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

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.

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.