modify_lock_in_ctrl_file()
# 2. apply fixing the parameters refinement locks to *.pcr
execute_lock_by_ctrl_scheme()
# 3. generate the new *ctrl file with N steps of one parameter value change
print 'Enter one parameter that will be parameterized?'
a0=raw_input().split()[0]
print 'Type in the name of parameters to refine:'
print 'Hint: a,b,c,alpha,beta,gamma,atomXpos, atomOcc, atomBiso, bgg2'
a1=raw_input()
a2="_".join( [i.strip() for i in a1.split(',')] )
nn=a0+'_parametrisation_'+a2
print 'Enter minimum value for the the range of the variable %s :' %a0
a3=float(raw_input())
print 'Enter highest value for the the range of the variable %s :' %a0
a4=float(raw_input())
# generate parametrized *ctrl
df_par_step=step_generator().parameterize(phase,a0,a3,a4,10,nn,a1)
# 4. set up folders and run refinements
step_generator().organize_subfolders(nn)
step_generator().run_parametrized_refinement(nn)
# 5. extract the results and build a DataFrame in _results folder
strategy_results.get_results_parametrisation(nn,df_par_step)
print 'Enter minimum value for the the range of the variable %s :' %par_par a3=float(raw_input()) print 'Enter highest value for the the range of the variable %s :' %par_par a4=float(raw_input()) print 'Number of step in the parameterisaton: ' a5=int(raw_input()) storeFiles=store_pcr_ctrl() if unlock=='all': # generate parametrized *ctrl df_par_step=step_generator().parameterize_all_free(phase,par_par,a3,a4,a5,folder_name,unlock) else: modify_lock_in_ctrl_file() execute_lock_by_ctrl_scheme() # generate parametrized *ctrl df_par_step=step_generator().parameterize(phase,par_par,a3,a4,a5,folder_name,unlock) # 4. set up folders and run refinements step_generator().organize_subfolders(folder_name) step_generator().run_parametrized_refinement(folder_name) # 5. extract the results and build a DataFrame in _results folder strategy_results.get_results_parametrisation(folder_name,df_par_step) restore_pcr_ctrl(storeFiles)
