schrodinger.application.matsci.clusterstructgui module

GUI elements to aid in pulling dimers or clusters of nearest neighbors from a larger structure.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.matsci.clusterstructgui.DimerSpeciesSelector(label='Limit dimers to only those that contain:', command=None, **kwargs)

Bases: schrodinger.application.matsci.clusterstructgui.MonomerSpeciesSelector

Checkbox and combo that allows the user to select a species for the purpose of selecting dimers with or without the given species. The enabled state of the combobox is controlled by the checkbox.

applyToDimers(dimers)

Apply the current settings to a list of dimers, marking them as meeting the criteria or not. If the controlling checkbox is unchecked, all dimers will be marked as meeting the criteria.

Parameters:dimers (list) – A list of Dimer objects. Each dimer will have its meets_species_criterion property set based on the results of the Dimer.evaluateSpeciesCriterion method.

createSubWidgets()

Create the subwidgets the checkbox controls

For this class, it is an amount criterion combobox and the species type combobox

criterionChanged()

React to a change in the amount criterion

criterion_changed

currentCriterion()

Return the current amount criterion

Return type:str Returns:The desired amount of the species. Will be one of the items from the CRITERIA list

reset()

Reset the widgets

class schrodinger.application.matsci.clusterstructgui.MonomerSpeciesSelector(label='Limit active molecules to those of type:', command=None, **kwargs)

Bases: schrodinger.ui.qt.swidgets.SCheckBoxWithSubWidget

Checkbox and combo that allows the user to select a species. The enabled state of the combobox is controlled by the checkbox.

clear()

Clear out the species combo

createSubWidgets()

Create the subwidgets the checkbox controls

For this class, it is only the species type combobox

currentSpecies()

Return the currently selected species

Return type:schrodinger.application.matsci.clusterstruct.SpeciesData Returns:The currently selected species

getNumberOfType()

Get the number of members of the current species

Return type:int Returns:The number of members of the current species

hasSpecies()

Check if any species have been loaded

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

loadSpecies(structs)

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

Parameters:structs (list of schrodinger.structure.Structure) – The structures to find the species in Return type:list of schrodinger.application.matsci.clusterstruct.SpeciesData Returns:Each item of the list is the data for a species found

reset()

Reset the widget, including clearing the species type combo

setCurrentSpecies(species)

Fill the species combo with the list of current species

Parameters:species (dict) – Keys are unique SMILES strings, values are SpeciesData objects for the species with that SMILES string.

speciesChanged()

React to a new species being selected

species_changed