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

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

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

Bases: object

ATOM = 0

BASIS = 3

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

ID = 1

NUM_COLS = 4

TITLE = 2

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 BasisSetColumns

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

ROW_CLASS

alias of PerAtomBasisRow

UNEDITABLE = (0, 1, 2)

basisChanged

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

removeRows(row, count, parent=None)

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.BasisSetTableView(parent=None)

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

COLUMN

alias of BasisSetColumns

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

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