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Merge branch 'smart-blend' into 'development' 

robust Rotation/Orientation blending

See merge request damask/DAMASK!831
This commit is contained in:
Martin Diehl 2023-10-06 22:14:31 +00:00
parent 23ec58fb4a 51a35dd17c
commit 5fc3b23cc4
5 changed files with 74 additions and 61 deletions
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79
python/damask/_orientation.py
View File

@ -434,30 +434,20 @@ class Orientation(Rotation,Crystal):
https://doi.org/10.1107/S0108767391006864
"""
rho = self.as_Rodrigues_vector(compact=True)*(1.0-1.0e-9)
def larger_or_equal(v,c):
return ((np.isclose(c[0],v[...,0]) | (v[...,0] > c[0])) &
(np.isclose(c[1],v[...,1]) | (v[...,1] > c[1])) &
(np.isclose(c[2],v[...,2]) | (v[...,2] > c[2]))).astype(bool)
with np.errstate(invalid='ignore'):
if self.family == 'cubic':
return ((rho[...,0] >= rho[...,1]) &
(rho[...,1] >= rho[...,2]) &
(rho[...,2] >= 0)).astype(bool)
if self.family == 'hexagonal':
return ((rho[...,0] >= rho[...,1]*np.sqrt(3)) &
(rho[...,1] >= 0) &
(rho[...,2] >= 0)).astype(bool)
if self.family == 'tetragonal':
return ((rho[...,0] >= rho[...,1]) &
(rho[...,1] >= 0) &
(rho[...,2] >= 0)).astype(bool)
if self.family == 'orthorhombic':
return ((rho[...,0] >= 0) &
(rho[...,1] >= 0) &
(rho[...,2] >= 0)).astype(bool)
if self.family == 'monoclinic':
return ((rho[...,1] >= 0) &
(rho[...,2] >= 0)).astype(bool)
rho = self.as_Rodrigues_vector(compact=True)
return larger_or_equal(rho,
[rho[...,1], rho[...,2],0] if self.family == 'cubic'
else [rho[...,1]*np.sqrt(3),0, 0] if self.family == 'hexagonal'
else [rho[...,1], 0, 0] if self.family == 'tetragonal'
else [0, 0, 0] if self.family == 'orthorhombic'
else [-np.inf, 0, 0] if self.family == 'monoclinic'
else [-np.inf, -np.inf, -np.inf]) & self.in_FZ
return np.ones_like(rho[...,0],dtype=bool)
def disorientation(self,
other: 'Orientation',
@ -522,19 +512,20 @@ class Orientation(Rotation,Crystal):
raise NotImplementedError('disorientation between different crystal families')
blend = util.shapeblender( self.shape,other.shape)
s = self.equivalent
o = other.equivalent
s_m = util.shapeshifter( self.shape,blend,mode='right')
s_o = util.shapeshifter(other.shape,blend,mode='left')
s_ = s.reshape((s.shape[0],1)+ self.shape).broadcast_to((s.shape[0],o.shape[0])+blend,mode='right')
o_ = o.reshape((1,o.shape[0])+other.shape).broadcast_to((s.shape[0],o.shape[0])+blend,mode='right')
r_ = s_.misorientation(o_)
s = self.broadcast_to(s_m).equivalent
o = other.broadcast_to(s_o).equivalent
r_ = s[:,np.newaxis,...].misorientation(o[np.newaxis,:,...]) # type: ignore[index]
_r = ~r_
forward = r_.in_FZ & r_.in_disorientation_FZ
reverse = _r.in_FZ & _r.in_disorientation_FZ
forward = r_.in_disorientation_FZ
reverse = _r.in_disorientation_FZ
ok = forward | reverse
ok &= (np.cumsum(ok.reshape((-1,)+ok.shape[2:]),axis=0) == 1).reshape(ok.shape)
r = np.where(np.any(forward[...,np.newaxis],axis=(0,1),keepdims=True),
ok &= (np.cumsum(ok.reshape((-1,)+blend),axis=0) == 1).reshape(ok.shape)
r = np.where(np.any((ok&forward)[...,np.newaxis],axis=(0,1),keepdims=True),
r_.quaternion,
_r.quaternion)
loc = np.where(ok)
@ -584,6 +575,7 @@ class Orientation(Rotation,Crystal):
np.argmin(m,axis=0)[np.newaxis,...,np.newaxis],
axis=0),
axis=0))
return ((self.copy(Rotation(r).average(weights)),self.copy(Rotation(r))) if return_cloud else
self.copy(Rotation(r).average(weights))
)
@ -620,17 +612,19 @@ class Orientation(Rotation,Crystal):
vector_ = np.array(vector,float)
if vector_.shape[-1] != 3:
raise ValueError('input is not a field of three-dimensional vectors')
eq = self.equivalent
blend = util.shapeblender(eq.shape,vector_.shape[:-1])
poles = eq.broadcast_to(blend,mode='right') @ np.broadcast_to(vector_,blend+(3,))
blend = util.shapeblender( self.shape,vector_.shape[:-1])
eq = self.broadcast_to(util.shapeshifter( self.shape,blend,mode='right')).equivalent
poles = np.atleast_2d(eq @ np.broadcast_to(vector_,(1,)+blend+(3,)))
ok = self.in_SST(poles,proper=proper)
ok &= np.cumsum(ok,axis=0) == 1
loc = np.where(ok)
sort = 0 if len(loc) == 1 else np.lexsort(loc[:0:-1])
return (
(poles[ok][sort].reshape(blend[1:]+(3,)), (np.vstack(loc[:1]).T)[sort].reshape(blend[1:]))
(poles[ok][sort].reshape(blend+(3,)), (np.vstack(loc[:1]).T)[sort].reshape(blend))
if return_operators else
poles[ok][sort].reshape(blend[1:]+(3,))
poles[ok][sort].reshape(blend+(3,))
)
@ -795,15 +789,16 @@ class Orientation(Rotation,Crystal):
"""
v = self.to_frame(uvw=uvw,hkl=hkl)
blend = util.shapeblender(self.shape,v.shape[:-1])
s_v = v.shape[:-1]
blend = util.shapeblender(self.shape,s_v)
if normalize:
v /= np.linalg.norm(v,axis=-1,keepdims=len(v.shape)>1)
v /= np.linalg.norm(v,axis=-1,keepdims=len(s_v)>0)
if with_symmetry:
sym_ops = self.symmetry_operations
shape = v.shape[:-1]+sym_ops.shape
s_v += sym_ops.shape
blend += sym_ops.shape
v = sym_ops.broadcast_to(shape) \
@ np.broadcast_to(v.reshape(util.shapeshifter(v.shape,shape+(3,))),shape+(3,))
v = sym_ops.broadcast_to(s_v) @ v[...,np.newaxis,:]
return ~(self.broadcast_to(blend)) @ np.broadcast_to(v,blend+(3,))
@ -854,6 +849,7 @@ class Orientation(Rotation,Crystal):
p/np.linalg.norm(p,axis=1,keepdims=True))
shape = P.shape[0:1]+self.shape+(3,3)
return ~self.broadcast_to(shape[:-2]) \
@ np.broadcast_to(P.reshape(util.shapeshifter(P.shape,shape)),shape)
@ -897,6 +893,7 @@ class Orientation(Rotation,Crystal):
lattice,o = self.relation_operations(model)
target = Crystal(lattice=lattice)
o = o.broadcast_to(o.shape+self.shape,mode='right')
return Orientation(rotation=o*Rotation(self.quaternion).broadcast_to(o.shape,mode='left'),
lattice=lattice,
b = self.b if target.ratio['b'] is None else self.a*target.ratio['b'],

20
python/damask/_rotation.py
View File

@ -112,7 +112,7 @@ class Rotation:
def __getitem__(self,
item: Union[Tuple[int], int, bool, np.bool_, np.ndarray]):
item: Union[Tuple[Union[None, int, slice]], int, bool, np.bool_, np.ndarray]):
"""
Return self[item].
@ -295,6 +295,7 @@ class Rotation:
----------
other : Rotation, shape (self.shape)
Rotation for composition.
Compatible innermost dimensions will blend.
Returns
-------
@ -303,10 +304,15 @@ class Rotation:
"""
if isinstance(other,Rotation):
q_m = self.quaternion[...,0:1]
p_m = self.quaternion[...,1:]
q_o = other.quaternion[...,0:1]
p_o = other.quaternion[...,1:]
blend = util.shapeblender( self.shape,other.shape)
s_m = util.shapeshifter( self.shape,blend,mode='right')
s_o = util.shapeshifter(other.shape,blend,mode='left')
q_m = self.broadcast_to(s_m).quaternion[...,0:1]
p_m = self.broadcast_to(s_m).quaternion[...,1:]
q_o = other.broadcast_to(s_o).quaternion[...,0:1]
p_o = other.broadcast_to(s_o).quaternion[...,1:]
qmo = q_m*q_o
q = (qmo - np.einsum('...i,...i',p_m,p_o).reshape(qmo.shape))
p = q_m*p_o + q_o*p_m + _P * np.cross(p_m,p_o)
@ -325,6 +331,7 @@ class Rotation:
----------
other : Rotation, shape (self.shape)
Rotation for composition.
Compatible innermost dimensions will blend.
"""
return self*other
@ -341,6 +348,7 @@ class Rotation:
----------
other : damask.Rotation, shape (self.shape)
Rotation to invert for composition.
Compatible innermost dimensions will blend.
Returns
-------
@ -434,7 +442,7 @@ class Rotation:
"""
if isinstance(other, np.ndarray):
obs = util.shapeblender(self.shape,other.shape,keep_ones=False)[len(self.shape):]
obs = util.shapeblender(self.shape,other.shape)[len(self.shape):]
for l in [4,2,1]:
if obs[-l:] == l*(3,):
bs = util.shapeblender(self.shape,other.shape[:-l],False)

24
python/damask/util.py
View File

@ -513,7 +513,7 @@ def shapeshifter(fro: _Tuple[int, ...],
def shapeblender(a: _Tuple[int, ...],
b: _Tuple[int, ...],
keep_ones: bool = True) -> _Tuple[int, ...]:
keep_ones: bool = False) -> _Tuple[int, ...]:
"""
Return a shape that overlaps the rightmost entries of 'a' with the leftmost of 'b'.
@ -525,20 +525,24 @@ def shapeblender(a: _Tuple[int, ...],
Shape of second array.
keep_ones : bool, optional
Treat innermost '1's as literal value instead of dimensional placeholder.
Defaults to True.
Defaults to False.
Examples
--------
>>> shapeblender((4,4,3),(3,2,1))
(4,4,3,2,1)
>>> shapeblender((1,2),(1,2,3))
(1,2,3)
>>> shapeblender((1,),(2,2,1))
(1,2,2,1)
>>> shapeblender((1,),(2,2,1),False)
(2,2,1)
>>> shapeblender((3,2),(3,2))
(3,2)
>>> shapeblender((4,3),(3,2))
(4,3,2)
>>> shapeblender((4,4),(3,2))
(4,4,3,2)
>>> shapeblender((1,2),(1,2,3))
(1,2,3)
>>> shapeblender((),(2,2,1))
(2,2,1)
>>> shapeblender((1,),(2,2,1))
(2,2,1)
>>> shapeblender((1,),(2,2,1),True)
(1,2,2,1)
"""
def is_broadcastable(a,b):

4
python/tests/test_Orientation.py
View File

@ -358,7 +358,9 @@ class TestOrientation:
a=a,b=b,c=c,
alpha=alpha,beta=beta,gamma=gamma)
assert o.to_pole(**{kw:vector,'with_symmetry':with_symmetry}).shape \
== o.shape + vector.shape[:-1] + (o.symmetry_operations.shape if with_symmetry else ()) + vector.shape[-1:]
== util.shapeblender(o.shape,vector.shape[:-1]) \
+ (o.symmetry_operations.shape if with_symmetry else ()) \
+ vector.shape[-1:]
@pytest.mark.parametrize('lattice',['hP','cI','cF']) #tI not included yet
def test_Schmid(self,update,res_path,lattice):

4
python/tests/test_util.py
View File

@ -136,11 +136,13 @@ class TestUtil:
((1,),(7,),False,(7,)),
((1,),(7,),True,(1,7)),
((2,),(2,2),False,(2,2)),
((1,2),(2,2),False,(2,2)),
((1,3),(2,3),False,(2,3)),
((1,1,2),(2,2),False,(1,2,2)),
((1,1,2),(2,2),True,(1,1,2,2)),
((1,2,3),(2,3,4),False,(1,2,3,4)),
((1,2,3),(1,2,3),False,(1,2,3)),
((2,3,1,1),(2,3),False,(2,3,2,3)),
((2,3,1,1),(2,3),True,(2,3,1,1,2,3)),
])
def test_shapeblender(self,a,b,ones,answer):
assert util.shapeblender(a,b,ones) == answer