Example #1
0
        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)