Hi everyone,
Thanks Ed and Sébastien for your answers.
The minimization with the ellipsoid tensor took good 31 rounds and finally it
passed the convergence test.
Now I face anther issue, I couldn't make the program run through the model
selection. It crashes during the Monte Carlo simulation. Apparently it has
some trouble reading in the back calculated data.
Here I attached the last steps before crashing
I'll appreciate any feedback.
Thanks in advance
Daniel
relax> monte_carlo.create_data(method='back_calc')
Traceback (most recent call last):
File "/soft/group/relax/relax-1.3/relax", line 358, in ?
Relax()
File "/soft/group/relax/relax-1.3/relax", line 126, in __init__
self.interpreter.run(self.script_file)
File "/soft/group/relax/relax-1.3/prompt/interpreter.py", line 287, in run
return run_script(intro=self.__intro_string, local=locals(),
script_file=script_file, quit=self.__quit_flag,
show_script=self.__show_script, raise_relax_error=self.__raise_relax_error)
File "/soft/group/relax/relax-1.3/prompt/interpreter.py", line 533, in
run_script
return console.interact(intro, local, script_file, quit,
show_script=show_script, raise_relax_error=raise_relax_error)
File "/soft/group/relax/relax-1.3/prompt/interpreter.py", line 429, in
interact_script
execfile(script_file, local)
File "full_analysis_last.py", line 197, in ?
dAuvergne_protocol(diff_model=DIFF_MODEL, mf_models=MF_MODELS,
local_tm_models=LOCAL_TM_MODELS, pdb_file=PDB_FILE, seq_args=SEQ_ARGS,
het_name=HET_NAME, relax_data=RELAX_DATA, unres=UNRES, exclude=EXCLUDE,
bond_length=BOND_LENGTH, csa=CSA, hetnuc=HETNUC, proton=PROTON,
grid_inc=GRID_INC, min_algor=MIN_ALGOR, mc_num=MC_NUM, conv_loop=CONV_LOOP)
File "/soft/group/relax/relax-1.3/auto_analyses/dauvergne_protocol.py",
line 401, in __init__
self.interpreter.monte_carlo.create_data()
File "/soft/group/relax/relax-1.3/prompt/monte_carlo.py", line 77, in
create_data
monte_carlo.create_data(method=method)
File "/soft/group/relax/relax-1.3/generic_fns/monte_carlo.py", line 69, in
create_data
data = create_mc_data(data_index)
File "/soft/group/relax/relax-1.3/specific_fns/model_free/main.py", line
1175, in create_mc_data
value = self.back_calc_ri(spin_index=global_index,
ri_label=spin.ri_labels[j], frq_label=spin.frq_labels[spin.remap_table[j]],
frq=spin.frq[spin.remap_table[j]])
File "/soft/group/relax/relax-1.3/specific_fns/model_free/main.py", line
452, in back_calc_ri
if hasattr(cdp, 'diff_tensor') and (cdp.diff_tensor.type == 'spheroid' or
cdp.diff_tensor.type == 'ellipsoid') and (not hasattr(spin, 'xh_vect') or not
spin.xh_vect):
ValueError: The truth value of an array with more than one element is
ambiguous. Use a.any() or a.all()
Dr. Daniel Pérez
Institut für Molekularbiologie und Biophysik
Schafmattstrasse 20
ETH-Hönggerberg, HPK G 5
CH-8093 Zürich
Phone: +41 44 633 25 37
E-mail: daniel.perez@xxxxxxxxxxxxxxxx
Re: Ellipsoid minimization does not converge