I, I_poly = 0.0, 0.0
for i in range(Nbins):
qr = q * r[i]
I += hr[i] * sinc(qr)
I_poly += hr_poly[i] * sinc(qr)
I /= np.amax(I)
I_poly /= np.amax(I_poly)
del hr, hr_poly
if eta > 0.0:
R = np.mean(
a
) # very rough approximation, that the effective radius equals mean of a for the different particles
S = calc_S(q, R, eta)
else:
S = np.ones(len(q))
## save all intensities to textfile
with open('Iq.d', 'w') as f:
f.write('# q I(q) I(q) polydisperse S(q)\n')
for i in range(M):
f.write('%f %f %f %f\n' % (q[i], I[i], I_poly[i], S[i]))
## simulate exp error
#input, sedlak errors (https://doi.org/10.1107/S1600576717003077)
k = 10000
c = 0.85
if polydispersity > 0.0:
mu = I_poly * S
dI = 0.0
for i in range(Nbins):
qr = q * r[i]
dI += dhr[i] * sinc(qr)
dI /= np.amax(dI)
I_poly += w * dI
message.udpmessage({"_textarea": "."})
I_poly /= np.amax(I_poly)
del dhr
else:
I_poly = I
## structure factor
if eta > 0.0:
#message.udpmessage({"_textarea":"\n\n R: %1.2f, eta: %1.2f\n" % (r_eff,eta)})
S = calc_S(q, r_eff, eta)
else:
S = np.ones(len(q))
## interface roughness (Skar-Gislinge et al. DOI: 10.1039/c0cp01074j)
if sigma_r > 0.0:
roughness = np.exp(-(q * sigma_r)**2 / 2)
I *= roughness
I_poly *= roughness
## save all intensities to textfile
with open('Iq.d', 'w') as f:
f.write('# q I(q) I(q) polydisperse S(q)\n')
for i in range(M):
f.write('%f %f %f %f\n' % (q[i], I[i], I_poly[i], S[i]))