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# De-select for analysis those spins who have bad data
deselect.all()
* # Inspect which residues should be analysed together for a clustered/global fit.<source lang="bash">cluster_ids = [":13@N",":15@N",":16@N",":25@N"]sel_ids
== Bugs un-covered ==
* The GUI is not updated when script 2 loaded, but only after spin deselection. There should be a "button" to force a "refresh" of the GUI.
* The "temp_state.bz" saved state can not be loaded in the GUI. Error message:
<source lang="python">
Traceback (most recent call last):
File "gui/relax_gui.pyc", line 841, in state_load
File "gui/relax_gui.pyc", line 893, in sync_ds
File "gui/analyses/auto_relax_disp.pyc", line 646, in sync_ds
TypeError: int() argument must be a string or a number, not 'NoneType'
</source>
This probably due the above error
Forced creation of a TOC - this will improve the formatting on the main page 'Did you know...' section.
__TOC__
== Data background ==
This is data recorded at 600 and 950 MHz.<br>
== Further analysis steps ==
Load the final state * Inspect which residues should not be included in analysis
<source lang="bash">
# Now simulate that all spins are first deselected, and then selected.
deselect.all()
sel_ids = [
":4@HN12",":5@HN",":6@HN",":7@HN",":10@HN",":11@HN51",
]
for sel_spin in sel_ids:
print("Selecting spin %s"%desel_spinsel_spin) select.spin(spin_id=desel_spinsel_spin, change_all=False)</source>
# Cluster spins
print("Adding spin %s to cluster"%curspin)
relax_disp.cluster('model_cluster', curspin)
# Show the pipe
print("\nPrinting all the available pipes.")
pipe.display()
# Get the selected models
print("\nChecking which model is stored per spin.")
for curspin, mol_name, res_num, res_name, spin_id in spin_loop(full_info=True, return_id=True, skip_desel=False):
print("For spin_id '%s the model is '%s''"%(spin_id, curspin.model))
# Copy pipe and switch to it.
pipe.copy(pipe_from="final - relax_disp", pipe_to="relax_disp_cluster", bundle_to="relax_disp_cluster")
pipe.switch(pipe_name="relax_disp_cluster")
pipe.display()
# Go again with clustered spins.
relax_disp.Relax_disp(pipe_name="relax_disp_cluster", pipe_bundle="relax_disp_cluster", results_dir=outdir+sep+"cluster", models=MODELS, grid_inc=GRID_INC, mc_sim_num=MC_NUM, exp_mc_sim_num=None, modsel=MODSEL, pre_run_dir=None, optimise_r2eff=False, insignificance=0.0, numeric_only=False, mc_sim_all_models=False, eliminate=True, set_grid_r20=set_grid_r20, r1_fit=r1_fit)
# Get the clustered fitted values
print("\nChecking which value is stored per spin.")
kex = None
for curspin, mol_name, res_num, res_name, spin_id in spin_loop(full_info=True, return_id=True, skip_desel=False):
if kex == None:
kex = curspin.kex
self.assertEqual(curspin.kex, kex)
print("For spin_id %s the kex is %.3f"%(spin_id, kex))
</source>
[[Category:Tutorials]]
[[Category:Relaxation dispersion analysis]]
