schrodinger.ui.qt.forcefield.metals_forcefield_annotations_gui_dir.backend_utils module

Backend-contract data types for the metals force field annotations UI.

class schrodinger.ui.qt.forcefield.metals_forcefield_annotations_gui_dir.backend_utils.AtomStatus

Bases: StrEnum

SUPPORTED = 'supported'

UNSUPPORTED = 'unsupported'

NOT_ANALYZED = 'not_analyzed'

CONSISTENT = 'consistent'

INCONSISTENT = 'inconsistent'

class schrodinger.ui.qt.forcefield.metals_forcefield_annotations_gui_dir.backend_utils.StatusReason

Bases: StrEnum

UNSUPPORTED_ELEMENT = 'unsupported_element'

UNSUPPORTED_CHARGE = 'unsupported_charge'

COORDINATING_INVALID = 'coordinating_invalid'

OUTSIDE_REGION = 'outside_region'

EXISTING_INCONSISTENT_OPLS = 'existing_inconsistent_opls'

EXISTING_INCONSISTENT_METAL_MODEL = 'existing_inconsistent_metal_model'

EXISTING_INCOMPLETE = 'existing_incomplete'

class schrodinger.ui.qt.forcefield.metals_forcefield_annotations_gui_dir.backend_utils.StatusNote(reason: StatusReason, message: str)

Bases: object

reason: StatusReason

message: str

__init__(reason: StatusReason, message: str) → None

class schrodinger.ui.qt.forcefield.metals_forcefield_annotations_gui_dir.backend_utils.MetalAnnotation(unpaired_electrons: int, metal_model_class: str, opls_hash: str)

Bases: object

unpaired_electrons: int

metal_model_class: str

opls_hash: str

__init__(unpaired_electrons: int, metal_model_class: str, opls_hash: str) → None

class schrodinger.ui.qt.forcefield.metals_forcefield_annotations_gui_dir.backend_utils.MetalAtomResult(structure_index: int, atom_index: int, status: AtomStatus, annotation: MetalAnnotation | None, status_notes: list[StatusNote])

Bases: object

Per-atom analysis result used to drive the result tables.

structure_index: int

atom_index: int

status: AtomStatus

annotation: MetalAnnotation | None

status_notes: list[StatusNote]

__init__(structure_index: int, atom_index: int, status: AtomStatus, annotation: MetalAnnotation | None, status_notes: list[StatusNote]) → None

schrodinger.ui.qt.forcefield.metals_forcefield_annotations_gui_dir.backend_utils.get_supported_spins(custom_opls: str | os.PathLike | None = None) → dict[str, list[int]]

Return supported spin multiplicities keyed by metal SMARTS.

Parameters:

custom_opls – Path to a custom OPLS directory, or None.

Returns:

dict mapping metal SMARTS strings to lists of supported integer spin multiplicities for that metal type.