schrodinger.application.jaguar.rotation_barriers_validation module

rotation_barriers keywords input validation and specialized Exceptions

exception schrodinger.application.jaguar.rotation_barriers_validation.NoRotatableBondsError

Bases: schrodinger.application.jaguar.exceptions.JaguarUserFacingException

No rotatable bonds found in input molecule.

exception schrodinger.application.jaguar.rotation_barriers_validation.BarrierCalculationError(message: str, stage: str)

Bases: schrodinger.application.jaguar.exceptions.JaguarUserFacingException

Error occurred during barrier calculation.

__init__(message: str, stage: str)

schrodinger.application.jaguar.rotation_barriers_validation.check_conflicts(all_keywords: Dict[str, schrodinger.application.jaguar.workflow_keywords.WorkflowKeyword]) → bool

Raise Exception if keyword value is inconsistent with the other keywords. This is done in an adhoc, case-by-case way.

Parameters

all_keywords – all the rotation_barriers keywords set

Raises

WorkflowKeywordConflictError – if conflicting values found.

Returns

True otherwise

schrodinger.application.jaguar.rotation_barriers_validation.validate_structures(spec)

Perform a check to ensure that charge/multiplicity are consistent.

Parameters

spec (RotationBarriersInput) – RotationBarriers input instance

Raise

WorkflowConservationError if any test fails.