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'''Ctrl+d''' for Data pipe editorClose relax, and start again with new log-file.
In ==== Analyse via script:====Add the following python relax script file to the relax directory '''relax_3_cluster.py'''
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=== Create data pipe for cluster new analysis ===For the clustered analysis, you need to start again from the empty start pipea new analysis. <br>
You should not load the results from the final pipe, since this will likely be fatal for the clustered analysis. <br>
The auto-analysis is designed to take the pre-run directory name and load the results files for each model itself (not the state file). <br>
The commands be performed in the GUI.<br>
And the just start relax with<source lang="bash"># '''Copy''' Source: '''base pipe''' Dest: '''cluster NS 2-site expanded''', bundle: '''Or with logfilerelax_disp'''. OK# Click '''Switch''' and select '''cluster NS 2-site expanded'''l logfile_cluster. OKtxtNow jump to next [[Tutorial_for_Relaxation_dispersion_analysis_cpmg_fixed_time_recorded_on_varian_as_fid_interleaved#Select_residues_for_clustering | section, to select residues for clustering]].</source>
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# Taken from the relax disp manual, section 10.6.1 Dispersion script mode - the sample script# Python module imports.from os import sep # relax module imports.from auto_analyses.relax_disp import Relax_disp # Analysis variables.##################### # The dispersion models.MODELS = ['NS 2-site expanded'] # The grid search size (the number of increments per dimension).GRID_INC = 21 # The number of Monte Carlo simulations to be used for error analysis at the end of the analysis.MC_NUM = 10 # The model selection technique to use.MODSEL = 'AIC' # Experiment settings#set_dir = "spectrometer_data_processed"set_dir = Nonepre_run = 'final' # Set up the data pipe.copy(pipe_from####################### # Create the data pipe.pipe_name ='base pipe'pipe_bundle = 'relax_disp'pipe.create(pipe_name=pipe_name, bundle=pipe_bundle, pipe_topipe_type='cluster NS 2-site expandedrelax_disp') # Set the relaxation dispersion experiment type.relax_disp.exp_type('cpmg fixed') # Create the spinsscript(file='relax_2_spins.py', dir=set_dir) # Name the isotope for field strength scaling.spin.isotope(isotope='15N') # Read the spectrum from NMRSeriesTab file. The "auto" will generate spectrum name of form: Z_A{i}spectrum.read_intensities(file="peaks_list_max_standard.ser", dir=set_dir, spectrum_id='auto', bundle_toint_method='relax_dispheight')pipe# Set the spectra experimental properties/settings.switchscript(pipe_namefile='cluster NS 2relax_3_spectra_settings.py', dir=set_dir) # Auto-site expandedanalysis execution.########################## # Save the program state before run.state.save('pre_run_cluster', force=True) # Do not change!Relax_disp(pipe_name=pipe_name, pipe_bundle=pipe_bundle, results_dir=pre_run, models=MODELS, grid_inc=GRID_INC, mc_sim_num=MC_NUM, modsel=MODSEL)
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