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¶: A pyqtSignal emitted by instances of the class.

__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, stretch=True)¶

Bases: schrodinger.ui.qt.swidgets.SLabeledComboBox

Labeled Combobox that allows the user to select a species.

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

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

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

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
stretch (bool) – Whether or not to add stretch after the widgets

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