schrodinger.application.jaguar.rotation_barriers_validation module¶
rotation_barriers input validation and specialized Exceptions
- exception schrodinger.application.jaguar.rotation_barriers_validation.NoRotatableBondsError¶
Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingExceptionNo rotatable bonds found in input molecule.
- exception schrodinger.application.jaguar.rotation_barriers_validation.BarrierCalculationError(message: str, stage: str)¶
Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingExceptionError 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 for all structures passed to rotation_barriers.
- Parameters
spec (RotationBarriersInput) – RotationBarriers input instance
- Raise
WorkflowConservationError if any test fails.