Hello relax users,
I haven't used relax for too long, so please excuse if this is a daft question.
I am trying to carry out a model free calculation for my relaxation data at two
fields. I'm pretty sure I have good T1, T2 and hetNOE data but at the end of my
fully automated model free run, I receive the following error in the relax
controller window:
relax> pymol.macro_write(data_type='s2', style='classic',
colour_start_name=None, colour_start_rgb=None, colour_end_name=None,
colour_end_rgb=None, colour_list=None, file=None,
dir='/inet/current_USERS/hce06twu/research/AVR/MODEL_FREE_RUNS/relax_run2/final/pymol',
force=True)
Exception raised in thread.
Traceback (most recent call last):
File "/SOFTWARE/relax/relax-2.1.1/gui/analyses/execute.py", line 87, in run
self.run_analysis()
File "/SOFTWARE/relax/relax-2.1.1/gui/analyses/auto_model_free.py", line 803,
in run_analysis
dauvergne_protocol.dAuvergne_protocol(pipe_name=self.data.pipe_name,
pipe_bundle=self.data.pipe_bundle, results_dir=self.data.save_dir,
diff_model=self.data.global_models, mf_models=self.data.mf_models,
local_tm_models=self.data.local_tm_models, grid_inc=self.data.inc,
diff_tensor_grid_inc=self.data.diff_tensor_grid_inc,
mc_sim_num=self.data.mc_sim_num, max_iter=self.data.max_iter,
conv_loop=self.data.conv_loop)
File "/SOFTWARE/relax/relax-2.1.1/auto_analyses/dauvergne_protocol.py", line
235, in __init__
self.execute()
File "/SOFTWARE/relax/relax-2.1.1/auto_analyses/dauvergne_protocol.py", line
736, in execute
self.write_results()
File "/SOFTWARE/relax/relax-2.1.1/auto_analyses/dauvergne_protocol.py", line
899, in write_results
self.interpreter.pymol.macro_write(data_type='s2', dir=dir,
force=True)
File "/SOFTWARE/relax/relax-2.1.1/prompt/uf_objects.py", line 219, in __call__
self._backend(*new_args, **uf_kargs)
File "/SOFTWARE/relax/relax-2.1.1/generic_fns/pymol_control.py", line 498, in
macro_write
commands = create_macro(data_type=data_type, style=style,
colour_start=colour_start, colour_end=colour_end, colour_list=colour_list)
File "/SOFTWARE/relax/relax-2.1.1/generic_fns/pymol_control.py", line 352, in
create_macro
commands = macro(data_type, style, colour_start, colour_end, colour_list)
File "/SOFTWARE/relax/relax-2.1.1/specific_fns/model_free/macro_base.py",
line 502, in create_macro
self.classic_style(data_type, colour_start, colour_end, colour_list,
spin_id)
File "/SOFTWARE/relax/relax-2.1.1/specific_fns/model_free/macro_base.py",
line 91, in classic_style
raise RelaxError("Only a single spin per residue is allowed for the classic
macro style.")
RelaxError: RelaxError: Only a single spin per residue is allowed for the
classic macro style.
I think the output files seem ok, but because of this error I am questioning if
the output is inherently ok.
Many thanks,
James.
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