if args.max:
maxCores = args.max
if args.step == "em":
if (not os.path.isfile(FileNames.GROMPP_EM)):
print "File %s is required to proceed"%FileNames.GROMPP_EM
sys.exit(1)
filePathList = glob.glob("%s/%s"%(ProjectDirectories.CONF_DIR,"conf*.pdb"))
filePathList = sorted_nicely(set(filePathList))
CpcUtil.buildMDWorkflow(getEmProjectName(),FileNames.GROMPP_EM,filePathList,maxCores=maxCores)
elif args.step == "prod":
if (not os.path.isfile(FileNames.GROMPP_PROD)):
print "File %s is required to proceed"%FileNames.GROMPP_PROD
sys.exit(1)
print "Starting a prod project"
filePathList = glob.glob("%s/%s"%(ProjectDirectories.EQUILIBRATION_DIR,"conf*.gro"))
filePathList = sorted_nicely(set(filePathList))
# cmdLine = "\"-npme 42\""
# CpcUtil.buildMDWorkflow(getProjectName(),FileNames.GROMPP_PROD,filePathList,maxCores=maxCores,cmdLine=cmdLine)
CpcUtil.buildMDWorkflow(getProjectName(),FileNames.GROMPP_PROD,filePathList,maxCores=maxCores)
