Source code for schrodinger.test.stu.outcomes.custom.jaguar

"""
workups used only in Jaguar.

"""

from schrodinger.test.stu.outcomes import structure_comparisons

#The code where these properties originate from are noted in below comments
IGNORE_PROPERTIES = (  #from restart.f, subroutine maeout
    's_j_Jaguar_input_file',
    's_j_Jaguar_restart_input_file',
    's_j_Jaguar_restart_mae_file',
    's_j_Jaguar_output_file',
    's_j_Jaguar_log_file',
    's_j_Jaguar_mae_file',
    #from JaguarOutput _Attributes,
    #/mmshare/python/.../jaguar/output.py, _tmp_attributes
    #Can show up in mae's output via qm_descriptors.py
    's_j_Job_ID',
    's_j_Job_Host',
    's_j_Maestro_output_file',
    's_j_Maestro_input_file')


def compare_mae_files(check, reference, *tolerance_list, **tolerances):
    """
    Run compare_mae_files, but ignore a properties used in Jaguar to store
    filename paths.

    """
    for prop in IGNORE_PROPERTIES:
        if prop not in tolerance_list and prop not in tolerances:
            tolerances[prop] = 'IGNORE'
    return structure_comparisons.compare_mae_files(
        check, reference, *tolerance_list, **tolerances)