Trusted, Bureaucrats
1,382
edits
Changes
Jump to navigation
Jump to search
Copy '''04_run_default_with_tolerance_lim.py''' to '''05_run_def_MC20.py'''<source lang="bash">cp 04_run_default_with_tolerance_lim.py 05_run_def_MC20.py</source> and modify last lines:{| class="mw-collapsible mw-collapsed wikitable"! See file content|-|<source lang="python"># The number of Monte Carlo simulations to be used for error analysis at the end of the analysis.#MC_NUM = 500MC_NUM = 20 # The diffusion model. Standard is 'Fully automated', which means: DIFF_MODEL=['local_tm', 'sphere', 'prolate', 'oblate', 'ellipsoid', 'final']# 'local_tm', 'sphere', ''prolate', 'oblate', 'ellipsoid', or 'final'#DIFF_MODEL = 'local_tm'DIFF_MODEL = ['local_tm', 'sphere', 'prolate', 'oblate', 'ellipsoid', 'final'] # The maximum number of iterations for the global iteration. Set to None, then the algorithm iterates until convergence.MAX_ITER = None # Automatic looping over all rounds until convergence (must be a boolean value of True or False). Standard ishttps: conv_loop=True : and cannot be changed in the GUI//github.CONV_LOOP = True # Change some minimise opt paramscom/tlinnet/relax_modelfree_scripts/blob/master/05_run_def_MC20. # This goes into: minimisepy 05_run_def_MC20.execute(self.min_algor, func_tol=self.opt_func_tol, max_iter=self.opt_max_iterations)######################dAuvergne_protocol.opt_func_tol = 1e-5 # Standard: opt_func_tol = 1e-25 #dAuvergne_protocol.opt_max_iterations = 1000 # Standard: opt_max_iterations = int(1e7)#dAuvergne_protocol.opt_func_tol = 1e-10 # Standard: opt_func_tol = 1e-25 #dAuvergne_protocol.opt_max_iterations = int(1e5) # Standard: opt_max_iterations = int(1e7) ##################################### # The results dir.var = 'result_05'results_dir = os.getcwd() + os.sep + var # Save the state before running. Open and check in GUI!state.save(state=var+'_ini.bz2', dir=results_dir, force=True) # To check in GUI# relax -g# File -> Open relax state# In folder "result_03" open "result_03_ini.bz2"# View -> Data pipe editor# Right click on pipe, and select "Associate with a new auto-analysis" dAuvergne_protocol(pipe_name=name, pipe_bundle=bundle_name, results_dir=results_dir, diff_model=DIFF_MODEL, mf_models=MF_MODELS, local_tm_models=LOCAL_TM_MODELS, grid_inc=GRID_INC, min_algor=MIN_ALGOR, mc_sim_num=MC_NUM, max_iter=MAX_ITER, conv_loop=CONV_LOOP)</source>|}py]
So let us assign 1 to a run normal settings, and only MC=20.
* MC_NUM = 20
