Philip's corrections
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@ -90,7 +90,7 @@ class Crystal(LatticeFamily):
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or (self.b is None or ('b' in self.immutable and self.b != self.immutable['b'] * self.a)) \
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or (self.b is None or ('b' in self.immutable and self.b != self.immutable['b'] * self.a)) \
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or (self.c is None or ('c' in self.immutable and self.c != self.immutable['c'] * self.b)) \
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or (self.c is None or ('c' in self.immutable and self.c != self.immutable['c'] * self.b)) \
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or (self.alpha is None or ('alpha' in self.immutable and self.alpha != self.immutable['alpha'])) \
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or (self.alpha is None or ('alpha' in self.immutable and self.alpha != self.immutable['alpha'])) \
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or (self.beta is None or ( 'beta' in self.immutable and self.beta != self.immutable['beta'])) \
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or (self.beta is None or ('beta' in self.immutable and self.beta != self.immutable['beta'])) \
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or (self.gamma is None or ('gamma' in self.immutable and self.gamma != self.immutable['gamma'])):
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or (self.gamma is None or ('gamma' in self.immutable and self.gamma != self.immutable['gamma'])):
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raise ValueError (f'Incompatible parameters {self.parameters} for crystal family {self.family}')
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raise ValueError (f'Incompatible parameters {self.parameters} for crystal family {self.family}')
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@ -139,7 +139,7 @@ class Crystal(LatticeFamily):
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@property
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@property
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def basis_real(self):
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def basis_real(self):
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"""
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"""
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Calculate orthogonal real space crystal basis.
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Return orthogonal real space crystal basis.
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References
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References
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----------
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----------
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@ -162,7 +162,7 @@ class Crystal(LatticeFamily):
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@property
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@property
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def basis_reciprocal(self):
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def basis_reciprocal(self):
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"""Calculate reciprocal (dual) crystal basis."""
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"""Return reciprocal (dual) crystal basis."""
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return np.linalg.inv(self.basis_real.T)
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return np.linalg.inv(self.basis_real.T)
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@ -172,13 +172,13 @@ class Crystal(LatticeFamily):
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Parameters
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Parameters
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----------
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----------
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direction|normal : numpy.ndarray of shape (...,3)
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direction|plane : numpy.ndarray of shape (...,3)
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Vector along direction or plane normal.
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Vector along direction or plane normal.
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Returns
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Returns
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-------
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-------
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Miller : numpy.ndarray of shape (...,3)
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Miller : numpy.ndarray of shape (...,3)
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lattice vector of direction or plane.
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Lattice vector of direction or plane.
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Use util.scale_to_coprime to convert to (integer) Miller indices.
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Use util.scale_to_coprime to convert to (integer) Miller indices.
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"""
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"""
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@ -6,7 +6,7 @@ class LatticeFamily():
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def __init__(self,family):
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def __init__(self,family):
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"""
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"""
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Symmetry-related operations for crystal families.
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Symmetry-related operations for crystal family.
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Parameters
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Parameters
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----------
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----------
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@ -15,7 +15,7 @@ class LatticeFamily():
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"""
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"""
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if family not in self._immutable.keys():
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if family not in self._immutable.keys():
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raise KeyError(f'invalid lattice family "{family}"')
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raise KeyError(f'invalid crystal family "{family}"')
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self.family = family
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self.family = family
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@ -40,7 +40,7 @@ class LatticeFamily():
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@property
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@property
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def immutable(self):
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def immutable(self):
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"""Return immutable parameters lattice parameters."""
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"""Return immutable lattice parameters."""
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return self._immutable[self.family]
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return self._immutable[self.family]
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@ -33,10 +33,10 @@ lattice_symmetries = {
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_parameter_doc = \
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_parameter_doc = \
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"""
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"""
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family : {'triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'hexagonal', 'cubic'}
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family : {'triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'hexagonal', 'cubic'}
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Crystal family. Mutual exclusive with 'lattice' parameter.
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Crystal family. Mutually exclusive with 'lattice' parameter.
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lattice : {'aP', 'mP', 'mS', 'oP', 'oS', 'oI', 'oF', 'tP', 'tI', 'hP', 'cP', 'cI', 'cF'}.
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lattice : {'aP', 'mP', 'mS', 'oP', 'oS', 'oI', 'oF', 'tP', 'tI', 'hP', 'cP', 'cI', 'cF'}.
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Bravais lattice in Pearson notation.
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Bravais lattice in Pearson notation.
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Mutual exclusive with 'family' parameter.
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Mutually exclusive with 'family' parameter.
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a : float, optional
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a : float, optional
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Length of lattice parameter 'a'.
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Length of lattice parameter 'a'.
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b : float, optional
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b : float, optional
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@ -76,7 +76,7 @@ class Orientation(Rotation,Crystal):
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- triclinic
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- triclinic
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- aP : primitive
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- aP : primitive
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- monoclininic
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- monoclinic
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- mP : primitive
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- mP : primitive
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- mS : base-centered
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- mS : base-centered
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