added lattice point property; fixed edge case for angle sum
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@ -98,13 +98,13 @@ class Crystal():
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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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if np.any(np.array([self.alpha,self.beta,self.gamma]) <= 0):
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if np.any(np.array([self.alpha,self.beta,self.gamma]) <= 0):
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raise ValueError ('Lattice angles must be positive')
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raise ValueError ('lattice angles must be positive')
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if np.any([np.roll([self.alpha,self.beta,self.gamma],r)[0]
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if np.any([np.roll([self.alpha,self.beta,self.gamma],r)[0]
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> np.sum(np.roll([self.alpha,self.beta,self.gamma],r)[1:]) for r in range(3)]):
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>= np.sum(np.roll([self.alpha,self.beta,self.gamma],r)[1:]) for r in range(3)]):
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raise ValueError ('Each lattice angle must be less than sum of others')
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raise ValueError ('each lattice angle must be less than sum of others')
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else:
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else:
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self.a = self.b = self.c = None
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self.a = self.b = self.c = None
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self.alpha = self.beta = self.gamma = None
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self.alpha = self.beta = self.gamma = None
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@ -285,6 +285,37 @@ class Crystal():
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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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@property
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def lattice_points(self):
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"""Return lattice points."""
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_lattice_points = {
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'P': [
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[0,0,0],
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],
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'S': [
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[0,0,0],
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[0.5,0.5,0],
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],
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'I': [
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[0,0,0],
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[0.5,0.5,0.5],
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],
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'F': [
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[0,0,0],
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[0.0,0.5,0.5],
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[0.5,0.0,0.5],
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[0.5,0.5,0.0],
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],
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'hP': [
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[0,0,0],
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[2./3.,1./3.,0.5],
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],
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}
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if self.lattice is None: raise KeyError('no lattice type specified')
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return np.array(_lattice_points.get(self.lattice if self.lattice == 'hP' else \
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self.lattice[-1],None),dtype=float)
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def to_lattice(self,*,direction=None,plane=None):
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def to_lattice(self,*,direction=None,plane=None):
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"""
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"""
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Calculate lattice vector corresponding to crystal frame direction or plane normal.
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Calculate lattice vector corresponding to crystal frame direction or plane normal.
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@ -302,7 +333,7 @@ class Crystal():
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"""
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"""
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if (direction is not None) ^ (plane is None):
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if (direction is not None) ^ (plane is None):
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raise KeyError('Specify either "direction" or "plane"')
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raise KeyError('specify either "direction" or "plane"')
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axis,basis = (np.array(direction),self.basis_reciprocal.T) \
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axis,basis = (np.array(direction),self.basis_reciprocal.T) \
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if plane is None else \
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if plane is None else \
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(np.array(plane),self.basis_real.T)
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(np.array(plane),self.basis_real.T)
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@ -325,7 +356,7 @@ class Crystal():
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"""
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"""
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if (uvw is not None) ^ (hkl is None):
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if (uvw is not None) ^ (hkl is None):
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raise KeyError('Specify either "uvw" or "hkl"')
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raise KeyError('specify either "uvw" or "hkl"')
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axis,basis = (np.array(uvw),self.basis_real) \
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axis,basis = (np.array(uvw),self.basis_real) \
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if hkl is None else \
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if hkl is None else \
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(np.array(hkl),self.basis_reciprocal)
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(np.array(hkl),self.basis_reciprocal)
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