def set_spec_G(self, G, preparsed=False):
"""
Take the spec G array for the psic geometry
and set all the relevant orientation info...
"""
if not preparsed:
(cell, or0, or1, n) = spec_psic_G(G)
else:
(cell, or0, or1, n) = G
self.n = n
self.or0 = or0
self.or1 = or1
self.lattice = Lattice(*cell)
self._calc_UB()
def __init__(self,
a=10.,
b=10.,
c=10.,
alpha=90.,
beta=90.,
gamma=90.,
lam=1.0):
"""
Initialize
Parameters:
-----------
* a,b,c in angstroms
* alpha, beta, gamma in degrees,
* lambda in angstroms
"""
# set lattice and lambda
self.lattice = Lattice(a, b, c, alpha, beta, gamma, lam)
# hold gonio angles
self.angles = {
'phi': 0.0,
'chi': 0.0,
'eta': 0.0,
'mu': 0.0,
'nu': 0.0,
'delta': 0.0
}
# hold psuedo angles
self.pangles = {}
self.calc_psuedo = True
# hold n (reference) vector in HKL
# eg surface normal vector for psuedo angles
self.n = num.array([0., 0., 1.], dtype=float)
# Z and calc h
self.Z = []
self.Q = []
self.ki = []
self.kr = []
self.h = [0., 0., 0.]
# dummy primary reflection
tth = self.lattice.tth([0., 0., 1.], lam=lam)
self.or0 = {
'h': num.array([0., 0., 1.]),
'phi': 0.0,
'chi': 0.0,
'eta': 0.0,
'mu': tth / 2.,
'nu': tth,
'delta': 0.0,
'lam': lam
}
# dummy secondary reflection
tth = self.lattice.tth([0., 1., 0.], lam=lam)
self.or1 = {
'h': num.array([0., 1., 0.]),
'phi': 0.0,
'chi': 0.0,
'eta': tth / 2.,
'mu': 0.0,
'nu': 0.0,
'delta': tth,
'lam': lam
}
# Compute OR matricies
self.U = []
self.B = []
self.UB = []
self._calc_UB()
