print('no inputs specified, please run ccCalc before') exit() else: #Run ccCalc with initial args list hklin = " ".join(str(x) for x in args.structures) C = subprocess.Popen('ccCalc -f %s' % (hklin), cwd=os.getcwd()) #C = subprocess.Popen('/opt/pxsoft/bin/ccCalc', '-h',cwd=os.getcwd()) correlationFile = ('ccCluster_log.txt') else: correlationFile = args.DISTfile CC = Clustering(correlationFile) Tree = CC.avgTree() etiquets = CC.createLabels() threshold = CC.thrEstimation() fileType = CC.inputType() # #Main part of the program # #with the different options, we can chose # # to process through the shell, # #count the multiplicity of the highest cluster def main(): if args.threshold: threshold = args.threshold else: threshold = CC.thrEstimation() if args.shell: CC.checkMultiplicity(threshold)