schrodinger.ui.qt.forcefield.metals_forcefield_annotations_gui_dir.gui_models module¶

class schrodinger.ui.qt.forcefield.metals_forcefield_annotations_gui_dir.gui_models.StructureInput(*args, _param_type=<object object>, **kwargs)¶

Bases: CompoundParam

Structures loaded from a single source (a file or an entry group).

structures: list[Structure]¶: A parameter of the class.

fpath: str¶: A parameter of the class.

fpathChanged¶: A pyqtSignal emitted by instances of the class.

fpathReplaced¶: A pyqtSignal emitted by instances of the class.

structuresChanged¶: A pyqtSignal emitted by instances of the class.

structuresReplaced¶: A pyqtSignal emitted by instances of the class.

class schrodinger.ui.qt.forcefield.metals_forcefield_annotations_gui_dir.gui_models.MetalAtomRow(*args, _param_type=<object object>, **kwargs)¶

Bases: CompoundParam

Row model for a single metal atom in the result tables.

custom_unpaired_e: int | None¶: A parameter of the class.

was_excluded: bool¶: A parameter of the class.

was_adjusted: bool¶: A parameter of the class.

was_added: bool¶: A parameter of the class.

result¶

This class can be used to declare a public attribute on a CompoundParam. Declared public attributes can be used without error.

Example usage:

class Coord(CompoundParam):
    x: int
    y: int
    note = NonParamAttribute()

coord = Coord()
coord.note = "hello" # No error

structure_input¶

This class can be used to declare a public attribute on a CompoundParam. Declared public attributes can be used without error.

Example usage:

class Coord(CompoundParam):
    x: int
    y: int
    note = NonParamAttribute()

coord = Coord()
coord.note = "hello" # No error

isInRegion() → bool¶: Whether the atom lies in the analysis region.

isSpinEditable() → bool¶: Whether the user may change this atom’s unpaired-electron count.

canBeIncluded() → bool¶

Whether to show the include icon for this atom in the table.

An excluded atom can be restored and a not-analyzed atom can be analyzed; atoms that failed analysis (unsupported element/charge or invalid coordination) cannot be further included in supported atoms.

getStructure() → Structure¶: Return the structure this row’s atom belongs to.

getAtom() → StructureAtom¶: Return the metal atom this row represents.

getEffectiveUnpairedElectrons() → int¶

Return the unpaired-electron count.

The user’s custom value takes precedence; otherwise the analyzed (possibly auto-adjusted) value from the annotation; otherwise the atom’s current count on the structure.

custom_unpaired_eChanged¶: A pyqtSignal emitted by instances of the class.

custom_unpaired_eReplaced¶: A pyqtSignal emitted by instances of the class.

was_addedChanged¶: A pyqtSignal emitted by instances of the class.

was_addedReplaced¶: A pyqtSignal emitted by instances of the class.

was_adjustedChanged¶: A pyqtSignal emitted by instances of the class.

was_adjustedReplaced¶: A pyqtSignal emitted by instances of the class.

was_excludedChanged¶: A pyqtSignal emitted by instances of the class.

was_excludedReplaced¶: A pyqtSignal emitted by instances of the class.

class schrodinger.ui.qt.forcefield.metals_forcefield_annotations_gui_dir.gui_models.MetalsFFAnnotationsModel(*args, _param_type=<object object>, **kwargs)¶

Bases: CompoundParam

supported_atoms: list[MetalAtomRow]¶: A parameter of the class.

unsupported_atoms: list[MetalAtomRow]¶: A parameter of the class.

supported_atomsChanged¶: A pyqtSignal emitted by instances of the class.

supported_atomsReplaced¶: A pyqtSignal emitted by instances of the class.

unsupported_atomsChanged¶: A pyqtSignal emitted by instances of the class.

unsupported_atomsReplaced¶: A pyqtSignal emitted by instances of the class.