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Clustering

37 bytes added, 19:00, 19 September 2020
m
Switch from the depreciated <source> tags to <syntaxhighlight>.
=== File with clustering ===
Flat text file with info
<source syntaxhighlight lang="text">
# Optimisation of the Kjaergaard et al., 2013 Off-resonance R1rho relaxation dispersion experiments using the 'DPL' model.
# Residues used for global fitting, in Figure 2.
V52N-HN
A53N-HN
</soucesyntaxhighlight>
=== Cluster these residues ===
Script file: '''relax_global.py'''
<source syntaxhighlight lang="python">
import os
from auto_analyses.relax_disp import Relax_disp
for curspin, mol_name, res_num, res_name, spin_id in spin_loop(full_info=True, return_id=True, skip_desel=False):
print curspin.select, curspin.name, curspin.isotope, mol_name, res_num, res_name, spin_id
</sourcesyntaxhighlight>
Execute with:
relax -p relax_global.py
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