diff --git a/xray/dspace.py b/xray/dspace.py deleted file mode 100644 index 40591fd..0000000 --- a/xray/dspace.py +++ /dev/null @@ -1,70 +0,0 @@ -from __future__ import division,print_function -import numpy as np -from numpy import sin,cos - - - -class Triclinic(object): - def __init__(self,a=1,b=1,c=1,alpha=90,beta=90,gamma=90): - self.a = a - self.b = b - self.c = c - alpha = alpha*np.pi/180 - beta = beta*np.pi/180 - gamma = gamma*np.pi/180 - self.alpha = alpha - self.beta = beta - self.gamma = gamma - - self._s11 = b**2 * c**2 * sin(alpha)**2 - self._s22 = a**2 * c**2 * sin(beta)**2 - self._s33 = a**2 * b**2 * sin(gamma)**2 - self._s12 = a*b*c**2*(cos(alpha) * cos(beta) - cos(gamma)) - self._s23 = a**2*b*c*(cos(beta) * cos(gamma) - cos(alpha)) - self._s13 = a*b**2*c*(cos(gamma) * cos(alpha) - cos(beta)) - self.V = (a*b*c)*np.sqrt(1-cos(alpha)**2 - cos(beta)**2 - cos(gamma)**2 + 2*cos(alpha)*cos(beta)*cos(gamma)) - - def __call__(self,h,k,l): return self.q(h,k,l) - - def d(self,h,k,l): - temp = self._s11*h**2 + \ - self._s22*k**2 + \ - self._s33*l**2 + \ - 2*self._s12*h*k+ \ - 2*self._s23*k*l+ \ - 2*self._s13*h*l - d = self.V/np.sqrt(temp) - return d - - def q(self,h,k,l): - return 2*np.pi/self.d(h,k,l) - -class Orthorombic(Triclinic): - def __init__(self,a=1,b=1,c=1): - Triclinic.__init__(self,a=a,b=b,c=c,alpha=90,beta=90,gamma=90) - -class Monoclinic(object): - def __init__(self,a=1,b=1,c=1,beta=90.): - self.a = a - self.b = b - self.c = c - beta = beta/np.pi*180 - self.beta = beta - - self.V = (a*b*c) - - def __call__(self,h,k,l): return self.Q(h,k,l) - - def Q(self,h,k,l): - 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 - d = 1/np.sqrt(temp) - print(d) - return 2*np.pi/d - - - -ti3o5_lambda = Triclinic(a = 9.83776, b = 3.78674, c = 9.97069, beta = 91.2567) -ti3o5_beta = Triclinic(a = 9.7382 , b = 3.8005 , c = 9.4333 , beta = 91.496) -#ti3o5_beta = Monoclinic(a = 9.7382 , b = 3.8005 , c = 9.4333 , beta = 91.496) -ti3o5_alpha = Triclinic(a = 9.8372, b = 3.7921, c = 9.9717) -#ti3o5_alpha1 = Orthorombic(a = 9.8372, b = 3.7921, c = 9.9717)