#peak_list[73] = ('7.655','7.653') name_file = path_local + "/database/bmse000408.str" c = Metabolite(name_file) shift = c.initial_shift(name_file) c = Metabolite(name_file, shift) c.tocsy_pattern = c.tocsy() dict_assignment = assignment(c, peak_list) for key in dict_assignment.keys() : print key, dict_assignment[key] print '_'*10 list_show_ranking = ranking(c,peak_list,dict_assignment) sum_ranking, best_pattern = best_pattern_generation(list_show_ranking) print sum_ranking print c.tocsy_pattern for item in list_show_ranking : print item c, dict_assignment, final_hausdorff,fraction_hausdorff,sum_ranking,best_pattern = iterative_matching(c, peak_list) print sum_ranking print c.tocsy_pattern #print '_'*10 #for key in dict_assignment.keys(): # print key, dict_assignment[key] print '_'*10 #list_show_ranking = ranking(c, peak_list, dict_assignment) #for item in list_show_ranking : # print item, '*' local_flow(c,peak_list,best_pattern) print '_'*10 for key_tocsy in c.tocsy_pattern.keys(): print key_tocsy, c.tocsy_pattern[key_tocsy]
if nb_peaks_fin >= 0.7 * len(tocsy_initial): print metabolite.name, nb_peaks_fin, "over ", len(tocsy_initial) # print 'probability accepted : %.4f'%probability_threshold(hausdorff_distance) for item_showing in list_showing: print item_showing[0], item_showing[1], ": ", item_showing[2], item_showing[3], item_showing[4] else: pass return None ############################## ### TEST of the module if __name__ == "__main__": path_local = str(os.getcwd()) peak_list, volume_list = spectrum(path_local + "/Exp_peak_list/43-sn10.peaks") name_file = path_local + "/database/bmse000408.str" c = Metabolite(name_file) shift = c.initial_shift(name_file) c = Metabolite(name_file, shift) c.tocsy_pattern = c.tocsy() dict_assignment = assignment(c, peak_list) for key in dict_assignment: print key, dict_assignment[key] c, dict_assignment, final_hausdorff, fraction_hausdorff = iterative_matching(c, peak_list) print final_hausdorff, fraction_hausdorff # print peaks_found(dict_assignment) showAssignment(c, dict_assignment, peak_list, final_hausdorff, fraction_hausdorff) print peak_list[73]