mailerror at the end of model free calc.


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Posted by James Tolchard (CHE) on November 05, 2012 - 14:20:
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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