Looks like it is an issue with "ave=False" flag in "structure.vectors", rather then "deselect.read". The NMR ensemble I have consists of two structured domains, connected with a flexible loop, i.e. the overall RMSD is fairly high and the N-H vectors in different models are likely to be quite different. Can this be the reason for the previously mentioned exception?
Thank you, Vitaly On Fri, Oct 7, 2011 at 15:28, V.V. <[email protected]> wrote: > Hi Edward, > > I am running "dauvergne_protocol" script for my protein. The > "local_tm" and "sphere" models calculations proceeded fine, but with > prolate/oblate/ellipsoid diffusion tensors an exception is thrown (the > output is below). I have run the same script successfully before. The > difference is that I have excluded several mobile residues and using > "ave=False" in "structure.vectors" (the pdb file is an NMR ensemble, > 20 models). If necessary, I can send the input files separately. Relax > revision is 14809. > > Thank you, > Vitaly > > Traceback (most recent call last): > File "/home/vitalyv/relax/multi/uni_processor.py", line 136, in run > self.callback.init_master(self) > File "/home/vitalyv/relax/multi/processor.py", line 263, in > default_init_master > self.master.run() > File "/home/vitalyv/relax/relax.py", line 174, in run > self.interpreter.run(self.script_file) > File "/home/vitalyv/relax/prompt/interpreter.py", line 300, 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 "/home/vitalyv/relax/prompt/interpreter.py", line 610, in run_script > return console.interact(intro, local, script_file, quit, > show_script=show_script, raise_relax_error=raise_relax_error) > File "/home/vitalyv/relax/prompt/interpreter.py", line 495, in > interact_script > exec_script(script_file, local) > File "/home/vitalyv/relax/prompt/interpreter.py", line 383, in exec_script > runpy.run_module(module, globals) > File "/usr/lib/python2.7/runpy.py", line 180, in run_module > fname, loader, pkg_name) > File "/usr/lib/python2.7/runpy.py", line 72, in _run_code > exec code in run_globals > File "/home/vitalyv/relax/wtpln/dauvergne_protocol.py", line 218, in <module> > dAuvergne_protocol(pipe_name=name, diff_model=DIFF_MODEL, > mf_models=MF_MODELS, local_tm_models=LOCAL_TM_MODELS, > grid_inc=GRID_INC, min_algor=MIN_ALGOR, mc_sim_num=MC_NUM, > conv_loop=CONV_LOOP) > File "/home/vitalyv/relax/auto_analyses/dauvergne_protocol.py", line > 223, in __init__ > self.execute() > File "/home/vitalyv/relax/auto_analyses/dauvergne_protocol.py", line > 596, in execute > self.interpreter.grid_search(inc=inc) > File "/home/vitalyv/relax/prompt/minimisation.py", line 106, in grid_search > minimise.grid_search(lower=lower, upper=upper, inc=inc, > constraints=constraints, verbosity=verbosity) > File "/home/vitalyv/relax/generic_fns/minimise.py", line 146, in grid_search > processor_box.processor.run_queue() > File "/home/vitalyv/relax/multi/uni_processor.py", line 149, in run_queue > command.run(self, completed) > File > "/home/vitalyv/relax/specific_fns/model_free/multi_processor_commands.py", > line 144, in run > raise Capturing_exception(rank=processor.rank(), name=processor.get_name()) > Capturing_exception: > > ------------------------------------------------------------------------------------------------------------------------ > > File > "/home/vitalyv/relax/specific_fns/model_free/multi_processor_commands.py", > line 132, in run > results = self.optimise() > File > "/home/vitalyv/relax/specific_fns/model_free/multi_processor_commands.py", > line 185, in optimise > results = grid_point_array(func=self.mf.func, args=(), > points=self.opt_params.subdivision, > verbosity=self.opt_params.verbosity) > File "/usr/lib/python2.7/site-packages/minfx/grid.py", line 282, in > grid_point_array > f = func(*(points[k],)+args) > File "/home/vitalyv/relax/maths_fns/mf.py", line 517, in func_diff > self.diff_data.calc_ci(data, self.diff_data) > File "/home/vitalyv/relax/maths_fns/weights.py", line 80, in calc_spheroid_ci > data.ci[0] = 0.25 * data.three_dz2_one**2 > > > Nested Exception from sub processor > Exception type: ValueError > Message: setting an array element with a sequence. > _______________________________________________ relax (http://nmr-relax.com) This is the relax-users mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-users
