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DAMASK_EICMD
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documentation improvments + acceptance of lists 

example code at respective function, no space in 'or' variable names
(sphinx cannot handle this)
This commit is contained in:
Martin Diehl 2020-11-15 10:22:01 +01:00
parent 1eb9d494c7
commit 05c1007add
2 changed files with 56 additions and 31 deletions
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85
python/damask/_orientation.py
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@ -69,18 +69,6 @@ class Orientation(Rotation):
An array of 3 x 5 random orientations reduced to the fundamental zone of tetragonal symmetry: An array of 3 x 5 random orientations reduced to the fundamental zone of tetragonal symmetry:
>>> damask.Orientation.from_random(shape=(3,5),lattice='tetragonal').reduced >>> damask.Orientation.from_random(shape=(3,5),lattice='tetragonal').reduced
Disorientation between two specific orientations of hexagonal symmetry:
>>> a = damask.Orientation.from_Eulers(phi=[123,32,21],degrees=True,lattice='hexagonal')
>>> b = damask.Orientation.from_Eulers(phi=[104,11,87],degrees=True,lattice='hexagonal')
>>> a.disorientation(b)
Inverse pole figure color of the e_3 direction for a crystal in "Cube" orientation with cubic symmetry:
>>> o = damask.Orientation(lattice='cubic')
>>> o.IPF_color(o.to_SST(np.array([0,0,1])))
Schmid matrix (in lab frame) of slip systems of a face-centered cubic crystal in "Goss" orientation:
>>> damask.Orientation.from_Eulers(phi=[0,45,0],degrees=True,lattice='cF').Schmid('slip')
""" """
crystal_families = ['triclinic', crystal_families = ['triclinic',
@ -831,6 +819,14 @@ class Orientation(Rotation):
rgb : numpy.ndarray of shape (...,3) rgb : numpy.ndarray of shape (...,3)
RGB array of IPF colors. RGB array of IPF colors.
Examples
--------
Inverse pole figure color of the e_3 direction for a crystal in "Cube" orientation with cubic symmetry:
>>> o = damask.Orientation(lattice='cubic')
>>> o.IPF_color(o.to_SST([0,0,1]))
array([1., 0., 0.])
References References
---------- ----------
Bases are computed from Bases are computed from
@ -851,7 +847,8 @@ class Orientation(Rotation):
... } ... }
""" """
if vector.shape[-1] != 3: vector_ = np.array(vector)
if vector_.shape[-1] != 3:
raise ValueError('Input is not a field of three-dimensional vectors.') raise ValueError('Input is not a field of three-dimensional vectors.')
if self.family == 'cubic': if self.family == 'cubic':
@ -887,23 +884,23 @@ class Orientation(Rotation):
[ 0., 1., 0.] ]), [ 0., 1., 0.] ]),
} }
else: # direct exit for unspecified symmetry else: # direct exit for unspecified symmetry
return np.zeros_like(vector) return np.zeros_like(vector_)
if proper: if proper:
components_proper = np.around(np.einsum('...ji,...i', components_proper = np.around(np.einsum('...ji,...i',
np.broadcast_to(basis['proper'], vector.shape+(3,)), np.broadcast_to(basis['proper'], vector_.shape+(3,)),
vector), 12) vector_), 12)
components_improper = np.around(np.einsum('...ji,...i', components_improper = np.around(np.einsum('...ji,...i',
np.broadcast_to(basis['improper'], vector.shape+(3,)), np.broadcast_to(basis['improper'], vector_.shape+(3,)),
vector), 12) vector_), 12)
in_SST = np.all(components_proper >= 0.0,axis=-1) \ in_SST = np.all(components_proper >= 0.0,axis=-1) \
| np.all(components_improper >= 0.0,axis=-1) | np.all(components_improper >= 0.0,axis=-1)
components = np.where((in_SST & np.all(components_proper >= 0.0,axis=-1))[...,np.newaxis], components = np.where((in_SST & np.all(components_proper >= 0.0,axis=-1))[...,np.newaxis],
components_proper,components_improper) components_proper,components_improper)
else: else:
components = np.around(np.einsum('...ji,...i', components = np.around(np.einsum('...ji,...i',
np.broadcast_to(basis['improper'], vector.shape+(3,)), np.broadcast_to(basis['improper'], vector_.shape+(3,)),
np.block([vector[...,:2],np.abs(vector[...,2:3])])), 12) np.block([vector_[...,:2],np.abs(vector_[...,2:3])])), 12)
in_SST = np.all(components >= 0.0,axis=-1) in_SST = np.all(components >= 0.0,axis=-1)
@ -941,6 +938,22 @@ class Orientation(Rotation):
Currently requires same crystal family for both orientations. Currently requires same crystal family for both orientations.
For extension to cases with differing symmetry see A. Heinz and P. Neumann 1991 and 10.1107/S0021889808016373. For extension to cases with differing symmetry see A. Heinz and P. Neumann 1991 and 10.1107/S0021889808016373.
Examples
--------
Disorientation between two specific orientations of hexagonal symmetry:
>>> import damask
>>> a = damask.Orientation.from_Eulers(phi=[123,32,21],degrees=True,lattice='hexagonal')
>>> b = damask.Orientation.from_Eulers(phi=[104,11,87],degrees=True,lattice='hexagonal')
>>> a.disorientation(b)
Crystal family hexagonal
Quaternion: (real=0.976, imag=<+0.189, +0.018, +0.103>)
Matrix:
[[ 0.97831006 0.20710935 0.00389135]
[-0.19363288 0.90765544 0.37238141]
[ 0.07359167 -0.36505797 0.92807163]]
Bunge Eulers / deg: (11.40, 21.86, 0.60)
""" """
if self.family is None or other.family is None: if self.family is None or other.family is None:
raise ValueError('Missing crystal symmetry') raise ValueError('Missing crystal symmetry')
@ -1049,8 +1062,8 @@ class Orientation(Rotation):
raise ValueError('Missing crystal symmetry') raise ValueError('Missing crystal symmetry')
eq = self.equivalent eq = self.equivalent
blend = util.shapeblender(eq.shape,vector.shape[:-1]) blend = util.shapeblender(eq.shape,np.array(vector).shape[:-1])
poles = eq.broadcast_to(blend,mode='right') @ np.broadcast_to(vector,blend+(3,)) poles = eq.broadcast_to(blend,mode='right') @ np.broadcast_to(np.array(vector),blend+(3,))
ok = self.in_SST(poles,proper=proper) ok = self.in_SST(poles,proper=proper)
ok &= np.cumsum(ok,axis=0) == 1 ok &= np.cumsum(ok,axis=0) == 1
loc = np.where(ok) loc = np.where(ok)
@ -1069,12 +1082,12 @@ class Orientation(Rotation):
Parameters Parameters
---------- ----------
uvtw | hkil : numpy.ndarray of shape (...,4) uvtw|hkil : numpy.ndarray of shape (...,4)
Miller–Bravais indices of crystallographic direction [uvtw] or plane normal (hkil). Miller–Bravais indices of crystallographic direction [uvtw] or plane normal (hkil).
Returns Returns
------- -------
uvw | hkl : numpy.ndarray of shape (...,3) uvw|hkl : numpy.ndarray of shape (...,3)
Miller indices of [uvw] direction or (hkl) plane normal. Miller indices of [uvw] direction or (hkl) plane normal.
""" """
@ -1097,12 +1110,12 @@ class Orientation(Rotation):
Parameters Parameters
---------- ----------
uvw | hkl : numpy.ndarray of shape (...,3) uvw|hkl : numpy.ndarray of shape (...,3)
Miller indices of crystallographic direction [uvw] or plane normal (hkl). Miller indices of crystallographic direction [uvw] or plane normal (hkl).
Returns Returns
------- -------
uvtw | hkil : numpy.ndarray of shape (...,4) uvtw|hkil : numpy.ndarray of shape (...,4)
Miller–Bravais indices of [uvtw] direction or (hkil) plane normal. Miller–Bravais indices of [uvtw] direction or (hkil) plane normal.
""" """
@ -1126,7 +1139,7 @@ class Orientation(Rotation):
Parameters Parameters
---------- ----------
direction | normal : numpy.ndarray of shape (...,3) direction|normal : numpy.ndarray of shape (...,3)
Vector along direction or plane normal. Vector along direction or plane normal.
Returns Returns
@ -1150,7 +1163,7 @@ class Orientation(Rotation):
Parameters Parameters
---------- ----------
uvw | hkl : numpy.ndarray of shape (...,3) uvw|hkl : numpy.ndarray of shape (...,3)
Miller indices of crystallographic direction or plane normal. Miller indices of crystallographic direction or plane normal.
with_symmetry : bool, optional with_symmetry : bool, optional
Calculate all N symmetrically equivalent vectors. Calculate all N symmetrically equivalent vectors.
@ -1178,7 +1191,7 @@ class Orientation(Rotation):
Parameters Parameters
---------- ----------
uvw | hkl : numpy.ndarray of shape (...,3) uvw|hkl : numpy.ndarray of shape (...,3)
Miller indices of crystallographic direction or plane normal. Miller indices of crystallographic direction or plane normal.
with_symmetry : bool, optional with_symmetry : bool, optional
Calculate all N symmetrically equivalent vectors. Calculate all N symmetrically equivalent vectors.
@ -1201,13 +1214,25 @@ class Orientation(Rotation):
Parameters Parameters
---------- ----------
mode : str mode : str
Type of kinematics, e.g. 'slip' or 'twin'. Type of kinematics, i.e. 'slip' or 'twin'.
Returns Returns
------- -------
P : numpy.ndarray of shape (...,N,3,3) P : numpy.ndarray of shape (...,N,3,3)
Schmid matrix for each of the N deformation systems. Schmid matrix for each of the N deformation systems.
Examples
--------
Schmid matrix (in lab frame) of slip systems of a face-centered
cubic crystal in "Goss" orientation.
>>> import damask
>>> import numpy as np
>>> np.set_printoptions(3,suppress=True,floatmode='fixed')
>>> damask.Orientation.from_Eulers(phi=[0,45,0],degrees=True,lattice='cF').Schmid('slip')[0]
array([[ 0.000, 0.000, 0.000],
[ 0.577, -0.000, 0.816],
[ 0.000, 0.000, 0.000]])
""" """
d = self.to_frame(uvw=self.kinematics[mode]['direction'],with_symmetry=False) d = self.to_frame(uvw=self.kinematics[mode]['direction'],with_symmetry=False)
p = self.to_frame(hkl=self.kinematics[mode]['plane'] ,with_symmetry=False) p = self.to_frame(hkl=self.kinematics[mode]['plane'] ,with_symmetry=False)

2
python/damask/_rotation.py
View File

@ -404,7 +404,7 @@ class Rotation:
Returns Returns
------- -------
h : numpy.ndarray of shape (...,3) h : numpy.ndarray of shape (...,3)
Homochoric vector: (h_1, h_2, h_3), ǀhǀ < 1/2*π^(2/3). Homochoric vector: (h_1, h_2, h_3), ǀhǀ < (3/4*π)^(1/3).
""" """
return Rotation._qu2ho(self.quaternion) return Rotation._qu2ho(self.quaternion)