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Marco Cammarata 2017-01-13 14:50:43 +01:00
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commit 91cf7ebbcc
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xray/dspace.py
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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)