schrodinger.application.jaguar.gui.basis_selector module¶

schrodinger.application.jaguar.gui.basis_selector.num_basis_functions(basis_name, struc, per_atom=None, atom_num=None)¶

Calculate the number of basis functions for the specified structure or atom.

Parameters

basis_name (str) – The basis name including stars and pluses
struc (schrodinger.structure.Structure) – The structure
per_atom (dict or NoneType) – An optional dictionary of {atom index: basis name} for per-atom basis sets
atom_num (int or NoneType) – The atom index in struc to calculate the number of basis functions for. If given, the number of basis functions will be calculated for a single atom. If not given, the number of basis functions will be calculated for the entire structure.

Returns

A tuple of:

The number of basis functions for struc (if atom_num is not given) or for atom atom_num (int)
Are pseudospectral grids available for the specified structure or atom (bool)

Return type

tuple

Note

Either per_atom or atom_num may be given (or neither), but not both.

schrodinger.application.jaguar.gui.basis_selector.generate_description(basis_name, struc, per_atom=None, atom_num=None)¶

Return a description of the specified basis set applied to the given structure or atom.

Parameters

basis_name (str) – The basis set name
struc (schrodinger.structure.Structure) – The structure
per_atom (dict or NoneType) – An optional dictionary of {atom index: basis name} for per-atom basis sets
atom_num (int or NoneType) – The atom index in struc to calculate the number of basis functions for. If given, the number of basis functions will be calculated for a single atom. If not given, the number of basis functions will be calculated for the entire structure. Also controls use of NO_PS_MSG vs NO_PS_MSG_ATOMIC.

Returns

A list of four sentences describing the basis set. If a sentence does not apply to the basis set/structure combination, that location in the list will be None.

Return type

list

schrodinger.application.jaguar.gui.basis_selector.combine_sentences(sentences)¶

Given a list of sentences, combine all non-None sentences.

Parameters: sentences (list) – A list of sentences, where each sentence is either a string ending in a punctuation mark or None
Returns: The combined sentences
Return type: str

schrodinger.application.jaguar.gui.basis_selector.get_basis_display_name(basis)¶

Return the display name for the specified basis.

Parameters: basis (str) – Basis set to get the display name for.
Returns: The display name for this basis
Return type: str

schrodinger.application.jaguar.gui.basis_selector.get_basis_set_list_items()¶

Returns: tuple of basis set list items
Return type: tuple(BasisSetListWidgetItem)

class schrodinger.application.jaguar.gui.basis_selector.BasisSelectorLineEdit(parent)¶

Bases: schrodinger.ui.qt.pop_up_widgets.LineEditWithPopUp

A line edit that can be used to select a basis set. A basis selector pop up will appear whenever this line edit has focus.

__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.

setBlankBasisAllowed(allowed)¶

Specify whether a blank basis set is allowed or should result in an “Invalid basis set” warning and a red outline around the line edit.

Parameters: allowed (bool) – True if a blank basis set should be allowed. False if a blank basis set should result in a warning.

textUpdated(text)¶

Whenever the text in the line edit is changed, update the pop up and the red error outline

Parameters: text (str) – The current text in the line edit

popUpUpdated(basis_name)¶

Whenever the basis selected in the pop up is changed, update the line edit.

Parameters: basis_name (str) – The basis selected in the pop up

setStructure(struc)¶

Set the structure to use for determining basis set information and availability

Parameters: struc (schrodinger.structure.Structure) – The structure to use

setStructureAndUpdateBorder(struct)¶

Set the structure and update the edit border to show whether the current basis set is valid for the structure or not

Parameters: struct (schrodinger.structure.Structure) – The structure to use

setAtomNum(atom_num)¶

Set the atom number. The basis selector will now allow the user to select a basis set for the specified atom rather than for the entire structure. Note that this function will clear any per-atom basis sets that have been set via setPerAtom.

Parameters: atom_num (int) – The atom index

setPerAtom(per_atom)¶

Set the atom number. The basis selector will now allow the user to select a basis set for the specified atom rather than for the entire structure. Note that this function will clear any per-atom basis sets that have been set via setPerAtom.

Parameters: atom_num (int) – The atom index

setBasis(basis)¶

Set the basis to the requested value.

Parameters: basis_full (str or NoneType) – The requested basis. Note that this name may include *’s and +’s.
Raises: ValueError – If the requested basis was not valid. In these cases, the basis set will not be changed.

hasAcceptableInput()¶: Return True if a basis set has been specified. False otherwise.

isValid()¶: Return True if a basis set has been specified and the basis set applies to the current structure. False otherwise.

class schrodinger.application.jaguar.gui.basis_selector.UpperCaseValidator¶

Bases: PyQt6.QtGui.QValidator

A QValidator that converts all input to uppercase

validate(text, pos)¶: See PyQt documentation for argument and return value documentation

class schrodinger.application.jaguar.gui.basis_selector.BasisSelector(parent=None, input_selector=None)¶

Bases: schrodinger.application.jaguar.gui.basis_selector._BasisSelectorPopUp

A widget for selecting a Jaguar basis set without a line edit.

BasisSelectorLineEdit should be favored over this class for new panels. This widget may be directly connected to a schrodinger.ui.qt.input_selector.InputSelector instance by passing it to the initializer or to setInputSelector. Alternatively, this widget may be used without an input selector by passing new structures to structureChanged.

ENABLE_WHEN_NO_STRUC = False¶

__init__(parent=None, input_selector=None)¶

setInputSelector(input_selector)¶

Set the input selector that this widget should respond to

Parameters: input_selector (schrodinger.ui.qt.input_selector.InputSelector) – The AppFramework input selector frame

structureChanged(new_struc)¶

React to the user changing the selected structure by updating or disabling the basis selection.

Parameters: new_struc (schrodinger.structure.Structure) – The new structure

class schrodinger.application.jaguar.gui.basis_selector.BasisSetListWidgetItem(text, full_name=None, is_diffuse=False, is_pseudospectral=False, is_ecp=False, is_relativistic=False, is_rimp2_compatible=False)¶

Bases: PyQt6.QtWidgets.QListWidgetItem

Custom QListWidgetItem that is associated with a specific basis set.

__init__(text, full_name=None, is_diffuse=False, is_pseudospectral=False, is_ecp=False, is_relativistic=False, is_rimp2_compatible=False)¶

Parameters

text (str) – Text for this list item.
full_name (str or None) – Full name for the basis set. If not specified, the value of text will be used.
is_diffuse (bool) – Whether this basis set is diffuse.
is_pseudospectral (bool) – Whether this basis set is pseudospectral.
is_ecp (bool) – Whether this basis set is ECP.
is_relativistic (bool) – Whether this basis set is relativistic.
is_rimp2_compatible (bool) – Whether this basis set has an automatically associated rimp2_auxbas

class schrodinger.application.jaguar.gui.basis_selector.BasisSelectorFilterPopUp(parent)¶

Bases: schrodinger.ui.qt.filter_list.FilterListPopUp

A pop up widget that allows for dynamic filtering and selection of basis sets.

__init__(parent)¶

Parameters: parent (QtWidgets.QWidget) – The parent widget.

setStructure(new_struc)¶

React to the user changing the selected structure by updating or disabling the basis selection.

Parameters: new_struc (schrodinger.structure.Structure or None) – The new structure or None to clear structure.

setPerAtom(per_atom)¶

Set the per-atom basis sets for the current structure. These basis sets will be used when calculating the available basis sets and the number of basis functions. Note that this function will clear any atom number that has been set via setAtomNum.

Parameters: per_atom (dict) – A dictionary of {atom index: basis name} for per-atom basis sets.

setAtomNum(atom_num)¶

Set the atom number. The basis selector will now allow the user to select a basis set for the specified atom rather than for the entire structure. Note that this function will clear any per-atom basis sets that have been set via setPerAtom.

Parameters: atom_num (int) – The atom index

structureUpdated()¶: React to a change in the structure described by self._struc. i.e. The schrodinger.structure.Structure object passed to setStructure has not changed, but the structure described by that object has.

isValid()¶

Is a valid basis currently selected?

Returns: True is a valid basis is currently selected. False otherwise.
Return type: bool

getBasis()¶

Get the currently selected basis

Returns: The currently selected basis or None if no basis is selected.
Return type: str or None

setBasis(basis_full=None)¶

Set the basis to the requested value. If no value is given, the default basis (6-31G**) will be used.

Parameters: basis_full (str or NoneType) – The requested basis. Note that this name may include *’s and +’s. If None is passed the default will be used.
Raises: ValueError – If the requested basis was not valid. In these cases, the basis set will not be changed and basis_changed will not be emitted.

setBasisSafe(basis_full='')¶

Set the basis to the requested value. If the provided basis name is invalid, then the combo boxes will be cleared. (With setBasis(), an exception is raised if the basis name is invalid.)

Parameters: basis_full (str) – The requested basis set name including any *’s and +’s.
Returns: True if the basis was valid. False otherwise.
Return type: bool

basisModel()¶

Return the model of basis set names

Returns: The model of basis set names
Return type: PyQt5.QtCore.QAbstractItemModel

setNoStrucAllowed(allow_no_struc)¶

Set whether a structure must be set on this popup.

Parameters: allow_no_struc (bool) – Whether a structure must be set or not.

setBlankBasisAllowed(allowed)¶

Specify whether a blank basis set is allowed

Parameters: allowed (bool) – True if a blank basis set should be allowed

hasAcceptableInput()¶

Return True if the current basis set is valid, False otherwise.

Return type: bool

class schrodinger.application.jaguar.gui.basis_selector.BasisSelectorFilterListToolButton(parent)¶

Bases: schrodinger.ui.qt.filter_list.ToolButtonWithFilterListPopUp

Custom tool button with a basis selector filter list pop up.

POP_UP_CLASS¶: alias of schrodinger.application.jaguar.gui.basis_selector.BasisSelectorFilterPopUp

getBasis()¶

setBasis(basis)¶

hasAcceptableInput()¶: Return True if a valid basis set has been specified. False otherwise.

setStructure(struct)¶

Set the structure on the popup.

Parameters: struct (schrodinger.structure.Structure or None) – Structure to be set, or None to unset a structure.

applySettings(settings)¶

Apply the specified filter settings to the pop up

Parameters: settings (dict) – Settings to be applied

class schrodinger.application.jaguar.gui.basis_selector.FilterBasisSelectorReadOnlyLineEdit(parent)¶

Bases: schrodinger.ui.qt.pop_up_widgets.LineEditWithPopUp

A read-only line edit used as an editor for table models with a BasisSelectorFilterPopUp.

Variables: filtersChanged – Signal emitted when filters are toggled. emits a dict of current filter settings.

filtersChanged¶

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.

__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.

setStructure(struc)¶

Set the structure to use for determining basis set information and availability

Parameters: struc (schrodinger.structure.Structure) – The structure to use

setAtomNum(atom_num)¶

Set the atom number. The basis selector will now allow the user to select a basis set for the specified atom rather than for the entire structure. Note that this function will clear any per-atom basis sets that have been set via setPerAtom.

Parameters: atom_num (int) – The atom index

setPerAtom(per_atom)¶

Set the atom number. The basis selector will now allow the user to select a basis set for the specified atom rather than for the entire structure. Note that this function will clear any per-atom basis sets that have been set via setPerAtom.

Parameters: atom_num (int) – The atom index

setBasis(basis_full=None)¶

Set the basis to the requested value.

Parameters: basis_full (str or NoneType) – The requested basis. Note that this name may include *’s and +’s.
Raises: ValueError – If the requested basis was not valid. In these cases, the basis set will not be changed.

popUpUpdated()¶: Update the text edit’s basis based on the value in the pop up.

applySettings(settings)¶

Apply the specified filter settings to the pop up.

Parameters: settings (dict) – Filter settings to apply