forgotten changes in last commit + fromRandom

This commit is contained in:
Martin Diehl 2019-04-19 08:17:02 +02:00
parent feca9fe0a0
commit b97f10b6ff
2 changed files with 31 additions and 17 deletions

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@ -67,9 +67,7 @@ class Rotation:
Rotation: Details needed (active/passive), rotation of (3,3,3,3)-matrix should be considered Rotation: Details needed (active/passive), rotation of (3,3,3,3)-matrix should be considered
""" """
if isinstance(other, Rotation): # rotate a rotation if isinstance(other, Rotation): # rotate a rotation
qu = self.__class__(self.quaternion * other.quaternion) return self.__class__(self.quaternion * other.quaternion).standardize()
qu.standardize()
return qu
elif isinstance(other, np.ndarray): elif isinstance(other, np.ndarray):
if other.shape == (3,): # rotate a single (3)-vector if other.shape == (3,): # rotate a single (3)-vector
( x, y, z) = self.quaternion.p ( x, y, z) = self.quaternion.p
@ -112,7 +110,7 @@ class Rotation:
def inversed(self): def inversed(self):
"""Inverse rotation/backward rotation""" """Inverse rotation/backward rotation"""
return self.copy.inverse() return self.copy().inverse()
def standardize(self): def standardize(self):
@ -122,7 +120,7 @@ class Rotation:
def standardized(self): def standardized(self):
"""Quaternion representation with positive q""" """Quaternion representation with positive q"""
return self.copy.standardize() return self.copy().standardize()
def misorientation(self,other): def misorientation(self,other):
@ -310,7 +308,20 @@ class Rotation:
else M + r.asM() * n # noqa add (multiples) of this rotation to average noqa else M + r.asM() * n # noqa add (multiples) of this rotation to average noqa
eig, vec = np.linalg.eig(M/N) eig, vec = np.linalg.eig(M/N)
return Rotation.fromQuaternion(np.real(vec.T[eig.argmax()]),acceptHomomorph = True) return cls.fromQuaternion(np.real(vec.T[eig.argmax()]),acceptHomomorph = True)
@classmethod
def fromRandom(cls):
r = np.random.random(3)
A = np.sqrt(r[2])
B = np.sqrt(1.0-r[2])
w = np.cos(2.0*np.pi*r[0])*A
x = np.sin(2.0*np.pi*r[1])*B
y = np.cos(2.0*np.pi*r[1])*B
z = np.sin(2.0*np.pi*r[0])*A
return cls.fromQuaternion([w,x,y,z],acceptHomomorph=True)
# ****************************************************************************************** # ******************************************************************************************
@ -433,15 +444,18 @@ class Symmetry:
return symOps # yes, return list of rotations return symOps # yes, return list of rotations
def inFZ(self,R): def inFZ(self,rodrigues):
""" """
Check whether given Rodrigues vector falls into fundamental zone of own symmetry. Check whether given Rodrigues vector falls into fundamental zone of own symmetry.
Fundamental zone in Rodrigues space is point symmetric around origin. Fundamental zone in Rodrigues space is point symmetric around origin.
""" """
if np.any(R == np.inf): return False if (len(rodrigues) != 3):
raise ValueError('Input is not a Rodriques-Frank vector.\n')
Rabs = abs(R[0:3]*R[3]) if np.any(rodrigues == np.inf): return False
Rabs = abs(rodrigues)
if self.lattice == 'cubic': if self.lattice == 'cubic':
return math.sqrt(2.0)-1.0 >= Rabs[0] \ return math.sqrt(2.0)-1.0 >= Rabs[0] \
@ -471,9 +485,9 @@ class Symmetry:
Representation of Orientation and Disorientation Data for Cubic, Hexagonal, Tetragonal and Orthorhombic Crystals Representation of Orientation and Disorientation Data for Cubic, Hexagonal, Tetragonal and Orthorhombic Crystals
Acta Cryst. (1991). A47, 780-789 Acta Cryst. (1991). A47, 780-789
""" """
R = rodrigues if (len(rodrigues) != 3):
if (len(R) != 3):
raise ValueError('Input is not a Rodriques-Frank vector.\n') raise ValueError('Input is not a Rodriques-Frank vector.\n')
R = rodrigues
epsilon = 0.0 epsilon = 0.0
if self.lattice == 'cubic': if self.lattice == 'cubic':
@ -930,7 +944,7 @@ class Orientation:
r = b*aInv r = b*aInv
for k in range(2): for k in range(2):
r.inverse() r.inverse()
breaker = self.lattice.symmetry.inFZ(r.asRodrigues()) \ breaker = self.lattice.symmetry.inFZ(r.asRodrigues(vector=True)) \
and (not SST or other.lattice.symmetry.inDisorientationSST(r.asRodrigues(vector=True))) and (not SST or other.lattice.symmetry.inDisorientationSST(r.asRodrigues(vector=True)))
if breaker: break if breaker: break
if breaker: break if breaker: break
@ -942,7 +956,7 @@ class Orientation:
def inFZ(self): def inFZ(self):
return self.lattice.symmetry.inFZ(self.rotation.asRodrigues()) return self.lattice.symmetry.inFZ(self.rotation.asRodrigues(vector=True))
def equivalentOrientations(self,members=[]): def equivalentOrientations(self,members=[]):
"""List of orientations which are symmetrically equivalent""" """List of orientations which are symmetrically equivalent"""

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@ -193,7 +193,7 @@ class Quaternion:
def normalized(self): def normalized(self):
"""Returns normalized copy""" """Returns normalized copy"""
return self.copy.normalize() return self.copy().normalize()
def conjugate(self): def conjugate(self):
@ -203,7 +203,7 @@ class Quaternion:
def conjugated(self): def conjugated(self):
"""Returns conjugated copy""" """Returns conjugated copy"""
return self.copy.conjugate() return self.copy().conjugate()
def homomorph(self): def homomorph(self):
@ -214,4 +214,4 @@ class Quaternion:
def homomorphed(self): def homomorphed(self):
"""Returns homomorphed copy""" """Returns homomorphed copy"""
return self.copy.homomorph() return self.copy().homomorph()