mailLooping over incomplete data-set


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Posted by Troels Emtekær Linnet on December 10, 2013 - 16:31:
Hi Edward.

I get this warning for a R1rho dataset I am trying.

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  File "/Users/tlinnet/software/relax_trunk/test_suite/system_tests/relax_disp.py", line 2590, in test_r1rho_kjaergaard
    relax_disp.Relax_disp(pipe_name=pipe_name, pipe_bundle=pipe_bundle, results_dir=ds.tmpdir, models=MODELS, grid_inc=GRID_INC, mc_sim_num=MC_NUM, modsel=MODSEL)
  File "/Users/tlinnet/software/relax_trunk/auto_analyses/relax_disp.py", line 116, in __init__
    self.run()
  File "/Users/tlinnet/software/relax_trunk/auto_analyses/relax_disp.py", line 451, in run
    self.optimise(model=model)
  File "/Users/tlinnet/software/relax_trunk/auto_analyses/relax_disp.py", line 350, in optimise
    self.interpreter.grid_search(inc=self.grid_inc)
  File "/Users/tlinnet/software/relax_trunk/prompt/uf_objects.py", line 221, in __call__
    self._backend(*new_args, **uf_kargs)
  File "/Users/tlinnet/software/relax_trunk/pipe_control/minimise.py", line 152, in grid_search
    grid_search(lower=lower, upper=upper, inc=inc, constraints=constraints, verbosity=verbosity)
  File "/Users/tlinnet/software/relax_trunk/specific_analyses/relax_disp/api.py", line 1093, in grid_search
    self.minimise(min_algor='grid', lower=lower, upper=upper, inc=inc, constraints=constraints, verbosity=verbosity, sim_index=sim_index)
  File "/Users/tlinnet/software/relax_trunk/specific_analyses/relax_disp/api.py", line 1142, in minimise
    self._minimise_r2eff(min_algor=min_algor, min_options=min_options, func_tol=func_tol, grad_tol=grad_tol, max_iterations=max_iterations, constraints=constraints, scaling=scaling, verbosity=verbosity, sim_index=sim_index, lower=lower, upper=upper, inc=inc)
  File "/Users/tlinnet/software/relax_trunk/specific_analyses/relax_disp/api.py", line 382, in _minimise_r2eff
    values.append(average_intensity(spin=spin, exp_type=exp_type, frq=frq, point=point, time=time, sim_index=sim_index))
  File "/Users/tlinnet/software/relax_trunk/specific_analyses/relax_disp/disp_data.py", line 112, in average_intensity
    int_keys = find_intensity_keys(exp_type=exp_type, frq=frq, point=point, time=time)
  File "/Users/tlinnet/software/relax_trunk/specific_analyses/relax_disp/disp_data.py", line 345, in find_intensity_keys
    raise RelaxError("No intensity data could be found corresponding to the spectrometer frequency of %s MHz, dispersion point of %s and relaxation time of %s s." % (frq*1e-6, point, time))
RelaxError: RelaxError: No intensity data could be found corresponding to the spectrometer frequency of 799.7773991 MHz, dispersion point of 431.0 and relaxation time of 0.14 s.
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It is true, that there is no intensity for this combination.

But does relax not accept incomplete datasets ?

I guess this is related to:
http://thread.gmane.org/gmane.science.nmr.relax.scm/19695

Where it loops over each experiment type, spectrometer frequency, offset and dispersion point.



Best
Troels


Troels Emtekær Linnet

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