def darwindata(xtal, hkl, energy, polar, fname):
hkl = hkl.replace('_', ' ')
hkl_tuple = tuple([int(a) for a in hkl.split()])
out = xraydb.darwin_width(float(energy),
xtal,
hkl_tuple,
polarization=polar)
header = (
' X-ray Monochromator Darwin Width from xrayweb %s ' % time.ctime(),
' Monochromator.xtal : %s ' % xtal,
' Monochromator.hkl : %s ' % hkl,
' Monochromator.polarization: \'%s\' ' % polar,
' Monochromator.theta : %.5f (deg) ' % (out.theta * 180 / np.pi),
' Monochromator.theta_width : %.5f (microrad) ' %
(out.theta_width * 1e6), ' Monochromator.energy_width: %.5f (eV) ' %
out.energy_width, ' Monochromator.theta_fwhm : %.5f (microrad) ' %
(out.theta_fwhm * 1e6), ' Monochromator.energy_fwhm : %.5f (eV) ' %
out.energy_fwhm, ' Xray.Energy : %s (eV)' % energy,
' Column.1: dtheta (microrad)', ' Column.2: denergy (eV)',
' Column.3: zeta (delta_lambda / lambda)', ' Column.4: intensity')
arr_names = ('dtheta ', 'denergy ', 'zeta ',
'intensity ')
txt = make_asciifile(
header, arr_names,
(out.dtheta * 1e6, out.denergy, out.zeta, out.intensity))
return Response(txt, mimetype='text/plain')
def analyzers(elem=None):
elem = line = theta1 = theta2 = None
energy = 10000
analyzer_results = None
if len(request.form) != 0:
elem = request.form.get('elem', '')
line = request.form.get('line', 'Ka1')
energy = float(request.form.get('energy', '10000'))
theta_min = float(request.form.get('theta1', '60'))
theta_max = float(request.form.get('theta2', '90'))
if request.method == 'POST':
analyzer_results = []
for xtal in ('Si', 'Ge'):
a = lattice_constants[xtal]
for hkl in hkl_list:
hkl_tuple = tuple([int(ref) for ref in hkl.split()])
hkl_link = '_'.join([ref for ref in hkl.split()])
thbragg = th_diffracted(float(energy), hkl_tuple, a)
if thbragg < theta_max and thbragg > theta_min:
dw = xraydb.darwin_width(energy,
crystal=xtal,
hkl=hkl_tuple,
polarization='u')
analyzer_results.append(
(xtal, hkl, hkl_link, "%8.4f" % thbragg,
"%8.4f" % (dw.theta_width * 1e6),
"%8.4f" % dw.energy_width))
else:
request.form = {
'theta1': '60',
'theta2': '90',
'energy': '10000',
'elem': '',
'line': 'Ka1'
}
return render_template('analyzers.html',
analyzer_results=analyzer_results,
emission_energies=emission_energies_json,
analyzer_lines=analyzer_lines,
materials_dict=materials_dict)
import numpy as np
from xraydb import darwin_width
import matplotlib.pyplot as plt
dw_si111 = darwin_width(10000, 'Si', (1, 1, 1))
dw_si333 = darwin_width(30000, 'Si', (3, 3, 3))
fmt_string = "Darwin Width for {:s} at {:.0f} keV: {:5.2f} microrad, {:5.2f} eV"
print(
fmt_string.format('Si(111)', 10, dw_si111.theta_width * 1e6,
dw_si111.energy_width))
print(
fmt_string.format('Si(333)', 30, dw_si333.theta_width * 1e6,
dw_si333.energy_width))
dtheta = dw_si111.dtheta * 1e6
denergy = dw_si111.denergy[::-1]
# slightly advanced matplotlib hackery:
fig, ax = plt.subplots(constrained_layout=True)
ax.plot(dtheta, dw_si111.intensity, label='$I$, Si(111)', linewidth=2)
ax.plot(dtheta, dw_si111.intensity**2, label='$I^2$, Si(111)', linewidth=2)
ax.plot(dw_si333.dtheta * 1e6,
dw_si333.intensity**2,
label='$I^2$ Si(333) 30 keV',
linewidth=2)
ax.set_title('X-ray diffraction intensity at 10keV')
ax.set_xlabel('Angle - $\\theta_B$ ($ \mu \mathrm{rad}$)')
def dw_fwhm(energy, crystal, hkl):
"""as-calculated darwin width in energy (eV)"""
return darwin_width(energy, crystal=crystal, hkl=hkl).energy_fwhm
def dw_dide(energy, crystal, hkl):
"""estimate darwin width in energy from min/max derivative"""
dat = darwin_width(energy, crystal=crystal, hkl=hkl)
dide = np.gradient(dat.intensity) / np.gradient(dat.denergy)
return (dat.denergy[np.where(dide == dide.min())] -
dat.denergy[np.where(dide == dide.max())])[0]
def darwinwidth(xtal=None, hkl=None, energy=None, polar='s'):
xtal_list = ('Si', 'Ge', 'C')
dtheta_plot = denergy_plot = None
theta_deg = theta_fwhm = energy_fwhm = theta_width = energy_width = ''
if request.method == 'POST':
xtal = request.form.get('xtal', 'Si')
hkl = request.form.get('hkl', '1 1 1')
polar = request.form.get('polarization', 's')
energy = request.form.get('energy', '10000')
do_calc = True
elif xtal in xtal_list and hkl is not None:
hkl = hkl.replace('_', ' ')
request.form = {
'xtal': xtal,
'hkl': hkl,
'polarization': polar,
'energy': energy
}
do_calc = True
else:
do_calc = False
request.form = {
'xtal': 'Si',
'hkl': '1 1 1',
'polarization': 's',
'energy': '10000'
}
if do_calc:
hkl_tuple = tuple([int(a) for a in hkl.split()])
energy = float(energy)
out = xraydb.darwin_width(energy,
xtal,
hkl_tuple,
polarization=polar,
m=1)
if np.isnan(out.theta):
theta_deg = "not allowed"
theta_width = "-"
energy_width = "-"
theta_fwhm = "-"
energy_fwhm = "-"
else:
title = "%s(%s), '%s' polar, E=%.1f eV" % (xtal, hkl, polar,
energy)
dtheta_plot = make_plot(out.dtheta * 1.e6,
out.intensity,
title,
xtal,
y1label='1 bounce',
yformat='.2f',
y2=out.intensity**2,
y2label='2 bounces',
ytitle='reflectivity',
xtitle='Angle(microrad)')
denergy_plot = make_plot(out.denergy,
out.intensity,
title,
xtal,
y1label='1 bounce',
yformat='.2f',
y2=out.intensity**2,
y2label='2 bounces',
ytitle='reflectivity',
xtitle='Energy (eV)')
theta_deg = "%.5f" % (out.theta * 180 / np.pi)
theta_width = "%.5f" % (out.theta_width * 1.e6)
energy_width = "%.5f" % out.energy_width
theta_fwhm = "%.5f" % (out.theta_fwhm * 1.e6)
energy_fwhm = "%.5f" % out.energy_fwhm
return render_template('darwinwidth.html',
dtheta_plot=dtheta_plot,
denergy_plot=denergy_plot,
theta_deg=theta_deg,
theta_fwhm=theta_fwhm,
energy_fwhm=energy_fwhm,
theta_width=theta_width,
energy_width=energy_width,
xtal_list=xtal_list,
hkl_list=hkl_list,
materials_dict=materials_dict)