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

View File

@ -67,9 +67,7 @@ class Rotation:
Rotation: Details needed (active/passive), rotation of (3,3,3,3)-matrix should be considered
"""
if isinstance(other, Rotation): # rotate a rotation
qu = self.__class__(self.quaternion * other.quaternion)
qu.standardize()
return qu
return self.__class__(self.quaternion * other.quaternion).standardize()
elif isinstance(other, np.ndarray):
if other.shape == (3,): # rotate a single (3)-vector
( x, y, z) = self.quaternion.p
@ -112,7 +110,7 @@ class Rotation:
def inversed(self):
"""Inverse rotation/backward rotation"""
return self.copy.inverse()
return self.copy().inverse()
def standardize(self):
@ -122,7 +120,7 @@ class Rotation:
def standardized(self):
"""Quaternion representation with positive q"""
return self.copy.standardize()
return self.copy().standardize()
def misorientation(self,other):
@ -310,7 +308,20 @@ class Rotation:
else M + r.asM() * n # noqa add (multiples) of this rotation to average noqa
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
def inFZ(self,R):
def inFZ(self,rodrigues):
"""
Check whether given Rodrigues vector falls into fundamental zone of own symmetry.
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':
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
Acta Cryst. (1991). A47, 780-789
"""
R = rodrigues
if (len(R) != 3):
if (len(rodrigues) != 3):
raise ValueError('Input is not a Rodriques-Frank vector.\n')
R = rodrigues
epsilon = 0.0
if self.lattice == 'cubic':
@ -930,7 +944,7 @@ class Orientation:
r = b*aInv
for k in range(2):
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)))
if breaker: break
if breaker: break
@ -942,7 +956,7 @@ class Orientation:
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=[]):
"""List of orientations which are symmetrically equivalent"""

View File

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