schrodinger.application.matsci.speciesgui module¶

GUI Module to group structure object in to species

class schrodinger.application.matsci.speciesgui.GroupingMethodSelector(species_collections, default, command=None, layout=None)¶

Bases: schrodinger.ui.qt.swidgets.ActionPushButton

Widget to select the method of finding species

selection_type_changed¶

pyqtSignal(*types, name: str = …, revision: int = …, arguments: Sequence = …) -> PYQT_SIGNAL

types is normally a sequence of individual types. Each type is either a type object or a string that is the name of a C++ type. Alternatively each type could itself be a sequence of types each describing a different overloaded signal. name is the optional C++ name of the signal. If it is not specified then the name of the class attribute that is bound to the signal is used. revision is the optional revision of the signal that is exported to QML. If it is not specified then 0 is used. arguments is the optional sequence of the names of the signal’s arguments.

__init__(species_collections, default, command=None, layout=None)¶

Constructs a new instance of GroupingMethodSelector

Parameters

species_collections (list) – List of species.SpeciesCollectionTypes that are supported by the selector
default (species.SpeciesCollectionTypes) – The default species.SpeciesCollectionTypes
command (callable) – The command to call whenever the finder method is changed
layout (QLayout) – layout to place the GroupingMethodSelector in

getMenuAction(menu, sc_type)¶

Add passed species finder to the passed menu

Parameters

menu (QtWidgets.QMenu) – Menu to add the species finder to
sc_type (SpeciesCollectionTypes) – The type of SpeciesCollectionTypes

Return type

QtWidgets.QAction

Returns

Menu item for the species finder

setSpeciesCollection(sc_type)¶

Sets the species finder to be used to find species

Parameters: sc_type (str) – Name of the SpeciesCollectionTypes

findSpecies(structs)¶

Find and load species for the current species collection

Parameters: structs – The structure to find species in

getFlags()¶

Gets the flags for the driver

Returns: list
Return type: list of flags and value for the command line

class schrodinger.application.matsci.speciesgui.SpeciesSelector(label, species_collections=None, default=SpeciesCollectionTypes.formula, layout=None, command=None, update_command=None)¶

Bases: schrodinger.ui.qt.swidgets.SLabeledComboBox

Labeled Combobox that allows the user to select a species.

species_changed¶

pyqtSignal(*types, name: str = …, revision: int = …, arguments: Sequence = …) -> PYQT_SIGNAL

types is normally a sequence of individual types. Each type is either a type object or a string that is the name of a C++ type. Alternatively each type could itself be a sequence of types each describing a different overloaded signal. name is the optional C++ name of the signal. If it is not specified then the name of the class attribute that is bound to the signal is used. revision is the optional revision of the signal that is exported to QML. If it is not specified then 0 is used. arguments is the optional sequence of the names of the signal’s arguments.

species_updated¶

pyqtSignal(*types, name: str = …, revision: int = …, arguments: Sequence = …) -> PYQT_SIGNAL

types is normally a sequence of individual types. Each type is either a type object or a string that is the name of a C++ type. Alternatively each type could itself be a sequence of types each describing a different overloaded signal. name is the optional C++ name of the signal. If it is not specified then the name of the class attribute that is bound to the signal is used. revision is the optional revision of the signal that is exported to QML. If it is not specified then 0 is used. arguments is the optional sequence of the names of the signal’s arguments.

__init__(label, species_collections=None, default=SpeciesCollectionTypes.formula, layout=None, command=None, update_command=None)¶

Create a SpeciesSelector instance

Parameters

label (str) – The text for the combobox
species_collections (list or None) – List of species.SpeciesCollectionTypes that are supported by the selector. If None all the available collection types will be added.
default (species.SpeciesCollectionTypes) – The default species.SpeciesCollectionTypes
layout (QLayout) – layout to place the SpeciesSelector in
command (callable) – The slot to connect to the species_changed signal
update_command (callable) – The slot to connect to the species_updated signal

property species_collection¶

Get species collection in the selector

Returns: Species collection in the selector
Return type: species.SpeciesCollection

property species_collection_type¶

Get name of the species collection type in the selector

Returns: Name of the species collection type in the selector
Return type: str

currentSpecies()¶

Return the currently selected species

Return type: species.SpeciesData
Returns: The currently selected species

speciesChanged()¶: React to a new species being selected

speciesUpdated()¶: React to a species selection method being selected

hasSpecies()¶

Check if any species have been loaded

Return type: bool
Returns: True of any species has been loaded, False if not

reloadSpecies()¶: Reload species with previously called structure

loadSpecies(structs)¶

Find all the species in the given structures and load them into the species type combobox

Parameters: structs (list(structure.Structure)) – The list of structures to find the species in

getFlags()¶

Gets the flags for the driver

Returns: list
Return type: list of flags and value for the command line

reset()¶: Reset the widget, including clearing the species type combo