schrodinger.application.matsci.speciesgui module

GUI Module to group structure object in to species

Copyright Schrodinger, LLC. All rights reserved.

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

Bases: 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: 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