from core.lattice import Lattice
import numpy as np
import pylab as pl
Sm227 = Lattice([10.3],'F d -3 m')
r = [0,0,0]
q = [2,0,0]
rTemp = (np.dot(Sm227.Symmetry.symOp, r) + Sm227.Symmetry.symTr) % 1
#T = np.array([[1, 0, 0], [0, 1, 0], [0, 0, 0.5]])
#b = np.exp(2j * np.pi * np.einsum('i,ji->j', q, (Sm227.Symmetry.symTr + np.dot(Sm227.Symmetry.symOp, r))))
#a = np.einsum('mij,jk,mlk->mil', Sm227.Symmetry.symOp, T, Sm227.Symmetry.symOp)
#Fk = np.einsum('ijk,i->jk', a, b)
#print(Fk)
b = np.exp(2j * np.pi * np.einsum('i,ji->j', q, (Sm227.Symmetry.symTr + np.dot(Sm227.Symmetry.symOp, r))))
print(np.exp(2j * np.pi * np.dot(q,[.0, 0, .0])))
print(np.exp(2j * np.pi * np.dot(q,[.0, 0.75, .75])))
print(np.exp(2j * np.pi * np.dot(q,[.75, 0, .75])))
print(np.exp(2j * np.pi * np.dot(q,[.75, .75, .0])))
#print(b[0:16:4])
#print(rTemp[0:16:3])
#(0, 0, 0) 2: (0, .75, .75) 3: (.75, 0, .75) 4: (.75, .75, 0)
from core.lattice import Lattice
# ---- Eu2Ir2O7 powder diffraction ----- #
# create lattice
Eu227 = Lattice([10.3], 'F d -3 m')
# atomic positions
Eu227.add_atom('Eu', [0.5, 0.5, 0.5])
Eu227.add_atom('Ir', [0.0, 0.0, 0.0])
Eu227.add_atom('O', [0.375, 0.375, 0.375])
Eu227.add_atom('O', [0.332, 0.125, 0.125])
# diffraction setup
Eu227.diffraction(11217)
# plot powder pattern
Eu227.diffract.powder()
from core.lattice import Lattice # ---- Ca2RuO4 REXS ----- # # create lattice and symmetry Ca214 = Lattice([5.38,5.630,11.722],'P b c a') r = [0,0,0] q = [0,1,3] MS = [0,1,0] # generate ATS and magnetic tensors Fats = Ca214.genTensor(r,q) Fm = Ca214.xrmsTensor(MS) print(Fats," ",Fm) # setup diffraction experiment n = [0,0,1] # crystal surface E = 2967 # energy pol = [1,0] # incident polarisation azir = [0,1,0] # azimuthal reference Ca214.diffraction(E,pol,n,azir) # simulate azimuthal scan Ca214.diffract.aziScan(Fats+0.5*Fm,q)
from core.lattice import Lattice Ca227 = Lattice([7.21, 10.1, 7.39, 90, 90, 90], 'C m c m') n = [1, 1, 1] r = [0.25, 0.25, 0.25] q = [1, 9, 0] E = 10872 azir = [1, 0, 0] MS = [0, 0, 1] Fats = Ca227.genTensor(r, q) print(Fats) Ca227.diffraction(E, [1, 0], n, azir) Ca227.diffract.aziScan(Fats, q) # * Make sure call to genOp is minimized, keep operators in mem. # * Generalise rotTensor for hexagonal, monoclinic and triclinic - # * this requires transforming to an orthogonal basis first # * Restructure OO?
def __init__(self):
self._lattice = Lattice()
self._orbit = Orbit()
self._twiss = Twiss()
self._photons = Photons()
class Generator():
"""
The main Synchrotron Radiation generator.
"""
def __init__(self):
self._lattice = Lattice()
self._orbit = Orbit()
self._twiss = Twiss()
self._photons = Photons()
def initialize(self):
# get settings
self._start = Settings()['generator']['orbit']['start']
self._stop = Settings()['generator']['orbit']['stop']
self._show_progress = Settings()['application']['progress_bar']
# load the lattice
self._lattice.load([os.path.join(Settings()['application']['conf_path'],
fname) for fname in Settings()['machine']['lattice']])
# initialise the sub-systems
self._orbit.initialize(self._lattice)
self._twiss.initialize(self._lattice)
self._photons.initialize(self._lattice)
# initialise step and beam
self._step = self._orbit.create_step()
self._beam = self._twiss.create_beam()
# output
self._output_lattice = Output('regions')
self._output_orbit = Output('orbit_parameters')
self._output_twiss = Output('twiss_parameters')
self._output_num_photons = Output('radiated_number_photons')
self._output_spectrum = Output('spectrum_lut')
self._output_lattice.open()
self._output_orbit.open()
self._output_twiss.open()
self._output_num_photons.open()
self._output_spectrum.open()
# hepevt output
self._hepevt = Hepevt()
self._hepevt.open()
def run(self):
# write lattice and spectrum
self._lattice.write(self._output_lattice)
self._photons.write_spectrum(self._output_spectrum)
# progress bar
if self._show_progress:
progress_ds = 0.0
progress = ProgressBar(widgets=['Stepping: ', Percentage(),
' ', Bar(), ' ', ETA()],
maxval=math.fabs(self._stop - self._start)).start()
# first ideal orbit step
self._orbit.step_ideal_orbit(self._step)
# step through the lattice until the stop point is reached
while self._orbit.valid(self._step):
# step the actual orbit and evolve the twiss parameters
self._orbit.step_actual_orbit(self._step)
self._twiss.evolve(self._step, self._beam)
# integrate over the beam profile and create the photons
self._photons.create(self._step, self._beam,
self._output_num_photons,
self._hepevt)
# write orbit and twiss parameters to file
self._step.write(self._output_orbit)
self._beam.write(self._step, self._output_twiss)
# update progress bar
if self._show_progress:
progress_ds += math.fabs(self._step.ds)
progress.update(progress_ds)
# next ideal orbit step
self._orbit.step_ideal_orbit(self._step)
if self._show_progress:
progress.finish()
def terminate(self):
self._output_lattice.close()
self._output_orbit.close()
self._output_twiss.close()
self._output_num_photons.close()
self._output_spectrum.close()
self._hepevt.close()
from core.lattice import Lattice # ---- Pyrite ATS tensor ----- # FeS2 = Lattice([5.417],'P a -3') r = [0,0,0] q = [0,1,1] Fats = FeS2.genTensor(r,q) print(Fats)
