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ccopen.py

00001 """
cclib (http://cclib.sf.net) is (c) 2006, the cclib development team
and licensed under the LGPL (http://www.gnu.org/copyleft/lgpl.html).
"""

__revision__ = "$Revision: 860 $"


import types

import logfileparser

import adfparser
import gamessparser
import gamessukparser
import gaussianparser
import jaguarparser
import molproparser
import orcaparser


00022 def ccopen(source, *args, **kargs):
    """Guess the identity of a particular log file and return an instance of it.
    
    Inputs:
      source - a single logfile, a list of logfiles, or an input stream

    Returns:
      one of ADF, GAMESS, GAMESS UK, Gaussian, Jaguar, Molpro, ORCA, or
        None (if it cannot figure it out or the file does not exist).
    """

    filetype = None

    # Try to open the logfile(s), using openlogfile.
    if isinstance(source,types.StringTypes) or \
       isinstance(source,list) and all([isinstance(s,types.StringTypes) for s in source]):
        try:
            inputfile = logfileparser.openlogfile(source)
        except IOError, (errno, strerror):
            print "I/O error %s (%s): %s" %(errno, source, strerror)
            return None
        isstream = False
    elif hasattr(source, "read"):
        inputfile = source
        isstream = True
    else:
        raise ValueError

    # Read through the logfile(s) and search for a clue.
    for line in inputfile:

        if line.find("Amsterdam Density Functional") >= 0:
            filetype = adfparser.ADF
            break

        # Don't break in this case as it may be a GAMESS-UK file.
        elif line.find("GAMESS") >= 0:
            filetype = gamessparser.GAMESS

        # This can break, since it is non-GAMESS-UK specific.
        elif line.find("GAMESS VERSION") >= 0:
            filetype = gamessparser.GAMESS
            break

        elif line.find("G A M E S S - U K") >= 0:
            filetype = gamessukparser.GAMESSUK
            break

        elif line.find("Gaussian, Inc.") >= 0:
            filetype = gaussianparser.Gaussian
            break

        elif line.find("Jaguar") >= 0:
            filetype = jaguarparser.Jaguar
            break

        elif line.find("PROGRAM SYSTEM MOLPRO") >= 0:
            filetype = molproparser.Molpro
            break

        # Molpro log files don't have the line above. Set this only if
        #   nothing else is detected, and notice it can be overwritten,
        #   since it does not break the loop.
        elif line[0:8] == "1PROGRAM" and not filetype:
            filetype = molproparser.Molpro

        elif line.find("O   R   C   A") >= 0:
            filetype = orcaparser.ORCA
            break

    # Need to close file before creating a instance.
    if not isstream:
        inputfile.close()
    
    # Return an instance of the chosen class.
    try:
        return filetype(source, *args, **kargs)
    except TypeError:
        print "Log file type not identified."
        raise

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