Author: tlinnet
Date: Mon Aug 4 16:27:51 2014
New Revision: 24933
URL: http://svn.gna.org/viewcvs/relax?rev=24933&view=rev
Log:
Made function return_r1_err_data() be dependent on model type.
sr #3135(https://gna.org/support/?3135): Optimisation of the R1 relaxation
rate for the off-resonance R1rho relaxation dispersion models.
Modified:
branches/R1_fitting/specific_analyses/relax_disp/data.py
Modified: branches/R1_fitting/specific_analyses/relax_disp/data.py
URL:
http://svn.gna.org/viewcvs/relax/branches/R1_fitting/specific_analyses/relax_disp/data.py?rev=24933&r1=24932&r2=24933&view=diff
==============================================================================
--- branches/R1_fitting/specific_analyses/relax_disp/data.py (original)
+++ branches/R1_fitting/specific_analyses/relax_disp/data.py Mon Aug 4
16:27:51 2014
@@ -4143,38 +4143,78 @@
# Initialise the data structure.
r1_err = -ones((spin_num, field_count), float64)
+ # Set testing flags.
+ flags = [False]*field_count
+
# Check for the presence of data.
- if not hasattr(cdp, 'ri_ids'):
+ if not hasattr(cdp, 'ri_ids') and spins[0].model not in
MODEL_LIST_R1RHO_FIT_R1:
+ warn_text = "No R1 relaxation data has been loaded. Setting it to
0.0. This is essential for the proper handling of offsets in off-resonance
R1rho experiments."
+ error_text = "No R1 relaxation data has been loaded. This is
essential for the proper handling of offsets in off-resonance R1rho
experiments."
if has_r1rho_exp_type():
- warn(RelaxWarning("No R1 relaxation data has been loaded. This
is essential for the proper handling of offsets in off-resonance R1rho
experiments."))
- return 0.0 * r1_err
-
- # Loop over the Rx IDs.
- flags = [False]*field_count
- for ri_id in cdp.ri_ids:
- # Only use R1 data.
- if cdp.ri_type[ri_id] != 'R1':
- continue
-
- # The frequency.
- frq = cdp.spectrometer_frq[ri_id]
- mi = return_index_from_frq(frq)
-
- # Flip the flag.
- flags[mi] = True
-
+ # For all R1rho models using R1, raise an error, if R1 has not
been loaded.
+ if spins[0].model in MODEL_LIST_R1RHO_W_R1:
+ raise RelaxError(error_text)
+
+ # For all models not listed in R1rho models, raise a warning,
and set 0.0 as value.
+ else:
+ warn(RelaxWarning(warn_text))
+ r1_err = 0.0 * r1_err
+
+ # For all non-R1rho experiments, return 0.0.
+ else:
+ r1_err = 0.0 * r1_err
+
+ # Return the data.
+ return r1_err
+
+ # For all R1rho models fitting R1.
+ elif spins[0].model in MODEL_LIST_R1RHO_FIT_R1:
# Spin loop.
for si in range(spin_num):
- # FIXME: This is a kludge - the data randomisation needs to be
incorporated into the dispersion base_data_loop() method and the standard
Monte Carlo simulation pathway used.
- # Randomise the R1 data, when required.
- if sim_index != None and (not hasattr(spins[si], 'ri_data_sim')
or ri_id not in spins[si].ri_data_sim):
- randomise_R1(spin=spins[si], ri_id=ri_id, N=cdp.sim_number)
-
- # Store the data.
- if sim_index != None:
- r1_err[si, mi] = spins[si].ri_data_err_sim[ri_id][sim_index]
- else:
- r1_err[si, mi] = spins[si].ri_data_err[ri_id]
+ # Assign spin:
+ spin = spins[si]
+
+ # Loop over exp type and frq.
+ for exp_type, frq, ei, mi in loop_exp_frq(return_indices=True):
+ # Assign key
+ r20_key = generate_r20_key(exp_type=exp_type, frq=frq)
+
+ # If no Monte-Carlo simulations has been performed, there
will be no error.
+ if not hasattr(spin, 'r1_fit_err'):
+ r1_err[si, mi] = None
+
+ else:
+ r1_err[si, mi] = spin.r1_fit_err[r20_key]
+
+ # Flip the flag.
+ flags[mi] = True
+
+ else:
+ # Loop over the Rx IDs.
+ for ri_id in cdp.ri_ids:
+ # Only use R1 data.
+ if cdp.ri_type[ri_id] != 'R1':
+ continue
+
+ # The frequency.
+ frq = cdp.spectrometer_frq[ri_id]
+ mi = return_index_from_frq(frq)
+
+ # Flip the flag.
+ flags[mi] = True
+
+ # Spin loop.
+ for si in range(spin_num):
+ # FIXME: This is a kludge - the data randomisation needs to
be incorporated into the dispersion base_data_loop() method and the standard
Monte Carlo simulation pathway used.
+ # Randomise the R1 data, when required.
+ if sim_index != None and (not hasattr(spins[si],
'ri_data_sim') or ri_id not in spins[si].ri_data_sim):
+ randomise_R1(spin=spins[si], ri_id=ri_id,
N=cdp.sim_number)
+
+ # Store the data.
+ if sim_index != None:
+ r1_err[si, mi] =
spins[si].ri_data_err_sim[ri_id][sim_index]
+ else:
+ r1_err[si, mi] = spins[si].ri_data_err[ri_id]
# Check the data to prevent user mistakes.
for mi in range(field_count):
r24933 - /branches/R1_fitting/specific_analyses/relax_disp/data.py