Source code for schrodinger.application.jaguar.autots_exceptions

"""
Custom AutoTS exceptions
"""
# Contributors: Leif D. Jacobson

from schrodinger.application.jaguar import file_logger
from schrodinger.application.jaguar.exceptions import JaguarUserFacingException

# exceptions raised in templating


class TemplateGuessFailure(JaguarUserFacingException):
    """
    Templating failed to generate a TS guess.
    """


class TemplateAtomMapFailure(JaguarUserFacingException):
    """
    unable to generate atom mapping for input->template
    """


class CategoryOrderError(JaguarUserFacingException):
    """
    reaction category order is out of acceptable range
    """


class UnknownChiralityError(JaguarUserFacingException):
    """
    Unable to determine chirality of a chiral center.
    """


# exceptions raised in predicting active bonds


class ActiveBondSearchFailure(JaguarUserFacingException):
    """
    Failure to locate active bonds by simple search.
    """


class GhostAtomIndexError(JaguarUserFacingException):
    """
    Ghost/dummy atoms are not at the end of the atom list.
    """


class UFFFailure(JaguarUserFacingException):
    """
    Failed to optimize with UFF
    """


class MCSFailure(JaguarUserFacingException):
    """
    canvas mcs failed
    """


class MappingError(JaguarUserFacingException):
    """
    indicates a mapping between incorrect atom types
    """


# exceptions raised in renumbering reaction


class Sn2Failure(JaguarUserFacingException):
    """ failed to do sn2 renumbering """


class IsomerError(JaguarUserFacingException):
    """ two structures are not isomers and are being compared """


class UndefinedBondOperation(JaguarUserFacingException):
    """
    the bond operation is undefined
    """


# exception for preformatiion


class UnsupportedReaction(JaguarUserFacingException):
    """
    Reaction type is unsupported for complex formation
    """


# exceptions raise by main critical points algorithm


class MMTypingFailure(JaguarUserFacingException):
    """ Failure to correctly type the FF """

    def __init__(self, msg, st=None):
        super(MMTypingFailure, self).__init__(msg)
        if st is not None:
            fname = "mm_typing_failure.mae"
            st.append(fname)
            file_logger.register_file(fname)


class InsertionError(JaguarUserFacingException):
    """ failed to insert into min_list """


class ConnectionError(JaguarUserFacingException):
    """ tried to connect same two structures twice """


class IRCFailure(JaguarUserFacingException):
    pass


class IRCVettingFailure(ValueError):
    """ TS failed IRC vetting """


class ChiralityMismatchError(JaguarUserFacingException):
    pass


class TransformError(JaguarUserFacingException):
    pass


class TSFailure(JaguarUserFacingException):
    pass


class FinalTSFailure(JaguarUserFacingException):
    pass


class TSEnergyError(JaguarUserFacingException):
    pass


class TSFrequencyError(JaguarUserFacingException):
    """ transition state has wrong number of imaginary frequencies """

    def __init__(self, msg, n_neg_freqs):
        super(TSFrequencyError, self).__init__(msg)
        self.n_neg_freqs = n_neg_freqs


class TSDisplacementError(JaguarUserFacingException):
    """ TS has wrong number of modes but displacement criteria were neglected"""
    pass


class BondError(JaguarUserFacingException):
    """ no bonds are broken/formed in relax_ts """


class JobFailure(JaguarUserFacingException):
    """ a jaguar job failed """


class OptimizationFailure(JaguarUserFacingException):
    """ a jaguar optimization ran out of cycles """


class IRCEndpointError(JaguarUserFacingException):
    """ the irc endpoints are the same geometry """


class CriticalPointsFailure(JaguarUserFacingException):
    """ generic error in critical_points.py, output summary was printed """


class PathFailure(JaguarUserFacingException):
    """ failure in fitting the path """


class SpectatorMoleculeError(JaguarUserFacingException):
    """ Spectator molecules are unsupported """