file_r1 = open('r1.%s.out' % vals[i], 'w')
file_r2 = open('r2.%s.out' % vals[i], 'w')
file_noe = open('noe.%s.out' % vals[i], 'w')
# Residue number.
res_num = 1
# Loop over rex.
for rex_index in range(len(rex)):
# Loop over tm.
for tm_index in range(len(tm)):
# The spectral density values.
J = spectral_density_mf_orig(frq=frq, tm=tm[tm_index], heteronuc='13C')
# The relaxation data.
Ri = relaxation_data(J, frq=frq, heteronuc='13C', rex=rex[rex_index] / (2.0 * pi * frq[0])**2, r=1.20e-10, csa=200e-6)
# The model info.
info = "# tm9 = {local_tm=%s, rex=%s}" % (tm[tm_index], rex[rex_index])
# Write out the values.
file_r1.write('%-15s %-5s %-15s %-5s %-5s %-20s %-20s %s\n' % ('Polycarbonate', res_num, 'Bisphenol_A', '1', 'C1', Ri[i, 0], Ri[i, 0] * 0.02, info))
file_r2.write('%-15s %-5s %-15s %-5s %-5s %-20s %-20s %s\n' % ('Polycarbonate', res_num, 'Bisphenol_A', '1', 'C1', Ri[i, 1], Ri[i, 1] * 0.02, info))
file_noe.write('%-15s %-5s %-15s %-5s %-5s %-20s %-20s %s\n' % ('Polycarbonate', res_num, 'Bisphenol_A', '1', 'C1', Ri[i, 2], 0.05, info))
# Increment the spin number.
res_num += 1
# Close the files.
file_r1.close()
file_r2.close()
res_num = 1
# Loop over s2.
for s2_index in range(3):
# Loop over tm.
for tm_index in range(3):
# The spectral density values.
J = spectral_density_mf_orig(frq=frq,
tm=tm[tm_index],
S2=s2[s2_index],
heteronuc='13C')
# The relaxation data.
Ri = relaxation_data(J,
frq=frq,
heteronuc='13C',
r=1.20e-10,
csa=200e-6)
# The model info.
info = "# tm2 = {local_tm=%s; s2=%s}" % (tm[tm_index],
s2[s2_index])
# Write out the values.
file_r1.write('%-15s %-5s %-15s %-5s %-5s %-20s %-20s %s\n' %
('Polycarbonate', res_num, 'Bisphenol_A', '1', 'C1',
Ri[i, 0], Ri[i, 0] * 0.02, info))
file_r2.write('%-15s %-5s %-15s %-5s %-5s %-20s %-20s %s\n' %
('Polycarbonate', res_num, 'Bisphenol_A', '1', 'C1',
Ri[i, 1], Ri[i, 1] * 0.02, info))
file_noe.write('%-15s %-5s %-15s %-5s %-5s %-20s %-20s %s\n' %
for s2_index in range(len(s2)):
# Loop over tm.
for tm_index in range(len(tm)):
# The spectral density values.
J = spectral_density_mf_ext(frq=frq,
tm=tm[tm_index],
s2=s2[s2_index],
s2f=s2f[s2f_index],
ts=ts[ts_index],
heteronuc='13C')
# The relaxation data.
Ri = relaxation_data(J,
frq=frq,
heteronuc='13C',
rex=rex[rex_index] /
(2.0 * pi * frq[0])**2,
r=1.20e-10,
csa=200e-6)
# The model info.
info = "# tm7 = {local_tm=%s; s2=%s; s2f=%s; ts=%s; rex=%s}" % (
tm[tm_index], s2f[s2f_index], s2[s2_index],
ts[ts_index], rex[rex_index])
# Write out the values.
file_r1.write(
'%-15s %-5s %-15s %-5s %-5s %-20s %-20s %s\n' %
('Polycarbonate', res_num, 'Bisphenol_A', '1',
'C1', Ri[i, 0], Ri[i, 0] * 0.02, info))
file_r2.write(
file_noe = open('noe.%s.out' % vals[i], 'w')
# Residue number.
res_num = 1
# Loop over te.
for te_index in range(3):
# Loop over s2.
for s2_index in range(3):
# Loop over tm.
for tm_index in range(3):
# The spectral density values.
J = spectral_density_mf_orig(frq=frq, tm=tm[tm_index], S2=s2[s2_index], te=te[te_index], heteronuc='13C')
# The relaxation data.
Ri = relaxation_data(J, frq=frq, heteronuc='13C', r=1.20e-10, csa=200e-6)
# The model info.
info = "# tm2 = {local_tm=%s; s2=%s; te=%s}" % (tm[tm_index], s2[s2_index], te[te_index])
# Write out the values.
file_r1.write('%-15s %-5s %-15s %-5s %-5s %-20s %-20s %s\n' % ('Polycarbonate', res_num, 'Bisphenol_A', '1', 'C1', Ri[i, 0], Ri[i, 0] * 0.02, info))
file_r2.write('%-15s %-5s %-15s %-5s %-5s %-20s %-20s %s\n' % ('Polycarbonate', res_num, 'Bisphenol_A', '1', 'C1', Ri[i, 1], Ri[i, 1] * 0.02, info))
file_noe.write('%-15s %-5s %-15s %-5s %-5s %-20s %-20s %s\n' % ('Polycarbonate', res_num, 'Bisphenol_A', '1', 'C1', Ri[i, 2], 0.05, info))
# Increment the spin number.
res_num += 1
# Close the files.
file_r1.close()
file_r2.close()
# The model-free parameters.
tm = 10e-9
S2 = 0.8
te = 40e-12
# The proton frequencies.
vals = [400, 500, 600, 700, 800, 900, 1000]
frq = array(vals, float64)
frq = frq * 1e6
# The spectral density values.
J = spectral_density_mf_orig(frq=frq, tm=tm, S2=S2, te=te, heteronuc='15N')
# The relaxation data.
Ri = relaxation_data(J, frq=frq, heteronuc='15N', r=1.02e-10, csa=-172e-6)
print("Ri:\n%s" % Ri)
# Write out the data.
for i in range(len(vals)):
# The files.
file_r1 = open('r1.%s.out' % vals[i], 'w')
file_r2 = open('r2.%s.out' % vals[i], 'w')
file_noe = open('noe.%s.out' % vals[i], 'w')
# Write out the values.
file_r1.write('%s %s %s %s\n' % ('5', 'GLU', Ri[i, 0], Ri[i, 0] * 0.02))
file_r2.write('%s %s %s %s\n' % ('5', 'GLU', Ri[i, 1], Ri[i, 1] * 0.02))
file_noe.write('%s %s %s %s\n' % ('5', 'GLU', Ri[i, 2], 0.05))
