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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
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).

getModVec((UnitCell)self, (int)i) V3D :

Returns the ith modulation vector

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.

setMaxOrder((UnitCell)arg1, (int)arg2) None :

Set the maximum order of modulated vectors searched

setModVec1((UnitCell)self, (V3D)vec) None :

Set the first modulated structure vector

setModVec2((UnitCell)self, (V3D)vec) None :

Set the second modulated structure vector

setModVec3((UnitCell)self, (V3D)vec) None :

Set the third modulated structure vector

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 $$\rm{\AA}{^3}$$)