# Now back-calculate.
for exp_type, frq, ei, mi in loop_exp_frq(return_indices=True):
exp_id = exp_ids[mi]
exp = exps[mi]
sfrq, time_T2, ncycs, r2eff_errs = exp
# Then loop over the spins.
for res_name, res_num, spin_name, params in cur_spins:
cur_spin_id = ":%i@%s"%(res_num, spin_name)
cur_spin = return_spin(spin_id=cur_spin_id)
### Now back calculate values from parameters, and stuff R2eff it back.
print("Generating data with MODEL:%s, for spin id:%s"%(model_create, cur_spin_id))
r2effs = optimisation.back_calc_r2eff(spin=cur_spin, spin_id=cur_spin_id)
# Define file name
file_name = "%s%s.txt" % (exp_id, cur_spin_id .replace('#', '_').replace(':', '_').replace('@', '_'))
file = open_write_file(file_name=file_name, dir=ds.resdir, force=True)
## Loop over the R2eff structure
# Loop over the points.
for offset, point, oi, di in loop_offset_point(exp_type=EXP_TYPE_CPMG_SQ, frq=frq, return_indices=True):
# Extract the Calculated R2eff.
r2eff = r2effs[ei][0][mi][oi][di]
# Find the defined error setup.
set_r2eff_err = r2eff_errs[di]
# Add the defined error to the calculated error.
r2eff_w_err = r2eff + set_r2eff_err
# Now back-calculate.
for exp_type, frq, ei, mi in loop_exp_frq(return_indices=True):
exp_id = exp_ids[mi]
exp = exps[mi]
sfrq, time_T2, ncycs, r2eff_errs = exp
# Then loop over the spins.
for res_name, res_num, spin_name, params in cur_spins:
cur_spin_id = ":%i@%s"%(res_num, spin_name)
cur_spin = return_spin(cur_spin_id)
### Now back calculate values from parameters, and stuff R2eff it back.
print("Generating data with MODEL:%s, for spin id:%s"%(model_create, cur_spin_id))
r2effs = optimisation.back_calc_r2eff(spins=[cur_spin], spin_ids=[cur_spin_id])
# Define file name
file_name = "%s%s.txt" % (exp_id, cur_spin_id .replace('#', '_').replace(':', '_').replace('@', '_'))
file = open_write_file(file_name=file_name, dir=ds.resdir, force=True)
## Loop over the R2eff structure
# Loop over the points.
for offset, point, oi, di in loop_offset_point(exp_type=EXP_TYPE_CPMG_SQ, frq=frq, return_indices=True):
# Extract the Calculated R2eff.
r2eff = r2effs[ei][0][mi][oi][di]
# Find the defined error setup.
set_r2eff_err = r2eff_errs[di]
# Add the defined error to the calculated error.
r2eff_w_err = r2eff + set_r2eff_err
# Now back-calculate.
for exp_type, frq, ei, mi in loop_exp_frq(return_indices=True):
exp_id = exp_ids[mi]
exp = exps[mi]
sfrq, time_T2, ncycs, r2eff_errs = exp
# Then loop over the spins.
for res_name, res_num, spin_name, params in cur_spins:
cur_spin_id = ":%i@%s" % (res_num, spin_name)
cur_spin = return_spin(spin_id=cur_spin_id)
### Now back calculate values from parameters, and stuff R2eff it back.
print("Generating data with MODEL:%s, for spin id:%s" %
(model_create, cur_spin_id))
r2effs = optimisation.back_calc_r2eff(spins=[cur_spin],
spin_ids=[cur_spin_id])
# Define file name
file_name = "%s%s.txt" % (exp_id, cur_spin_id.replace(
'#', '_').replace(':', '_').replace('@', '_'))
file = open_write_file(file_name=file_name, dir=ds.resdir, force=True)
## Loop over the R2eff structure
# Loop over the points.
for offset, point, oi, di in loop_offset_point(
exp_type=EXP_TYPE_CPMG_SQ, frq=frq, return_indices=True):
# Extract the Calculated R2eff.
r2eff = r2effs[ei][0][mi][oi][di]
# Find the defined error setup.
set_r2eff_err = r2eff_errs[di]
# Now back-calculate.
for exp_type, frq, ei, mi in loop_exp_frq(return_indices=True):
exp_id = exp_ids[mi]
exp = exps[mi]
sfrq, time_T2, ncycs, r2eff_errs = exp
# Then loop over the spins.
for res_name, res_num, spin_name, params in cur_spins:
cur_spin_id = ":%i@%s"%(res_num, spin_name)
cur_spin = return_spin(cur_spin_id)
### Now back calculate values from parameters, and stuff R2eff it back.
print("Generating data with MODEL:%s, for spin id:%s"%(model_create, cur_spin_id))
r2effs = optimisation.back_calc_r2eff(spin=cur_spin, spin_id=cur_spin_id)
# Define file name
file_name = "%s%s.txt" % (exp_id, cur_spin_id .replace('#', '_').replace(':', '_').replace('@', '_'))
file = open_write_file(file_name=file_name, dir=ds.resdir, force=True)
## Loop over the R2eff structure
# Loop over the points.
for offset, point, oi, di in loop_offset_point(exp_type=EXP_TYPE_CPMG_SQ, frq=frq, return_indices=True):
# Extract the Calculated R2eff.
r2eff = r2effs[ei][0][mi][oi][di]
# Find the defined error setup.
set_r2eff_err = r2eff_errs[di]
# Add the defined error to the calculated error.
r2eff_w_err = r2eff + set_r2eff_err
