Python md_common.warning函数代码示例

def parse_cmdline(argv):
    """
    Returns the parsed argument list and return code.
    `argv` is a list of arguments, or `None` for ``sys.argv[1:]``.
    """
    if argv is None:
        argv = sys.argv[1:]

    # initialize the parser object:
    parser = argparse.ArgumentParser(description='Reads in a file and counts the number of columns on the first line.')
    parser.add_argument("-f", "--file", help="The location of the file to be analyzed.")
    parser.add_argument("-n", "--new_name", help="Name of amended file.",
                        default=DEF_NEW_FNAME)
    args = None
    try:
        args = parser.parse_args(argv)
    except IOError as e:
        warning("Problems reading file:", e)
        parser.print_help()
        return args, IO_ERROR
    except KeyError as e:
        warning("Input data missing:", e)
        parser.print_help()
        return args, INPUT_ERROR

    return args, GOOD_RET

def parse_cmdline(argv):
    """
    Returns the parsed argument list and return code.
    `argv` is a list of arguments, or `None` for ``sys.argv[1:]``.
    """
    if argv is None:
        argv = sys.argv[1:]

    # initialize the parser object:
    parser = argparse.ArgumentParser(description='Compares sequential lines of files. If two consecutive lines are '
                                                 'equal, keeps only the first.')
    parser.add_argument("-f", "--src_file", help="The location of the file to be processed.")

    args = None
    try:
        args = parser.parse_args(argv)
    except IOError as e:
        warning("Problems reading file:", e)
        parser.print_help()
        return args, IO_ERROR
    except KeyError as e:
        warning("Input data missing:", e)
        parser.print_help()
        return args, INPUT_ERROR

    return args, GOOD_RET

def parse_cmdline(argv):
    """
    Returns the parsed argument list and return code.
    `argv` is a list of arguments, or `None` for ``sys.argv[1:]``.
    """
    if argv is None:
        argv = sys.argv[1:]

    # initialize the parser object:
    parser = argparse.ArgumentParser(
        description="Creates a new version of a psf file. " "Options include renumbering molecules."
    )
    parser.add_argument(
        "-c",
        "--config",
        help="The location of the configuration file in ini format. "
        "The default file name is {}, located in the "
        "base directory where the program as run.".format(DEF_CFG_FILE),
        default=DEF_CFG_FILE,
        type=read_cfg,
    )
    args = None
    try:
        args = parser.parse_args(argv)
    except IOError as e:
        warning("Problems reading file:", e)
        parser.print_help()
        return args, IO_ERROR
    except (KeyError, InvalidDataError) as e:
        warning(e)
        parser.print_help()
        return args, INPUT_ERROR

    return args, GOOD_RET

def parse_cmdline(argv):
    """
    Returns the parsed argument list and return code.
    :param argv: is a list of arguments, or `None` for ``sys.argv[1:]``.
    """
    if argv is None:
        argv = sys.argv[1:]

    # initialize the parser object:
    parser = argparse.ArgumentParser(description='Calculates the average and standard deviation '
                                                 'for the given radially-corrected free '
                                                 'energy data for a set of coordinates.')
    parser.add_argument("-d", "--base_dir", help="The starting point for a file search "
                                                 "(defaults to current directory)",
                        default=os.getcwd())
    parser.add_argument('-p', "--pattern", help="The file pattern to search for "
                                                "(defaults to '{}')".format(DEF_FILE_PAT),
                        default=DEF_FILE_PAT)
    parser.add_argument('-o', "--overwrite", help='Overwrite existing target file',
                        action='store_true')

    try:
        args = parser.parse_args(argv)
    except SystemExit as e:
        warning(e)
        parser.print_help()
        return [], INPUT_ERROR

    return args, GOOD_RET

def parse_cmdline(argv):
    """
    Returns the parsed argument list and return code.
    :param argv: is a list of arguments, or `None` for ``sys.argv[1:]``.
    """
    if argv is None:
        argv = sys.argv[1:]

    # initialize the parser object:
    parser = argparse.ArgumentParser(description='Calculates the proton dissociation constant '
                                                 '(PKA) for the given radially-corrected free '
                                                 'energy data for a set of coordinates.')
    parser.add_argument("-d", "--base_dir", help="The starting point for a file search "
                                                 "(defaults to current directory)",
                        default=os.getcwd())
    parser.add_argument("-f", "--src_file", help="The single file to read from (takes precedence "
                                                 "over base_dir)")
    parser.add_argument('-p', "--pattern", help="The file pattern to search for "
                                                "(defaults to '{}')".format(DEF_FILE_PAT),
                        default=DEF_FILE_PAT)
    parser.add_argument('-o', "--overwrite", help='Overwrite existing target file',
                        action='store_true')
    parser.add_argument('-c', "--coord_ts", help='Manually entered coordinate of TS. '
                                                 'Used in place of first local maximum.',
                        type=float)
    parser.add_argument("temp", help="The temperature in Kelvin for the simulation", type=float)

    try:
        args = parser.parse_args(argv)
    except SystemExit as e:
        warning(e)
        parser.print_help()
        return [], INPUT_ERROR

    return args, GOOD_RET

def parse_cmdline(argv):
    """
    Returns the parsed argument list and return code.
    `argv` is a list of arguments, or `None` for ``sys.argv[1:]``.
    """
    if argv is None:
        argv = sys.argv[1:]

    # initialize the parser object:
    parser = argparse.ArgumentParser(description='Compares parameters (i.e. bond coeffs) of data files to '
                                                 'determine differences. The first is read to align with the first'
                                                 'column in the dictionary; the rest to the second.')
    parser.add_argument("-c", "--config", help='The location of the configuration file in ini format. See the '
                                               'example file /test/test_data/evbd2d/compare_data_types.ini. '
                                               'The default file name is compare_data_types.ini, located in the '
                                               'base directory where the program as run.',
                        default=DEF_CFG_FILE, type=read_cfg)
    args = None
    try:
        args = parser.parse_args(argv)
    except IOError as e:
        warning("Problems reading file:", e)
        parser.print_help()
        return args, IO_ERROR
    except KeyError as e:
        warning("Input data missing:", e)
        parser.print_help()
        return args, INPUT_ERROR

    return args, GOOD_RET

def parse_cmdline(argv):
    """
    Returns the parsed argument list and return code.
    `argv` is a list of arguments, or `None` for ``sys.argv[1:]``.
    """
    if argv is None:
        argv = sys.argv[1:]

    # initialize the parser object:
    parser = argparse.ArgumentParser(description='Creates pdb files from lammps data, given a template pdb file.')
    parser.add_argument("-c", "--config", help="The location of the configuration file in ini format. "
                                               "The default file name is {}, located in the "
                                               "base directory where the program as run.".format(DEF_CFG_FILE),
                        default=DEF_CFG_FILE, type=read_cfg)
    args = None
    try:
        args = parser.parse_args(argv)
    except IOError as e:
        warning("Problems reading file:", e)
        parser.print_help()
        return args, IO_ERROR
    except (KeyError, InvalidDataError, MissingSectionHeaderError, SystemExit) as e:
        if e.message == 0:
            return args, GOOD_RET
        warning(e)
        parser.print_help()
        return args, INPUT_ERROR

    return args, GOOD_RET

def parse_cmdline(argv):
    """
    Returns the parsed argument list and return code.
    `argv` is a list of arguments, or `None` for ``sys.argv[1:]``.
    """
    if argv is None:
        argv = sys.argv[1:]

    # initialize the parser object:
    parser = argparse.ArgumentParser(description='For each timestep, find the highest protonated state ci^2 and '
                                                 'highest ci^2 for a hydronium. '
                                                 'Currently, this script expects only one protonatable residue.')
    parser.add_argument("-c", "--config", help="The location of the configuration file in ini format. "
                                               "The default file name is {}, located in the "
                                               "base directory where the program as run.".format(DEF_CFG_FILE),
                        default=DEF_CFG_FILE, type=read_cfg)
    args = None
    try:
        args = parser.parse_args(argv)
    except IOError as e:
        warning("Problems reading file:", e)
        parser.print_help()
        return args, IO_ERROR
    except (KeyError, InvalidDataError, SystemExit) as e:
        if e.message == 0:
            return args, GOOD_RET
        warning(e)
        parser.print_help()
        return args, INPUT_ERROR
    return args, GOOD_RET

def read_cfg(floc, cfg_proc=process_cfg):
    """
    Reads the given configuration file, returning a dict with the converted values supplemented by default values.

    :param floc: The location of the file to read.
    :param cfg_proc: The processor to use for the raw configuration values.  Uses default values when the raw
        value is missing.
    :return: A dict of the processed configuration file's data.
    """
    config = ConfigParser()
    try:
        good_files = config.read(floc)
        if not good_files:
            raise IOError('Could not read file {}'.format(floc))
        main_proc = cfg_proc(dict(config.items(MAIN_SEC)), DEF_CFG_VALS, REQ_KEYS, int_list=False)
    except (ParsingError, KeyError) as e:
        raise InvalidDataError(e)
    # Check the config file does not have sections that will be ignored
    for section in config.sections():
        if section not in SECTIONS:
            warning("Found section '{}', which will be ignored. Expected section names are: {}"
                    .format(section, ", ".join(SECTIONS)))
    # # Validate conversion input
    for conv in [COL1_CONV, COL2_CONV]:
        if main_proc[conv]:
            main_proc[conv] = conv_str_to_func(main_proc[conv])
    return main_proc

def parse_cmdline(argv):
    """
    Returns the parsed argument list and return code.
    `argv` is a list of arguments, or `None` for ``sys.argv[1:]``.
    """
    if argv is None:
        argv = sys.argv[1:]

    # initialize the parser object:
    parser = argparse.ArgumentParser(description='Creates a new version of a pdb file. Atoms will be numbered '
                                                 'starting from one. Options include renumbering molecules.')
    parser.add_argument("-c", "--config", help="The location of the configuration file in ini format. "
                                               "The default file name is {}, located in the "
                                               "base directory where the program as run.".format(DEF_CFG_FILE),
                        default=DEF_CFG_FILE, type=read_cfg)
    args = None
    try:
        args = parser.parse_args(argv)
    except IOError as e:
        warning(e)
        parser.print_help()
        return args, IO_ERROR
    except (KeyError, InvalidDataError, SystemExit) as e:
        if e.message == 0:
            return args, GOOD_RET
        warning("Input data missing:", e)
        parser.print_help()
        return args, INPUT_ERROR

    return args, GOOD_RET

def parse_cmdline(argv):
    """
    Returns the parsed argument list and return code.
    `argv` is a list of arguments, or `None` for ``sys.argv[1:]``.
    """
    if argv is None:
        argv = sys.argv[1:]

    # initialize the parser object:
    parser = argparse.ArgumentParser(description='Creates data files from lammps data in the format of a template data '
                                                 'file. The required input file provides the location of the '
                                                 'template file, a file with a list of data files to convert, and '
                                                 '(optionally) dictionaries mapping old data number or types to new, '
                                                 'to reorder and/or check that the atom type order '
                                                 'is the same in the files to convert and the template file. \n'
                                                 'Note: Dictionaries of data types can be made, **assuming the atom '
                                                 'numbers correspond**. The check on whether they do can be used to '
                                                 'make a list of which atom numbers require remapping.')
    parser.add_argument("-c", "--config", help="The location of the configuration file in ini format. "
                                               "The default file name is {}, located in the "
                                               "base directory where the program as run.".format(DEF_CFG_FILE),
                        default=DEF_CFG_FILE, type=read_cfg)
    args = None
    try:
        args = parser.parse_args(argv)
    except IOError as e:
        warning("Problems reading file:", e)
        parser.print_help()
        return args, IO_ERROR
    except KeyError as e:
        warning("Input data missing:", e)
        parser.print_help()
        return args, INPUT_ERROR

    return args, GOOD_RET

def parse_cmdline(argv):
    """
    Returns the parsed argument list and return code.
    :param argv: is a list of arguments, or `None` for ``sys.argv[1:]``.
    """
    if argv is None:
        argv = sys.argv[1:]

    # initialize the parser object:
    parser = argparse.ArgumentParser(description='Sorts the data in given XYZ input file '
                                                 'into bins of the given interval, producing '
                                                 'a VMD-formatted file containing the average '
                                                 'XYZ coordinate, plus a detailed log file.')
    parser.add_argument("-s", "--bin_size", help="The size interval for each bin in Angstroms",
                        default=0.1, type=float)
    parser.add_argument("-c", "--bin_coordinate", help='The xyz coordinate to use for bin sorting',
                        default='z', choices=COORDS)
    parser.add_argument("infile", help="A three-field-per-line XYZ coordinate file to process")

    args = None
    try:
        args = parser.parse_args(argv)
    except SystemExit as e:
        if e.message == 0:
            return args, GOOD_RET
        warning(e)
        parser.print_help()
        return args, INPUT_ERROR

    return args, GOOD_RET

def parse_cmdline(argv=None):
    """
    Returns the parsed argument list and return code.
    :param argv: A list of arguments, or `None` for ``sys.argv[1:]``.
    """
    if argv is None:
        argv = sys.argv[1:]

    # initialize the parser object:
    parser = argparse.ArgumentParser(description='Block averages input data for WHAM')
    parser.add_argument("-d", "--base_dir", help="The starting point for a meta file search "
                                                 "(defaults to current directory)",
                        default=os.getcwd())
    parser.add_argument('-p', "--pattern", help="The meta file pattern to search for "
                                                "(defaults to '{}')".format(DEF_FILE_PAT),
                        default=DEF_FILE_PAT)
    parser.add_argument('-s', "--steps", help="The number of averaging steps to take "
                                              "(defaults to '{}')".format(DEF_STEPS_NUM),
                        type=int, default=DEF_STEPS_NUM)
    parser.add_argument('-o', "--overwrite", help='Overwrite existing locations',
                        action='store_true')

    args = None
    try:
        args = parser.parse_args(argv)
    except SystemExit as e:
        if e.message == 0:
            return args, GOOD_RET
        warning(e)
        parser.print_help()
        return args, INPUT_ERROR

    return args, GOOD_RET

def parse_cmdline(argv):
    """
    Returns the parsed argument list and return code.
    `argv` is a list of arguments, or `None` for ``sys.argv[1:]``.
    """
    if argv is None:
        argv = sys.argv[1:]

    # initialize the parser object:
    parser = argparse.ArgumentParser(description='Grabs selected info from the designated file. '
                                                 'The required input file provides the location of the file. '
                                                 'Optional info is an atom index for the last atom not to consider.')
    parser.add_argument("-c", "--config", help="The location of the configuration file in ini "
                                               "The default file name is {}, located in the "
                                               "base directory where the program as run.".format(DEF_CFG_FILE),
                        default=DEF_CFG_FILE, type=read_cfg)
    args = None
    try:
        args = parser.parse_args(argv)
    except IOError as e:
        warning("Problems reading file:", e)
        parser.print_help()
        return args, IO_ERROR
    except KeyError as e:
        warning("Input data missing:", e)
        parser.print_help()
        return args, INPUT_ERROR

    return args, GOOD_RET

def main(argv=None):
    """
    Runs the main program.

    :param argv: The command line arguments.
    :return: The return code for the program's termination.
    """
    args, ret = parse_cmdline(argv)
    if ret != GOOD_RET or args is None:
        return ret
    found_files = find_files_by_dir(args.base_dir, args.pattern)
    print("Found {} dirs with files to combine".format(len(found_files)))
    for f_dir, files in found_files.items():
        if not files:
            logger.warn("No files with pattern '{}' found for dir '{}'".format(args.pattern, f_dir))
            continue
        combo_file = os.path.join(f_dir, args.target_file)
        if os.path.exists(combo_file) and not args.overwrite:
            warning("Target file already exists: '{}' \n"
                    "Skipping dir '{}'".format(combo_file, f_dir))
            continue
        combo = combine([os.path.join(f_dir, tgt) for tgt in files])
        write_combo(extract_header(os.path.join(f_dir, files[0])), combo, combo_file)

    return GOOD_RET  # success