69 lines
2.1 KiB
Python
69 lines
2.1 KiB
Python
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from __future__ import division,print_function
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import numpy as np
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from numpy import sin,cos
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class Triclinic(object):
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def __init__(self,a=1,b=1,c=1,alpha=90,beta=90,gamma=90):
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self.a = a
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self.b = b
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self.c = c
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alpha = alpha*np.pi/180
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beta = beta*np.pi/180
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gamma = gamma*np.pi/180
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self.alpha = alpha
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self.beta = beta
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self.gamma = gamma
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self._s11 = b**2 * c**2 * sin(alpha)**2
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self._s22 = a**2 * c**2 * sin(beta)**2
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self._s33 = a**2 * b**2 * sin(gamma)**2
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self._s12 = a*b*c**2*(cos(alpha) * cos(beta) - cos(gamma))
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self._s23 = a**2*b*c*(cos(beta) * cos(gamma) - cos(alpha))
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self._s13 = a*b**2*c*(cos(gamma) * cos(alpha) - cos(beta))
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self.V = (a*b*c)*np.sqrt(1-cos(alpha)**2 - cos(beta)**2 - cos(gamma)**2 + 2*cos(alpha)*cos(beta)*cos(gamma))
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def __call__(self,h,k,l): return self.q(h,k,l)
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def d(self,h,k,l):
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temp = self._s11*h**2 + \
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self._s22*k**2 + \
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self._s33*l**2 + \
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2*self._s12*h*k+ \
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2*self._s23*k*l+ \
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2*self._s13*h*l
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d = self.V/np.sqrt(temp)
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return d
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def q(self,h,k,l):
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return 2*np.pi/self.d(h,k,l)
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class Orthorombic(Triclinic):
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def __init__(self,a=1,b=1,c=1):
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Triclinic.__init__(self,a=a,b=b,c=c,alpha=90,beta=90,gamma=90)
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class Monoclinic(object):
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def __init__(self,a=1,b=1,c=1,beta=90.):
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self.a = a
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self.b = b
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self.c = c
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beta = beta/np.pi*180
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self.beta = beta
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self.V = (a*b*c)
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def __call__(self,h,k,l): return self.Q(h,k,l)
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def Q(self,h,k,l):
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temp = h**2/self.a**2 + (k*sin(self.beta))**2/self.b**2+l**2/self.c**2+2*h*l*cos(self.beta)/self.a/self.c
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d = 1/np.sqrt(temp)
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print(d)
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return 2*np.pi/d
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ti3o5_lambda = Triclinic(a = 9.83776, b = 3.78674, c = 9.97069, beta = 91.2567)
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ti3o5_beta = Triclinic(a = 9.7382 , b = 3.8005 , c = 9.4333 , beta = 91.496)
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#ti3o5_beta = Monoclinic(a = 9.7382 , b = 3.8005 , c = 9.4333 , beta = 91.496)
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ti3o5_alpha = Triclinic(a = 9.8372, b = 3.7921, c = 9.9717)
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#ti3o5_alpha1 = Orthorombic(a = 9.8372, b = 3.7921, c = 9.9717)
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