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
- 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 widgetpop_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 theLineEditWithPopUp
emitspopUpClosing
withACCEPT_MULTI
. If False,commitData
will be emitted instead.