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Make a '''06_check_intermediate_spin_info.py''' file, with this content. {| class="mw-collapsible mw-collapsed wikitable"! See file content|-|<source lang="python"># Python module imports.import os # relax module imports.from pipe_control import pipesimport lib.iofrom pipe_control.mol_res_spin import spin_loop # Read the state with the setupvar = 'result_06_check_intermediate'results_dir = os.getcwd() + os.sep + var + os.sep + 'final'# Load the state with setup data.state.load(state='results.bz2', dir=results_dir, force=True) # Show pipespipe.display()pipe_name = pipes.cdp_name()pipe_bundle = pipes.get_bundle(pipe_name) # Get modelvalue.write(param='model', file='model.txt', dir=results_dir, force=True)# Get equationvalue.write(param='equation', file='equation.txt', dir=results_dir, force=True) # Inspect manuallyout_results = []i=0for c_s, c_s_mol, c_s_resi, c_s_resn, c_s_id in spin_loop(full_info=True, return_id=True, skip_desel=True): # See what we can extract from the spin container if i == 0of: print dir(c_s) # First convert to string c_s_resi = str(c_s_resi) # Append out_results.append([c_s_mol, c_s_resi, c_s_resn, c_s.element, c_s_id, c_s.model, c_s.equation]) # Print print("molhttps: %s, resi: %s, resn: %s, element: %s, id: %s, model: %s, equation: %s" % tuple(out_results[-1]) ) i += 1 # Write filefile_name = "results_collected_spin_info//github.txt"file_path = libcom/tlinnet/relax_modelfree_scripts/blob/master/06_check_intermediate_spin_info.iopy 06_check_intermediate_spin_info.get_file_path(file_name, results_dir)file = lib.io.open_write_file(file_path, force=True) # Write the file.headings = ["mol", "resi", "resn", "element", "id", "model", "equation"py]lib.io.write_data(out=file, headings=headings, data=out_results)file.close()</source>|}
We would like to extract more info from the spin_containers in the final run.
Run with relax
