mu: Constraint for mu angle.
naz: Constraint for naz angle.
nu: Constraint for nu angle.
omega: Constraint for omega angle.
phi: Constraint for phi angle.
psi: Constraint for psi angle.
qaz: Constraint for qaz angle.

Methods

`asdegrees`(constraints)	Create new Constraints object with angles in degrees.
`asradians`(constraints)	Create new Constraints object with angles in radians.
`clear`()	Remove all constraints.
`is_current_mode_implemented`()	Check if current constraint set is implemented.
`is_fully_constrained`([con])	Check if configuration is fully constrained.

property all: Dict[str, Optional[Union[float, bool]]]¶

Get all angle names and values.

Returns: Dictionary with all angle names and values.
Return type: Dict[str, Union[float, bool, None]]

property asdict: Dict[str, Union[float, bool]]¶

Get all constrained angle names and values.

Returns: Dictionary with all constrained angle names and values.
Return type: Dict[str, Union[float, bool]]

property astuple: Tuple[Union[Tuple[str, float], str], ...]¶

Get all constrained angle names and values.

Returns: Tuple with all constrained angle names and values.
Return type: Tuple[Union[Tuple[str, float], str], …]

property delta: Optional[float]¶: Constraint for delta angle.

property nu¶: Constraint for nu angle.

property qaz¶: Constraint for qaz angle.

property naz¶: Constraint for naz angle.

property a_eq_b¶: Constraint for setting alpha = beta.

property alpha¶: Constraint for alpha angle.

property beta¶: Constraint for beta angle.

property psi¶: Constraint for psi angle.

property bin_eq_bout¶: Constraint for betain = betaout.

property betain¶: Constraint for betain angle.

property betaout¶: Constraint for betaout angle.

property mu¶: Constraint for mu angle.

property eta¶: Constraint for eta angle.

property chi¶: Constraint for chi angle.

property phi¶: Constraint for phi angle.

property bisect¶: Constraint for bisect mode.

property omega¶: Constraint for omega angle.

classmethod asdegrees(constraints: Constraints) → Constraints[source]¶

Create new Constraints object with angles in degrees.

Parameters: constraints (Constraints) – Input Constraints object
Returns: New Constraints object with angles in degrees.
Return type: Constraints

classmethod asradians(constraints: Constraints) → Constraints[source]¶

Create new Constraints object with angles in radians.

Parameters: constraints (Constraints) – Input Position object
Returns: New Constraints object with angles in radians.
Return type: Constraints

is_fully_constrained(con: Optional[_Constraint] = None) → bool[source]¶

Check if configuration is fully constrained.

Parameters: con (_Constraint, default = None) – Check if there are available constraints is the same category as the input constraint. If parameter is None, check for all constraint categories.
Returns: True if there aren’t any constraints available either in the input constraint category or no constraints are available.
Return type: bool

is_current_mode_implemented() → bool[source]¶

Check if current constraint set is implemented.

Configuration needs to be fully constraint for this method to work.

Returns: True if current constraint set is supported.
Return type: bool

clear() → None[source]¶: Remove all constraints.

diffcalc.hkl.constraints¶

diffcalc-core

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