improved names and layout
This commit is contained in:
Martin Diehl
parent
c7c6627dfb
commit
8609eb6eb7
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@ -112,6 +112,11 @@ class Rotation:
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return self.__class__(other.quaternion*self.quaternion.conjugated())
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def average(self,other):
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"""Calculate the average rotation"""
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return Rotation.fromAverage([self,other])
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################################################################################################
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# convert to different orientation representations (numpy arrays)
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@ -262,9 +267,9 @@ class Rotation:
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@classmethod
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def average(cls,
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rotations,
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weights = []):
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def fromAverage(cls,
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rotations,
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weights = []):
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"""
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Average rotation
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@ -272,6 +277,8 @@ class Rotation:
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Averaging Quaternions,
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Journal of Guidance, Control, and Dynamics, Vol. 30, No. 4 (2007), pp. 1193-1197.
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doi: 10.2514/1.28949
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usage: input a list of rotations and optional weights
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"""
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if not all(isinstance(item, Rotation) for item in rotations):
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raise TypeError("Only instances of Rotation can be averaged.")
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@ -335,56 +342,56 @@ class Symmetry:
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"""List (or single element) of symmetry operations as rotations."""
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if self.lattice == 'cubic':
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symQuats = [
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[ 1.0, 0.0, 0.0, 0.0 ],
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[ 0.0, 1.0, 0.0, 0.0 ],
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[ 0.0, 0.0, 1.0, 0.0 ],
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[ 0.0, 0.0, 0.0, 1.0 ],
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[ 0.0, 0.0, 0.5*math.sqrt(2), 0.5*math.sqrt(2) ],
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[ 0.0, 0.0, 0.5*math.sqrt(2),-0.5*math.sqrt(2) ],
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[ 0.0, 0.5*math.sqrt(2), 0.0, 0.5*math.sqrt(2) ],
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[ 0.0, 0.5*math.sqrt(2), 0.0, -0.5*math.sqrt(2) ],
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[ 0.0, 0.5*math.sqrt(2),-0.5*math.sqrt(2), 0.0 ],
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[ 0.0, -0.5*math.sqrt(2),-0.5*math.sqrt(2), 0.0 ],
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[ 0.5, 0.5, 0.5, 0.5 ],
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[-0.5, 0.5, 0.5, 0.5 ],
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[-0.5, 0.5, 0.5, -0.5 ],
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[-0.5, 0.5, -0.5, 0.5 ],
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[-0.5, -0.5, 0.5, 0.5 ],
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[-0.5, -0.5, 0.5, -0.5 ],
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[-0.5, -0.5, -0.5, 0.5 ],
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[-0.5, 0.5, -0.5, -0.5 ],
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[-0.5*math.sqrt(2), 0.0, 0.0, 0.5*math.sqrt(2) ],
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[ 0.5*math.sqrt(2), 0.0, 0.0, 0.5*math.sqrt(2) ],
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[-0.5*math.sqrt(2), 0.0, 0.5*math.sqrt(2), 0.0 ],
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[-0.5*math.sqrt(2), 0.0, -0.5*math.sqrt(2), 0.0 ],
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[-0.5*math.sqrt(2), 0.5*math.sqrt(2), 0.0, 0.0 ],
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[-0.5*math.sqrt(2),-0.5*math.sqrt(2), 0.0, 0.0 ],
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[ 1.0, 0.0, 0.0, 0.0 ],
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[ 0.0, 1.0, 0.0, 0.0 ],
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[ 0.0, 0.0, 1.0, 0.0 ],
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[ 0.0, 0.0, 0.0, 1.0 ],
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[ 0.0, 0.0, 0.5*np.sqrt(2), 0.5*np.sqrt(2) ],
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[ 0.0, 0.0, 0.5*np.sqrt(2),-0.5*np.sqrt(2) ],
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[ 0.0, 0.5*np.sqrt(2), 0.0, 0.5*np.sqrt(2) ],
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[ 0.0, 0.5*np.sqrt(2), 0.0, -0.5*np.sqrt(2) ],
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[ 0.0, 0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0 ],
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[ 0.0, -0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0 ],
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[ 0.5, 0.5, 0.5, 0.5 ],
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[-0.5, 0.5, 0.5, 0.5 ],
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[-0.5, 0.5, 0.5, -0.5 ],
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[-0.5, 0.5, -0.5, 0.5 ],
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[-0.5, -0.5, 0.5, 0.5 ],
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[-0.5, -0.5, 0.5, -0.5 ],
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[-0.5, -0.5, -0.5, 0.5 ],
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[-0.5, 0.5, -0.5, -0.5 ],
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[-0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
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[ 0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
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[-0.5*np.sqrt(2), 0.0, 0.5*np.sqrt(2), 0.0 ],
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[-0.5*np.sqrt(2), 0.0, -0.5*np.sqrt(2), 0.0 ],
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[-0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0, 0.0 ],
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[-0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0, 0.0 ],
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]
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elif self.lattice == 'hexagonal':
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symQuats = [
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[ 1.0,0.0,0.0,0.0 ],
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[-0.5*math.sqrt(3), 0.0, 0.0,-0.5 ],
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[ 0.5, 0.0, 0.0, 0.5*math.sqrt(3) ],
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[ 0.0,0.0,0.0,1.0 ],
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[-0.5, 0.0, 0.0, 0.5*math.sqrt(3) ],
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[-0.5*math.sqrt(3), 0.0, 0.0, 0.5 ],
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[ 0.0,1.0,0.0,0.0 ],
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[ 0.0,-0.5*math.sqrt(3), 0.5, 0.0 ],
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[ 0.0, 0.5,-0.5*math.sqrt(3), 0.0 ],
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[ 0.0,0.0,1.0,0.0 ],
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[ 0.0,-0.5,-0.5*math.sqrt(3), 0.0 ],
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[ 0.0, 0.5*math.sqrt(3), 0.5, 0.0 ],
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[ 1.0, 0.0, 0.0, 0.0 ],
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[-0.5*np.sqrt(3), 0.0, 0.0, -0.5 ],
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[ 0.5, 0.0, 0.0, 0.5*np.sqrt(3) ],
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[ 0.0, 0.0, 0.0, 1.0 ],
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[-0.5, 0.0, 0.0, 0.5*np.sqrt(3) ],
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[-0.5*np.sqrt(3), 0.0, 0.0, 0.5 ],
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[ 0.0, 1.0, 0.0, 0.0 ],
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[ 0.0, -0.5*np.sqrt(3), 0.5, 0.0 ],
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[ 0.0, 0.5, -0.5*np.sqrt(3), 0.0 ],
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[ 0.0, 0.0, 1.0, 0.0 ],
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[ 0.0, -0.5, -0.5*np.sqrt(3), 0.0 ],
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[ 0.0, 0.5*np.sqrt(3), 0.5, 0.0 ],
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]
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elif self.lattice == 'tetragonal':
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symQuats = [
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[ 1.0,0.0,0.0,0.0 ],
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[ 0.0,1.0,0.0,0.0 ],
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[ 0.0,0.0,1.0,0.0 ],
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[ 0.0,0.0,0.0,1.0 ],
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[ 0.0, 0.5*math.sqrt(2), 0.5*math.sqrt(2), 0.0 ],
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[ 0.0,-0.5*math.sqrt(2), 0.5*math.sqrt(2), 0.0 ],
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[ 0.5*math.sqrt(2), 0.0, 0.0, 0.5*math.sqrt(2) ],
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[-0.5*math.sqrt(2), 0.0, 0.0, 0.5*math.sqrt(2) ],
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[ 1.0, 0.0, 0.0, 0.0 ],
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[ 0.0, 1.0, 0.0, 0.0 ],
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[ 0.0, 0.0, 1.0, 0.0 ],
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[ 0.0, 0.0, 0.0, 1.0 ],
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[ 0.0, 0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0 ],
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[ 0.0, -0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0 ],
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[ 0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
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[-0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
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]
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elif self.lattice == 'orthorhombic':
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symQuats = [
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@ -447,6 +454,8 @@ class Symmetry:
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Acta Cryst. (1991). A47, 780-789
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"""
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R = rodrigues
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if (len(R) != 3):
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raise ValueError('Input is not a Rodriques-Frank vector.\n')
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epsilon = 0.0
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if self.lattice == 'cubic':
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@ -967,21 +976,10 @@ class Orientation:
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@classmethod
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def average(cls,
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orientations,
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weights = []):
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"""
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Average orientation
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ref: F. Landis Markley, Yang Cheng, John Lucas Crassidis, and Yaakov Oshman.
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Averaging Quaternions,
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Journal of Guidance, Control, and Dynamics, Vol. 30, No. 4 (2007), pp. 1193-1197.
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doi: 10.2514/1.28949
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usage:
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a = Orientation(Eulers=np.radians([10, 10, 0]), symmetry='hexagonal')
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b = Orientation(Eulers=np.radians([20, 0, 0]), symmetry='hexagonal')
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avg = Orientation.average([a,b])
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"""
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def fromAverage(cls,
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orientations,
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weights = []):
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"""Create orientation from average of list of orientations"""
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if not all(isinstance(item, Orientation) for item in orientations):
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raise TypeError("Only instances of Orientation can be averaged.")
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@ -993,7 +991,12 @@ class Orientation:
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SST = False, # select (o[ther]'s) sym orientation
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symmetries = True)[2]).rotation) # with lowest misorientation
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return Orientation(Rotation.average(closest,weights),ref.lattice)
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return Orientation(Rotation.fromAverage(closest,weights),ref.lattice)
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def average(self,other):
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"""Calculate the average rotation"""
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return Orientation.fromAverage([self,other])
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####################################################################################################
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