schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.basis_set_widgets module¶

class schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.basis_set_widgets.BasisSetColumns¶

Bases: object

HEADERS = ['Atom', 'ID', 'Entry Title', 'Basis Set']¶

NUM_COLS = 4¶

ATOM = 0¶

ID = 1¶

TITLE = 2¶

BASIS = 3¶

class schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.basis_set_widgets.PerAtomBasisRow(entry_id, title, atom_name, atom_num, basis=None)¶

Bases: schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.base_widgets.SubTabRow

Data about a per-atom basis set setting

__init__(entry_id, title, atom_name, atom_num, basis=None)¶

copy()¶

Create a new row object that is a copy of this row

Return type: PerAtomBasisRow
Returns: The row item that is a copy of this row

hasValidBasis()¶

Does this row have a valid basis set?

Returns: True if the specified row has a valid basis. False if the basis is invalid or blank.
Return type: bool

class schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.basis_set_widgets.BasisSetTableView(parent=None)¶

Bases: schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.base_widgets.SubTabTableView

COLUMN¶: alias of schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.basis_set_widgets.BasisSetColumns

__init__(parent=None)¶

class schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.basis_set_widgets.BasisSetModel(parent=None)¶

Bases: schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.base_widgets.SubTabModel

COLUMN¶: alias of schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.basis_set_widgets.BasisSetColumns

UNEDITABLE = (0, 1, 2)¶

ROW_CLASS¶: alias of schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.basis_set_widgets.PerAtomBasisRow

MARKER_SETTINGS = {'alt_color': 'yellow', 'color': 'orange'}¶

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

removeRows(self, row: int, count: int, parent: QModelIndex = QModelIndex()) → bool¶

perAtomBasisForEid(eid, name=False)¶

Return the per-atom basis sets for the specified entry ID

Parameters

eid (str) – The entry id
name (bool) – If True, the return dictionary keys will be atom names. If False, the keys will be atom numbers.

Returns

A dictionary of {atom number: basis set} or {atom name: basis set}

Return type

dict

class schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.basis_set_widgets.BasisSetProxyModel(parent=None)¶

Bases: schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.base_widgets.SubTabProxyModel

checkBasisSets()¶

Check to see if all rows have valid basis sets

Returns: An OrderedDict of {entry title: list of atom names with invalid basis sets}. The OrderedDict and atom lists are in the same order as the table itself. If all rows have valid basis sets, then an empty OrderedDict is returned.
Return type: OrderedDict

class schrodinger.application.jaguar.gui.tabs.sub_tab_widgets.basis_set_widgets.AtomBasisSetDelegate(parent)¶

Bases: schrodinger.ui.qt.pop_up_widgets.PopUpDelegate, schrodinger.ui.qt.delegates.DefaultMessageDelegate

A delegate for selecting per-atom basis sets

__init__(parent)¶

Parameters

parent (PyQt5.QtWidgets.QWidget) – The Qt parent widget
pop_up_class (type) – The class of the pop up widget. Should be a subclass of PopUp.
enable_accept_multi (bool) – Whether committing data to all selected cells at once is enabled. If True, commitDataToSelected will be emitted when the LineEditWithPopUp emits popUpClosing with ACCEPT_MULTI. If False, commitData will be emitted instead.