ttclust.py 文件源码

def init_log(args, mdtrajectory):
    """
    DESCRIPTION
    initialyse the logfile with some information
    ----
    Args:
        args (dict): dictionnary of all arguments (argparse)
    """
    topo = args["top"]
    traj = args["traj"]
    selection_string = args["select_traj"]
    select_align = args["select_alignement"]
    select_rmsd = args["select_rmsd"]
    logname = os.path.splitext(args["logfile"])[0]


    LOGFILE.write("========================================================\n")
    LOGFILE.write("====================  TTCLUST {}  ===================\n"\
        .format(__version__))
    LOGFILE.write("========================================================\n")
    LOGFILE.write("\n")


    LOGFILE.write("************ General information ************\n")
    LOGFILE.write("software version   : {}\n".format(__version__))
    LOGFILE.write("Created on         : {}\n".format(datetime.datetime.now()))
    write_command_line()
    LOGFILE.write("DESTINATION FOLDER : {}\n".format(os.getcwd()+"/"+logname))
    LOGFILE.write("ARGUMENTS : \n")
    LOGFILE.write("  Selection string :\n")
    LOGFILE.write("      Atoms selected in trajectory = {} \n".format(
                                                        selection_string))
    LOGFILE.write("      Atoms selected for alignement = {} \n".format(
                                                        select_align))
    LOGFILE.write("      Atoms selected for RMSD = {} \n".format(select_rmsd))
    LOGFILE.write("  trajectory file  : {} \n".format(traj))
    LOGFILE.write("   Number of frames  : {} \n".format(mdtrajectory.n_frames))
    LOGFILE.write("   Number of atoms  : {} \n".format(mdtrajectory.n_atoms))
    LOGFILE.write("  topology file    : {} \n".format(topo))
    LOGFILE.write("  method used of clusterring : {}".format(args["method"]))
    LOGFILE.write("\n\n")
    if args["ngroup"]:
        LOGFILE.write("  Number of cluster asked: {}\n".format(args["ngroup"]))
    if args["cutoff"]:
        LOGFILE.write("  cutoff for dendrogram clustering: {}\n".format("cutoff"))