Source code for schrodinger.application.aacg.utils

"""
Utilities for working with aacg-related files.

Copyright Schrodinger, LLC. All rights reserved.
"""

################################################################################

from schrodinger import structure
from schrodinger.application.desmond import ffiostructure

################################################################################


def is_aacg_ffio_struct(st_ffio):
    """
    Checks whether the 'aa2mr.py' string is present in the
    's_ffio_name' property of the ffio block (if present).
    """

    if st_ffio.hasFfio():
        ff_name = st_ffio.ffio.property['s_ffio_name']
        if 'aa2mr.py' in ff_name:
            return True

    return False


#------------------------------------------------------------------------------#


def is_aacg_cms_file(cms_file_name):
    """
    Checks whether the 'aa2mr.py' string is present in the
    's_ffio_name' property of the ffio_ff block(s).

    :ivar cms_file_name:
            CMS file name.
    :type cms_file_name:
            string
    """

    for st in structure.StructureReader(cms_file_name):
        if is_aacg_ffio_struct(ffiostructure.FFIOStructure(st)):
            return True

    return False


################################################################################