schrodinger.forcefield.tasks.metals_forcefield_analysis_task module

class schrodinger.forcefield.tasks.metals_forcefield_analysis_task.MetalSelectionParam(*args, _param_type=<object object>, **kwargs)

Bases: CompoundParam

st_index: int

A parameter of the class.

atom_indices: list[int]

A parameter of the class.

atom_indicesChanged

A pyqtSignal emitted by instances of the class.

atom_indicesReplaced

A pyqtSignal emitted by instances of the class.

st_indexChanged

A pyqtSignal emitted by instances of the class.

st_indexReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.forcefield.tasks.metals_forcefield_analysis_task.MetalAnnotationParam(*args, _param_type=<object object>, **kwargs)

Bases: CompoundParam

unpaired_electrons: int

A parameter of the class.

metal_model_class: str

A parameter of the class.

opls_hash: str

A parameter of the class.

metal_model_classChanged

A pyqtSignal emitted by instances of the class.

metal_model_classReplaced

A pyqtSignal emitted by instances of the class.

opls_hashChanged

A pyqtSignal emitted by instances of the class.

opls_hashReplaced

A pyqtSignal emitted by instances of the class.

unpaired_electronsChanged

A pyqtSignal emitted by instances of the class.

unpaired_electronsReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.forcefield.tasks.metals_forcefield_analysis_task.StatusNoteParam(*args, _param_type=<object object>, **kwargs)

Bases: CompoundParam

reason: str

A parameter of the class.

message: str

A parameter of the class.

messageChanged

A pyqtSignal emitted by instances of the class.

messageReplaced

A pyqtSignal emitted by instances of the class.

reasonChanged

A pyqtSignal emitted by instances of the class.

reasonReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.forcefield.tasks.metals_forcefield_analysis_task.MetalAtomResultParam(*args, _param_type=<object object>, **kwargs)

Bases: CompoundParam

st_index: int

A parameter of the class.

atom_index: int

A parameter of the class.

status: str

A parameter of the class.

has_annotation: bool

A parameter of the class.

annotation: MetalAnnotationParam

A parameter of the class.

status_notes: list[StatusNoteParam]

A parameter of the class.

annotationChanged

A pyqtSignal emitted by instances of the class.

annotationReplaced

A pyqtSignal emitted by instances of the class.

atom_indexChanged

A pyqtSignal emitted by instances of the class.

atom_indexReplaced

A pyqtSignal emitted by instances of the class.

has_annotationChanged

A pyqtSignal emitted by instances of the class.

has_annotationReplaced

A pyqtSignal emitted by instances of the class.

st_indexChanged

A pyqtSignal emitted by instances of the class.

st_indexReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

status_notesChanged

A pyqtSignal emitted by instances of the class.

status_notesReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.forcefield.tasks.metals_forcefield_analysis_task.MetalsForcefieldAnalysisTask(*args, _param_type=<object object>, **kwargs)

Bases: ComboSubprocessTask

Analyze metal atoms and return per-atom results via the task output.

DEFAULT_TASKDIR_SETTING = 2

class Input(*args, _param_type=<object object>, **kwargs)

Bases: CompoundParam

structure_fpath: TaskFile

A parameter of the class.

selected_metals: list[MetalSelectionParam]

A parameter of the class.

forcefield: OPLSForcefield

A parameter of the class.

forcefieldChanged

A pyqtSignal emitted by instances of the class.

forcefieldReplaced

A pyqtSignal emitted by instances of the class.

selected_metalsChanged

A pyqtSignal emitted by instances of the class.

selected_metalsReplaced

A pyqtSignal emitted by instances of the class.

structure_fpathChanged

A pyqtSignal emitted by instances of the class.

structure_fpathReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: CompoundParam

results: list[MetalAtomResultParam]

A parameter of the class.

resultsChanged

A pyqtSignal emitted by instances of the class.

resultsReplaced

A pyqtSignal emitted by instances of the class.

mainFunction()

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

schrodinger.forcefield.tasks.metals_forcefield_analysis_task.to_metal_atom_result(param: MetalAtomResultParam)

Convert a MetalAtomResultParam to a MetalAtomResult domain object.