UnitCell¶

This is a Python binding to the C++ class Mantid::Geometry::UnitCell. The methods on this class follow naming conventions for parameters as defined in the International Tables for Crystallography.

class mantid.geometry.UnitCell((object)arg1)¶

__init__((object)arg1) → None :¶

Default constructor, with $a=b=c=1 \rm{\AA}, \alpha = \beta = \gamma = 90^\circ$

__init__( (object)self, (UnitCell)other) -> None :: Copy constructor for creating a new unit cell.
__init__( (object)self, (float)_a, (float)_b, (float)_c) -> None :: Constructor using $a, b, c$ (in $\rm{\AA}$ ), $\alpha=\beta=\gamma=90^\circ$
__init__( (object)self, (float)_a, (float)_b, (float)_c, (float)_alpha, (float)_beta, (float)_gamma [, (int)Unit=0]) -> None :: Constructor using $a, b, c$ (in $\rm{\AA}$ ), $\alpha, \beta, \gamma$ (in degrees or radians). The optional parameter Unit controls the units for the angles, and can have the value of Degrees or Radians. By default Unit = Degrees.

a((UnitCell)self) → float :¶: Returns the length of the $a$ direction of the unit cell in $\rm{\AA}$ .

a1((UnitCell)self) → float :¶: Returns the length of the $a_{1} = a$ direction of the unit cell. This is an alias for a().

a2((UnitCell)self) → float :¶: Returns the length of the $a_{2} = b$ direction of the unit cell. This is an alias for b().

a3((UnitCell)self) → float :¶: Returns the length of the $a_{2} = c$ direction of the unit cell. This is an alias for c().

alpha((UnitCell)self) → float :¶: Returns the $\alpha$ angle for this unit cell in degrees.

alpha1((UnitCell)self) → float :¶: Returns the $\alpha_{1} = \alpha$ angle of the unit cell in radians. See also alpha().

alpha2((UnitCell)self) → float :¶: Returns the $\alpha_{2} = \beta$ angle of the unit cell in radians. See also beta().

alpha3((UnitCell)self) → float :¶: Returns the $\alpha_{3} = \gamma$ angle of the unit cell in radians. See also gamma().

alphastar((UnitCell)self) → float :¶: Returns the reciprocal $\alpha$ angle for this unit cell in degrees.

astar((UnitCell)self) → float :¶: Returns the length of the reciprocal $a$ direction for this unit cell in reciprocal $\rm{\AA}$ .

b((UnitCell)self) → float :¶: Returns the length of the $b$ direction of the unit cell in $\rm{\AA}$ .

b1((UnitCell)self) → float :¶: Returns the length of the $b_{1} = a^{*}$ direction of the unit cell. This is an alias for astar().

b2((UnitCell)self) → float :¶: Returns the length of the $b_{2} = b^{*}$ direction of the unit cell. This is an alias for bstar().

b3((UnitCell)self) → float :¶: Returns the length of the $b_{3} = c^{*}$ direction of the unit cell. This is an alias for cstar().

beta((UnitCell)self) → float :¶: Returns the $\beta$ angle for this unit cell in degrees.

beta1((UnitCell)self) → float :¶: Returns the $\beta_{1} = \alpha^{*}$ angle of the unit cell in radians. See also alphastar().

beta2((UnitCell)self) → float :¶: Returns the $\beta_{2} = \beta^{*}$ angle of the unit cell in radians. See also betastar().

beta3((UnitCell)self) → float :¶: Returns the $\beta_{3} = \gamma^{*}$ angle of the unit cell in radians. See also gammastar().

betastar((UnitCell)self) → float :¶: Returns the $\beta^{*}$ angle for this unit cell in degrees.

bstar((UnitCell)self) → float :¶: Returns the length of the $b^{*}$ direction for this unit cell in reciprocal $\rm{\AA}$ .

c((UnitCell)self) → float :¶: Returns the length of the $c$ direction of the unit cell in $\rm{\AA}$ .

cstar((UnitCell)self) → float :¶: Returns the length of the $c^{*}$ direction for this unit cell in reciprocal $\rm{\AA}$ .

d((UnitCell)self, (float)h, (float)k, (float)l) → float :¶

Returns $d$ -spacing for a given H, K, L coordinate in $\rm{\AA}$ .

d( (UnitCell)self, (V3D)hkl) -> float :: Returns $d$ -spacing for a given H, K, L coordinate in $\rm{\AA}$ .

dstar((UnitCell)self, (float)h, (float)k, (float)l) → float :¶: Returns $d^{*} = 1/d$ for a given H, K, L coordinate in $\rm{\AA}^{3}$ .

errora((UnitCell)self) → float :¶: Returns the error in the $a$ unit cell length.

erroralpha((UnitCell)self[, (int)Unit=0]) → float :¶: Returns the error in the $\alpha$ angle of the unit cell.

errorb((UnitCell)self) → float :¶: Returns the error in the $b$ unit cell length.

errorbeta((UnitCell)self[, (int)Unit=0]) → float :¶: Returns the error in $\beta$ angle of the unit cell.

errorc((UnitCell)self) → float :¶: Returns the error in the $c$ unit cell length.

errorgamma((UnitCell)self[, (int)Unit=0]) → float :¶: Returns the error in $\gamma$ angle of the unit cell.

gamma((UnitCell)self) → float :¶: Returns the $\gamma$ angle for this unit cell in degrees.

gammastar((UnitCell)self) → float :¶: Returns the $\gamma^{*}$ angle for this unit cell in degrees.

getB((UnitCell)self) → numpy.ndarray :¶: Returns the $B$ matrix for this unit cell. This will be in a right-handed coordinate system and using the Busing-Levy convention. This will return a numpy.ndarray with shape (3,3).

getBinv((UnitCell)self) → numpy.ndarray :¶: Returns the inverse of the $B$ matrix for this unit cell.This will return a numpy.ndarray with shape (3,3). See also getB().

getG((UnitCell)self) → numpy.ndarray :¶: Returns the metric tensor for the unit cell. This will return a numpy.ndarray with shape (3,3).

getGstar((UnitCell)self) → numpy.ndarray :¶: Returns the metric tensor for the reciprocal unit cell. This will return a numpy.ndarray with shape (3,3).

getMaxOrder((UnitCell)self) → int :¶: Returns the number of modulation vectors. This will return an int.

getModHKL((UnitCell)self) → numpy.ndarray :¶: Returns the $ModHKL$ matrix for this unit cell. This will be in a right-handed coordinate system and using the Busing-Levy convention. This will return a numpy.ndarray with shape (3,3).

recAngle((UnitCell)self, (float)h1, (float)k1, (float)l1, (float)h2, (float)k2, (float)l2[, (int)Unit=0]) → float :¶: Returns the angle in reciprocal space between vectors given by ( $h_1, k_1, l_1$ ) and ( $h_2, k_2, l_2$ ) (in degrees or radians). The optional parameter Unit controls the units for the angles, and can have the value of Degrees or Radians. By default Unit = Degrees

recVolume((UnitCell)self) → float :¶: Return the volume of the reciprocal unit cell (in $\rm{\AA}^{-3}$ )

recalculateFromGstar((UnitCell)self, (object)NewGstar) → None :¶: Recalculate the unit cell parameters from a metric tensor. This method accepts a numpy.ndarray with shape (3,3).

set((UnitCell)self, (float)_a, (float)_b, (float)_c, (float)_alpha, (float)_beta, (float)_gamma[, (int)Unit=0]) → None :¶: Set the parameters of the unit cell. Angles can be set in eitherdegrees or radians using the Unit parameter (0 = degrees, 1 = radians)

setError((UnitCell)self, (float)_aerr, (float)_berr, (float)_cerr, (float)_alphaerr, (float)_betaerr, (float)_gammaerr[, (int)Unit=0]) → None :¶: Set the errors in the unit cell parameters.

setErrora((UnitCell)self, (float)_aerr) → None :¶: Set the error in the length of the $a$ direction of the unit cell.

setErroralpha((UnitCell)self, (float)_alphaerr[, (int)Unit=0]) → None :¶: Set the error in the $\alpha$ angle of the unit cell.

setErrorb((UnitCell)self, (float)_berr) → None :¶: Set the error in the length of the $b$ direction of the unit cell.

setErrorbeta((UnitCell)self, (float)_betaerr[, (int)Unit=0]) → None :¶: Set the error in the $\beta$ angle of the unit cell using the Unit parameter.

setErrorc((UnitCell)self, (float)_cerr) → None :¶: Set the error in the length of the $c$ direction of the unit cell.

setErrorgamma((UnitCell)self, (float)_gammaerr[, (int)Unit=0]) → None :¶: Set the error in the $\gamma$ angle of the unit cell using the Unit parameter.

seta((UnitCell)self, (float)_a) → None :¶: Set the length of the $a$ direction of the unit cell.

setalpha((UnitCell)self, (float)_alpha[, (int)Unit=0]) → None :¶: Set the $\alpha$ angle of the unit cell. The angle can be set either in degrees or radians using the Unit parameter.

setb((UnitCell)self, (float)_b) → None :¶: Set the length of the $b$ direction of the unit cell.

setbeta((UnitCell)self, (float)_beta[, (int)Unit=0]) → None :¶: Set the $\beta$ angle of the unit cell. The angle can be set either in degrees or radians using the Unit parameter.

setc((UnitCell)self, (float)_c) → None :¶: Set the length of the $c$ direction of the unit cell.

setgamma((UnitCell)self, (float)_gamma[, (int)Unit=0]) → None :¶: Set the $\gamma$ angle of the unit cell. The angle can be set either in degrees or radians using the Unit parameter.

volume((UnitCell)self) → float :¶: Return the volume of the unit cell (in $\rm{\AA}{^3}$ )