# 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') # 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
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') # Residue number. 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' %
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 te. for te_index in range(len(te)): # Loop over s2. 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_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', rex=rex[rex_index] / (2.0 * pi * frq[0])**2, r=1.20e-10, csa=200e-6) # The model info. info = "# tm4 = {local_tm=%s; s2=%s; te=%s; rex=%s}" % (tm[tm_index], s2[s2_index], te[te_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
# The back-calculation module. from back_calc import relaxation_data, spectral_density_mf_orig # 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))