Source code for openff.bespokefit.exceptions

"""Exceptions for BespokeFit"""

import traceback

[docs]class BespokeFitException(Exception): """ Base BespokeFit exception, should always use the appropriate subclass of this exception. """ error_type = "base_error" header = "BespokeFit Base Error" def __init__(self, message: str): super().__init__(message) self.raw_message = message self.traceback = traceback.format_exc() @property def error_message(self) -> str: return f"{self.header}: {self.raw_message}"
[docs]class TargetRegisterError(BespokeFitException): """ Registering the target raised an error. """ error_type = "target_register_error" header = "BespokeFit Target Register Error"
[docs]class FragmenterError(BespokeFitException): """ The molecule could not be fragmented correctly. """ error_type = "fragmeneter_error" header = "BespokeFit Fragmenter Error"
[docs]class DihedralSelectionError(BespokeFitException): """ The dihedrals selected are not valid in some way. """ error_type = "dihedral_selection_error" header = "BespokeFit Dihedral Selection Error"
[docs]class MissingReferenceError(BespokeFitException): """ Raised when the target is attempted to be fit before all of the reference data has been assigned. """ error_type = "missing_reference_error" header = "BespokeFit Missing Reference Error"
[docs]class OptimizerError(BespokeFitException): """ Raised when the optimizer can not be found. """ error_type = "optimizer_error" header = "BespokeFit Optimizer Error"
[docs]class WorkflowUpdateError(BespokeFitException): """ Raised when the optimization workflow can not be updated. """ error_type = "workflow_update_error" header = "Workflow Update Error"
[docs]class TargetNotSetError(BespokeFitException): """ Raised when the target is referenced but not set. """ error_type = "target_not_set_error" header = "Target Not Set Error"
[docs]class ForceFieldError(BespokeFitException): """ Raised if the forcefield has an incorrect format or can not be loaded. """ error_type = "force_field_error" header = "Force Field Error"
[docs]class SMIRKSTypeError(BespokeFitException): """ Raised when an incorrect smirks pattern is used to make a SMIRKS schema, eg tagged one atom in a bond smirks. """ error_type = "smirks_type_error" header = "SMIRKS Type Error"
[docs]class MissingWorkflowError(BespokeFitException): """ Raised when we try and complete a fitting entry that has no workflow set. """ error_type = "missing_workflow_error" header = "Missing Workflow Error"
[docs]class MoleculeMissMatchError(BespokeFitException): """ Raised when two molecules do not match in a results update. """ error_type = "molecule_miss_match_error" header = "Molecule Miss Match Error"
[docs]class TaskMissMatchError(BespokeFitException): """ Raised when a task type and collection workflow do not match. """ error_type = "task_miss_match_error" header = "Task Miss Match Error"
[docs]class QCRecordMissMatchError(BespokeFitException): """ Raised when a QC record does not contain the expected information, such as gradient or hessian values. """ error_type = "qc_record_miss_match_error" header = "QC Record Miss Match Error"
[docs]class MissingTorsionTargetSMARTS(BespokeFitException): """ Raised when a workflow is fitting torsions but has no way to determine which ones. """ error_type = "missing_torsion_target_smarts" header = "Missing Torsion Target SMARTS"