Each results file will be loaded into a temporary data pipe and the initial parameter values copied from that. <br>
So Close relax, and start again with new log-filethen add these files. <source lang="bash">relax_disp -g -t log_relax_5_cluster.log</source>
==== Analyse cluster via script ====
Add the following python relax script file to the relax directory.
'''relax_5_clusterrelax_5_ini_cluster.py'''
<source lang="python">
# Taken from the relax disp manual, section 10.6.1 Dispersion script mode - the sample script# Python module imports.from import os import sep # relax module imports.Load the initial state setupfrom auto_analysesstate.relax_disp import Relax_disp # Analysis variables.##################### # The dispersion models.MODELS load(state= ['R2eff', ini_setup.bz2'No Rex', '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 = Noneresults_directory = "cluster_analysis"pre_run_dir = "."
# Cluster filefor selection residues.
cluster_file = "cluster_residues.txt"
# Set up the data pipe.
#######################
# Create the data pipe.
pipe_name = 'base pipe'
pipe_bundle = 'relax_disp'
pipe.create(pipe_name=pipe_name, bundle=pipe_bundle, pipe_type='relax_disp')
# Set the relaxation dispersion experiment type.
relax_disp.exp_type('cpmg fixed')
# Create the spins
script(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', int_method='height')
# Set the spectra experimental properties/settings.
script(file='relax_3_spectra_settings.py', dir=set_dir)
# Cluster residues
resn = line.split()[1]
relax_disp.cluster('NS2_cluster', ":%s@N"%resi)
f.close()
# Check which are clustered
cdp.clustering
# Auto-analysis execution.
##########################
# Save the program state before run.
state.save('pre_run_clusterini_run_cluster.bz2', force=True)</source>
'''relax_6_cluster.py'''<source lang="python">import osfrom auto_analyses.relax_disp import Relax_disp # Do not change!Load the initial state setupstate.load(state='ini_run_cluster.bz2') # Set settings for run.results_directory = os.path.join(os.getcwd(),"model_clustering_analyt")pre_run_directory = os.path.join(os.getcwd(),"model_sel_analyt")pipe_name = 'base pipe'; pipe_bundle = 'relax_disp'MODELS = ['R2eff', 'No Rex', 'CR72', 'IT99']GRID_INC = 21; MC_NUM = 10; MODSEL = 'AIC' # Execute
Relax_disp(pipe_name=pipe_name, pipe_bundle=pipe_bundle, results_dir=results_directory, models=MODELS, grid_inc=GRID_INC, mc_sim_num=MC_NUM, modsel=MODSEL, pre_run_dir=pre_run_dir)
</source>
Inside And the just start relax GUI, then runwith<source lang="pythonbash">script(file='relax_5_clusterrelax_disp relax_5_ini_cluster.py -t log_relax_5_ini_cluster.logrelax_disp relax_6_cluster.py', dir=set_dir)-t log_relax_6_cluster.log
</source>