sys.exit("Error (-plotdata): Only 'yes' or 'no' values are admisible.") ####################### ### MAIN ############## ####################### sys.stdout.write("\a") #loading data points ('N' points for each one of the 'DIM' CVs) N=file_lines(args.INPUT) DIM=file_cols(args.INPUT) P1=load_data(args.INPUT,N,DIM) dK1=[] dK2=[] conv_all=[] # estimate the initial string (P2) of size Min P2 = string_ini(P1,DIM,args.K) Pini=string_ini(P1,DIM,args.K) PiniT=zip(*Pini) # maximun distances of the data to the images of the string maxdistances=maxvec(P1,P2) # Estimate the mean of the voronoid cells P3, fail, free_energy, allpoints, closeP, closeI = voroid_mean(P1,P2,DIM,maxdistances,0) ############################# if (len(args.CV2plot)==3): converg=[] for i in range(args.Niter): print 'Iteration ', (i+1), 'out of ', args.Niter # get voronoid centers
plotdata='yes' else: sys.exit("Error (-plotdata): Only 'yes' or 'no' values are admisible.") ########################## ####### MAIN PROGRAM ##### ########################## sys.stdout.write("\a") #loading the input file ('N' rows 'M' columns or colective variables...CVs) N=file_lines(args.INPUT) M=file_cols(args.INPUT) P1=load_data(args.INPUT,N,M) # estimate the initial string (P2) of size Min P2 = string_ini(P1,M,args.Min) Pini=string_ini(P1,M,args.Min) PiniT=zip(*Pini) # maximun distances of the data to the images of the string maxdistances=maxvec(P1,P2) # Estimate the mean of the voronoid cells P3, fail, free_energy, allpoints, closeP, closeI = voroid_mean(P1,P2,M,maxdistances, 0) # Reparametrization and smoothing of the centers of the voronoid cells dist_to_X2, totalD = dm_vec(P3,args.Min) Pin=np.asarray(P3) Plist=reparam(Pin,M,args.Min,dist_to_X2) #smooth