schrodinger.application.jaguar.gui.input_tab_widgets_pka module

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.AtomType(value)

Bases: enum.Enum

An enumeration.

Hydrogen = 1
NonHydrogen = 2
NonAtom = 3
schrodinger.application.jaguar.gui.input_tab_widgets_pka.filter_hydrogen_from_list(atom_list, return_h)

Filter a given atom_list to return only hydrogen atoms or only non-hydrogen atoms.

Parameters

  • atom_list (list or None) – a list of workspace atoms represented as strings (e.g. [“H1”, “O2”, “N3”]) that can contain both hydrogen and non-hydrogen atoms.

  • return_h (bool) – Whether or not to return only hydrogen atoms. If True, only hydrogen atoms are returned. If False, only non-hydrogen atoms are returned.

Returns

A filtered list of atoms represented as strings with either all hydrogen atoms removed or only hydrogen atoms remaining. Returns None if the filtered list is empty. Also returns None if the supplied atom_list is empty or is None.

Return type

list(str) or NoneType

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.ProjEntryTuplePka(entry_id, struc, charge, spin_mult, pka_atom)

Bases: tuple

__contains__(key, /)

Return key in self.

__len__()

Return len(self).

charge

Alias for field number 2

count(value, /)

Return number of occurrences of value.

entry_id

Alias for field number 0

index(value, start=0, stop=9223372036854775807, /)

Return first index of value.

Raises ValueError if the value is not present.

pka_atom

Alias for field number 4

spin_mult

Alias for field number 3

struc

Alias for field number 1

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.ProjEntryTupleMacroPka(entry_id, struc, range_min, range_max, pka_indexes)

Bases: tuple

__contains__(key, /)

Return key in self.

__len__()

Return len(self).

count(value, /)

Return number of occurrences of value.

entry_id

Alias for field number 0

index(value, start=0, stop=9223372036854775807, /)

Return first index of value.

Raises ValueError if the value is not present.

pka_indexes

Alias for field number 4

range_max

Alias for field number 3

range_min

Alias for field number 2

struc

Alias for field number 1

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesColumnsPka

Bases: object

Column constants for the pKa selected entries table

HEADERS = ['ID', 'In', 'Entry Title', 'Charge', 'Spin Mult.', 'pKa Atom (Add H⁺)', 'pKa Atom (Remove H⁺)']
NUM_COLS = 7
ID = 0
INCLUSION = 1
TITLE = 2
CHARGE = 3
SPIN_MULT = 4
PKA_ATOM_ADD = 5
PKA_ATOM_REMOVE = 6
BASIS = -1
THEORY = -1
class schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesColumnsMacroPkaByPka

Bases: object

Column constants for the Macro pKa selected entries table with pKa range

HEADERS = ['ID', 'In', 'Entry Title', 'Min pKa', 'Max pKa', 'Active Atoms']
NUM_COLS = 6
ID = 0
INCLUSION = 1
TITLE = 2
MIN_COL = 3
MAX_COL = 4
ACTIVE = 5
RANGE_COLUMNS = (3, 4)
BASIS = -1
THEORY = -1
class schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesColumnsMacroPkaByCharge

Bases: schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesColumnsMacroPkaByPka

Column constants for the Macro pKa selected entries table with charge range

HEADERS = ['ID', 'In', 'Entry Title', 'Min Relative Charge', 'Max Relative Charge', 'Active Atoms']
ACTIVE = 5
BASIS = -1
ID = 0
INCLUSION = 1
MAX_COL = 4
MIN_COL = 3
NUM_COLS = 6
RANGE_COLUMNS = (3, 4)
THEORY = -1
TITLE = 2
class schrodinger.application.jaguar.gui.input_tab_widgets_pka.ProjEntryPka(row=None)

Bases: schrodinger.application.jaguar.gui.input_tab_widgets.ProjEntry

Builds upon ProjEntry by introducing support for storing data for the “Add H+” and “Remove H+” pKa columns.

PKA_ATOM_PROP = 's_m_pKa_atom'
PKA_VALID = 0
PKA_INVALID = 1
PKA_MISSING = 2
PKA_COLUMN_INVALID = 3
COLUMN

alias of schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesColumnsPka

__init__(row=None)

Instantiate a new object

Parameters

row (schrodinger.project.ProjectRow or NoneType) – The project row. If not provided, no data will be loaded.

update(row)

Builds upon ProjEntryPka.update() to update the pKa atom data if there are no pka atoms at all.

getStructureWithJagNames()

Return the entry structure with jaguar atom naming applied

Returns

The structure with jaguar atom naming applied

Return type

schrodinger.structure.Structure

reset()

Reset any user-specified settings

getPkaAtom(col_num)

Get either pka_atom_add or pka_atom_remove given the supplied column. Raise an error if supplied table column is not one of the two pKa atom columns.

Parameters

col_num (int) – The table column number for which to return a pKa_atom list.

Returns

A list of pKa atoms or None if there are no pKa atoms in the corresponding pka_atom attribute.

Return type

list(str) or None

getPkaAtoms()

Get a combined list of all atoms in pka_atom_add and pka_atom_remove.

Returns

A list of pKa atoms or None if there are no pKa atoms in either pka_atom attribute.

Return type

list(str) or None

checkPkaAtom(col_num)

Make sure that a valid pKa atom(s) is specified in the given pKa atom column.

Parameters

col_num (int) – The table column number to display pKa data for.

Returns

PKA_VALID if all valid pKa atoms are specified, PKA_INVALID if any invalid pKa atom is specified, and PKA_MISSING if no pKa atom is specified.

Return type

int

Raises

ValueError – if the column number passed into getPkaAtom() corresponds to neither the “Add H+” nor the “Remove H+” column.

checkPkaAtoms()

Aggregate the results of checkPkaAtom() on both pKa atom columns.

Returns

PKA_VALID if all pKa atoms in this project entry are valid, PKA_INVALID if any invalid pKa atom is specified anywhere, and PKA_MISSING if no pKa atom is specified.

getPkaAtomObjs()

Get a list of currently selected pKa atom(s) object(s) from both pKa columns.

Returns

If the currently selected pKa atom(s) is valid, returns the list of atoms itself. Otherwise, returns None.

Return type

list(_StructureAtom) or NoneType

getCharge()

Get the user-specified charge on the structure. If no charge has been set, the default charge will be returned.

Returns

A tuple of: - The charge (int) - Is this a user-specified charge (True) or the default charge (False)

Return type

tuple

getDefaultSpinMult()

Get the default spin multiplicity on the structure for the current charge

Returns

The default spin multiplicity

Return type

int

getIgnoredSpinMult()

If the user has set an invalid spin multiplicity, return it

Returns

If the user has set a spin multiplicity but it’s being ignored, return the user-specified spin multiplicity. Otherwise, return None.

Return type

int or NoneType

getSpinMult()

Get the user-specified spin multiplicity on the structure. If no spin multiplicity has been set or if the user-specified multiplicity is incompatible with the current charge, then the default spin multiplicity will be returned.

Returns

A tuple of:

  • The spin multiplicity (int)

  • Is this a user-specified spin multiplicity (True) or the default spin multiplicity (False)

Return type

tuple

getStrucChargeAndSpinMult()

Get the structure, charge, and spin multiplicity settings. (This is intended for use in loading data into a ProjEntryTuple object.)

Returns

A tuple of (entry_id, structure, charge, spin multiplicity)

Return type

tuple

getStructure()

Get the entry structure

Returns

The structure object

Return type

schrodinger.structure.Structure

property row_charge

Make sure we provide an up to date row charge value

setBasisFromText(basis)

Set the basis

Parameters

basis (str) – The full basis set name including *’s and +’s

setIncluded(value)

Include or remove this entry from the workspace.

Parameters

value (int) – A flag indicated whether the entry should be removed from the workspace (WS_REMOVE), included in the workspace(WS_INCLUDED), or set as the only entry in the workspace (WS_INCLUDE_ONLY)

setMethodFromText(theory)

Set the method

Parameters

theory (str) – The method to be set.

setSpinMult(spin_mult)

Set the spin multiplicity

Parameters

spin_mult (int) – The spin multiplicity to set

Returns

True if this is a valid spin multiplicity for the current charge. False otherwise.

Return type

bool

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.PickingModes(value)

Bases: enum.Enum

An enumeration.

MANUAL = 1
AUTO = 2
SMARTS = 3
class schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesModelPka(parent)

Bases: schrodinger.application.jaguar.gui.input_tab_widgets.InputEntriesModel

The data model for the pKa selected entries table. There are two columns that hold pKa atom values, “pKa Atom (Add H+)” and “pKa Atom (Remove H+)”. The idea being that only non H-atoms can be in the “Add H+” column and only H-atoms can be in the “Remove H+ column.

Variables

  • set_pka_marker (PyQt5.QtCore.pyqtSignal) –

    A signal emitted when a new pKa atom should be marked in the workspace. Emitted with two arguments:

  • projUpdated – A signal emitted when the project changes which should trigger a SMARTS search again if picking mode is SMARTS

COLUMN

alias of schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesColumnsPka

PKA_COLUMNS = (5, 6)
set_pka_marker
projUpdated
ROW_CLASS

alias of schrodinger.application.jaguar.gui.input_tab_widgets_pka.ProjEntryPka

__init__(parent)
setPickingMode(mode)

Set the picking mode. This impacts what is shown in the pKa atom columns.

Parameters

mode (PickingModes) – the new picking mode

data(self, index: QModelIndex, role: int = Qt.DisplayRole) → Any
headerData(section, orientation, role=ItemDataRole.DisplayRole)

Override InputEntriesModel to allow special coloring of the pKa column headers.

These colors are darker than the WS atom marker colors because they appear against a light background.

flags(index)

Enable or disable the pka column depending on whether manual editing is enabled or not

Parameters

index (QtCore.QModelIndex) – The model index to get flags for.

setData(index, value, role=ItemDataRole.EditRole)

Set data for the specified index. The spin multiplicity tool tip will be shown if an invalid spin multiplicity is set, or if a charge is set that renders the spin multiplicity invalid. (The tool tip explains that the default spin multiplicity is being used because the user-specifed value is invalid.)

Parameters

  • index (QtCore.QModelIndex) – The index to modify

  • value – The value to set

  • role (int) – The role to set data for. Must be Qt.EditRole or setting will fail.

Returns

True if setting succeeded. False if it failed.

Return type

bool

updatePkaAtomsFromSmarts(smarts_models)

Update pKa atoms of entry rows based on patterns given by a list of SMARTS patterns and atom positions.

Parameters

smarts_models (list(SmartsPageModel)) – a list of smarts patterns to search for in each structure. The list may be empty.

projectUpdated()

Update the table when the project is updated

getStructures()

Get a list of all structures loaded into the table (i.e. all structures selected in the project table) and the associated settings.

Returns

A list of ProjEntryTuple objects

Return type

list

checkPkaAtoms()

Make sure that all structure have a valid pKa atom selected

Returns

A tuple of - A list of structures with invalid pKa atoms - A list of structures with no pKa atom

Return type

tuple

addPkaMarkers(index, start_row, end_row)

Add pKa workspace atom markers for the specified rows

Parameters

  • index – Not used, but present for Qt compatability

  • start_row (int) – The first row to add a pKa marker to

  • end_row (int) – The last row to add a pKa marker to

reshowPkaMarkers()

Redisplay workspace markers in case they were turned off

removeAllPkaMarkers()

Remove all pKa markers for all rows

removePkaMarkers(index, start_row, end_row)

Remove the pKa workspace atom markers for the specified rows

Parameters

  • index – Not used, but present for Qt compatibility

  • start_row (int) – The first row to add a pKa marker to

  • end_row (int) – The last row to add a pKa marker to

class CheckIndexOption(value)

Bases: enum.Flag

An enumeration.

NoOption = 0
IndexIsValid = 1
DoNotUseParent = 2
ParentIsInvalid = 4
ERROR_BACKGROUND_BRUSH = <PyQt6.QtGui.QBrush object>
ERROR_POST = '</span>'
ERROR_PRE = "<span style='color:red'>"
HorizontalSortHint = 2
class LayoutChangeHint(value)

Bases: enum.Enum

An enumeration.

NoLayoutChangeHint = 0
VerticalSortHint = 1
HorizontalSortHint = 2
NoLayoutChangeHint = 0
QSM_MAX = 99
STANDARD_COLUMNS = {0, 1, 2}
VerticalSortHint = 1
basisChanged
beginInsertColumns(self, parent: QModelIndex, first: int, last: int)
beginInsertRows(self, parent: QModelIndex, first: int, last: int)
beginMoveColumns(self, sourceParent: QModelIndex, sourceFirst: int, sourceLast: int, destinationParent: QModelIndex, destinationColumn: int) → bool
beginMoveRows(self, sourceParent: QModelIndex, sourceFirst: int, sourceLast: int, destinationParent: QModelIndex, destinationRow: int) → bool
beginRemoveColumns(self, parent: QModelIndex, first: int, last: int)
beginRemoveRows(self, parent: QModelIndex, first: int, last: int)
beginResetModel(self)
blockSignals(self, b: bool) → bool
buddy(self, index: QModelIndex) → QModelIndex
canDropMimeData(self, data: QMimeData, action: Qt.DropAction, row: int, column: int, parent: QModelIndex) → bool
canFetchMore(self, parent: QModelIndex) → bool
changePersistentIndex(self, from_: QModelIndex, to: QModelIndex)
changePersistentIndexList(self, from_: Iterable[QModelIndex], to: Iterable[QModelIndex])
chargedStrucsPresent()

Determine if the user has specified any molecular charges

Returns

True if the user has specified a molecular charge for any molecule. False otherwise.

Return type

bool

checkBasisSets()

Make sure that all structure have a valid basis set selected

Returns

A list of structures with invalid basis sets

Return type

list

checkIndex(self, index: QModelIndex, options: QAbstractItemModel.CheckIndexOption = QAbstractItemModel.CheckIndexOption.NoOption) → bool
childEvent(self, a0: QChildEvent)
children(self) → List[QObject]
clearItemData(self, index: QModelIndex) → bool
clearRows()

Clear all row data

columnCount(self, parent: QModelIndex = QModelIndex()) → int
columnsAboutToBeInserted

columnsAboutToBeInserted(self, parent: QModelIndex, first: int, last: int) [signal]

columnsAboutToBeMoved

columnsAboutToBeMoved(self, sourceParent: QModelIndex, sourceStart: int, sourceEnd: int, destinationParent: QModelIndex, destinationColumn: int) [signal]

columnsAboutToBeRemoved

columnsAboutToBeRemoved(self, parent: QModelIndex, first: int, last: int) [signal]

columnsInserted

columnsInserted(self, parent: QModelIndex, first: int, last: int) [signal]

columnsMoved

columnsMoved(self, parent: QModelIndex, start: int, end: int, destination: QModelIndex, column: int) [signal]

columnsRemoved

columnsRemoved(self, parent: QModelIndex, first: int, last: int) [signal]

connectNotify(self, signal: QMetaMethod)
copyChargeMultBasisFromModel(copy_model)

Copy the charge, spin and basis set information from the given model to this model.

Parameters

copy_model (InputEntriesModel) – The model to copy information from

Raises

RuntimeError – If the rows in the model are not in the same order

createIndex(self, row: int, column: int, object: object = 0) → QModelIndex
customEvent(self, a0: QEvent)
dataChanged

dataChanged(self, topLeft: QModelIndex, bottomRight: QModelIndex, roles: Iterable[int] = []) [signal]

decodeData(self, row: int, column: int, parent: QModelIndex, stream: QDataStream) → bool
deleteLater(self)
destroyed

destroyed(self, object: typing.Optional[QObject] = None) [signal]

disconnect(a0: QMetaObject.Connection) → bool
disconnect(self) → None
disconnectNotify(self, signal: QMetaMethod)
dropMimeData(self, data: QMimeData, action: Qt.DropAction, row: int, column: int, parent: QModelIndex) → bool
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → List[QByteArray]
encodeData(self, indexes: Iterable[QModelIndex], stream: QDataStream)
endInsertColumns(self)
endInsertRows(self)
endMoveColumns(self)
endMoveRows(self)
endRemoveColumns(self)
endRemoveRows(self)
endResetModel(self)
entryIds()

Get a set of entry ids for all selected entries

entryTitles()

Get a dictionary of {entry id: entry title} for all selected entries

event(self, a0: QEvent) → bool
eventFilter(self, a0: QObject, a1: QEvent) → bool
fetchMore(self, parent: QModelIndex)
findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
getBasisForEid(eid, per_atom_name)

Get the basis set for the specified entry id. If there are per-atom basis sets specified for the structure, the per_atom_name will be returned.

Parameters

  • eid (str) – The entry id

  • per_atom_name (str) – The name to return if per-atom basis sets are specified

Returns

The basis set name, or per_atom_name if per-atom basis sets are specified

Return type

Basis or str

getCommonBasis()

If all structures use the same basis set, return the basis set name. Otherwise, return None.

Note

The basis set returned here is not guaranteed to be the default basis set. The user may have specified identical per-structure basis sets for all structures.

Returns

The basis set name or None

Return type

str or NoneType

getCommonMethod()

If all structures use the same method, return the method name. Otherwise, return None.

Note

The method returned here is not guaranteed to be the default method. The user may have specified identical per-structure methods for all structures.

Returns

The method name or None

Return type

str or NoneType

getCommonTheoryLevel()
Returns

If all current methods are of the same theory level, return the theory level. Otherwise return None.

Return type

str or None

getMethodForEid(eid)

Return the method for the specified entry ID.

Parameters

eid (int) – Entry ID to get method for.

Returns

Method for this entry ID.

Return type

str

hasChildren(self, parent: QModelIndex = QModelIndex()) → bool
hasIndex(self, row: int, column: int, parent: QModelIndex = QModelIndex()) → bool
headerDataChanged

headerDataChanged(self, orientation: Qt.Orientation, first: int, last: int) [signal]

index(self, row: int, column: int, parent: QModelIndex = QModelIndex()) → QModelIndex
inherits(self, classname: str) → bool
insertColumn(self, column: int, parent: QModelIndex = QModelIndex()) → bool
insertColumns(self, column: int, count: int, parent: QModelIndex = QModelIndex()) → bool
insertRow(self, row: int, parent: QModelIndex = QModelIndex()) → bool
insertRows(self, row: int, count: int, parent: QModelIndex = QModelIndex()) → bool
installEventFilter(self, a0: QObject)
isSignalConnected(self, signal: QMetaMethod) → bool
isWidgetType(self) → bool
isWindowType(self) → bool
itemData(self, index: QModelIndex) → Dict[int, Any]
killTimer(self, id: int)
layoutAboutToBeChanged

layoutAboutToBeChanged(self, parents: Iterable[QPersistentModelIndex] = [], hint: QAbstractItemModel.LayoutChangeHint = QAbstractItemModel.NoLayoutChangeHint) [signal]

layoutChanged

layoutChanged(self, parents: Iterable[QPersistentModelIndex] = [], hint: QAbstractItemModel.LayoutChangeHint = QAbstractItemModel.NoLayoutChangeHint) [signal]

match(self, start: QModelIndex, role: int, value: Any, hits: int = 1, flags: Qt.MatchFlag = Qt.MatchFlags(Qt.MatchStartsWith | Qt.MatchWrap)) → List[QModelIndex]
metaObject(self) → QMetaObject
mimeData(self, indexes: Iterable[QModelIndex]) → QMimeData
mimeTypes(self) → List[str]
modelAboutToBeReset

modelAboutToBeReset(self) [signal]

modelReset

modelReset(self) [signal]

moveColumn(self, sourceParent: QModelIndex, sourceColumn: int, destinationParent: QModelIndex, destinationChild: int) → bool
moveColumns(self, sourceParent: QModelIndex, sourceColumn: int, count: int, destinationParent: QModelIndex, destinationChild: int) → bool
moveRow(self, sourceParent: QModelIndex, sourceRow: int, destinationParent: QModelIndex, destinationChild: int) → bool
moveRows(self, sourceParent: QModelIndex, sourceRow: int, count: int, destinationParent: QModelIndex, destinationChild: int) → bool
moveToThread(self, thread: QThread)
objectName(self) → str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

parent(self) → QObject
perAtomBasisChanged(eid)

Respond to the user changing a per-atom basis set for the specified entry ID. A per-atom basis set change could change the validity of the current basis set for the structure, so we emit dataChanged. This triggers the view to re-color the background of the cell.

Parameters

eid (str) – The entry ID

persistentIndexList(self) → List[QModelIndex]
property(self, name: str) → Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

receivers(self, signal: PYQT_SIGNAL) → int
removeColumn(self, column: int, parent: QModelIndex = QModelIndex()) → bool
removeColumns(self, column: int, count: int, parent: QModelIndex = QModelIndex()) → bool
removeEventFilter(self, a0: QObject)
removeRow(self, row: int, parent: QModelIndex = QModelIndex()) → bool
removeRows(self, row: int, count: int, parent: QModelIndex = QModelIndex()) → bool
reset()

Reset all charge, spin multiplicity, and basis settings

resetBasisForRows(indices)

Reset the basis set to the default for the specified indices.

Parameters

indices (list(QModelIndex)) – Indices to be Reset

resetInternalData(self)
resetTheoryForRows(indices)

Reset the method to the default for the specified indices.

Parameters

indices (list(QModelIndex)) – Indices to be Reset

revert(self)
roleNames(self) → Dict[int, QByteArray]
rowCount(self, parent: QModelIndex = QModelIndex()) → int
rowsAboutToBeInserted

rowsAboutToBeInserted(self, parent: QModelIndex, first: int, last: int) [signal]

rowsAboutToBeMoved

rowsAboutToBeMoved(self, sourceParent: QModelIndex, sourceStart: int, sourceEnd: int, destinationParent: QModelIndex, destinationRow: int) [signal]

rowsAboutToBeRemoved

rowsAboutToBeRemoved(self, parent: QModelIndex, first: int, last: int) [signal]

rowsInserted

rowsInserted(self, parent: QModelIndex, first: int, last: int) [signal]

rowsMoved

rowsMoved(self, parent: QModelIndex, start: int, end: int, destination: QModelIndex, row: int) [signal]

rowsRemoved

rowsRemoved(self, parent: QModelIndex, first: int, last: int) [signal]

sender(self) → QObject
senderSignalIndex(self) → int
setDefaultBasis(basis)

Set the default basis set

Parameters

basis (str) – The default basis set

setDefaultTheory(theory)

Set the default theory level/method

Parameters

theory (str) – The default theory level/method

setHeaderData(self, section: int, orientation: Qt.Orientation, value: Any, role: int = Qt.EditRole) → bool
setItemData(self, index: QModelIndex, roles: Dict[int, Any]) → bool
setObjectName(self, name: str)
setParent(self, a0: QObject)
setPerAtomBasisModel(per_atom_basis_model)

Connect this model to the per-atom basis set model from the Basis Set sub-tab.

Parameters

per_atom_basis_model (schrodinger.application.jaguar.gui.tabs. sub_tab_widgets.basis_set_widgets.BasisSetModel) – The per-atom basis set model

setProperty(self, name: str, value: Any) → bool
setSource(source)

Specify the row source, i.e., included entries or selected entries

Parameters

source (UseFrom or schrodinger.ui.qt.input_selector.InputSelector class constant that maps to a UseFrom enum) – The row source

show_tool_tip
sibling(self, row: int, column: int, idx: QModelIndex) → QModelIndex
signalsBlocked(self) → bool
sort(self, column: int, order: Qt.SortOrder = Qt.AscendingOrder)
source()

Return the row source, i.e., included entries or selected entries

Returns

The row source

Return type

UseFrom

span(self, index: QModelIndex) → QSize
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) → int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
submit(self) → bool
supportedDragActions(self) → Qt.DropAction
supportedDropActions(self) → Qt.DropAction
theoryChanged
thread(self) → QThread
timerEvent(self, a0: QTimerEvent)
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) → str
usingSelected()

Return True if the tab is set to use selected entries. False if the tab is set to use included entries.

workspaceChanged(what_changed)

If the workspace changed, update data in case the user changed the charge of a molecule.

Parameters

what_changed (str) – A flag indicating what changed in the workspace

Note

This function is called before the workspace changes have propagated to the project table. As such, we use a QTimer to wait until after the changes have propagated before updating.

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesViewPka(parent=None, sample_data=None)

Bases: schrodinger.ui.qt.table_helper.SampleDataTableViewMixin, schrodinger.application.jaguar.gui.input_tab_widgets.InputEntriesView

The view for the pKa selected entries table. SampleDataTableViewMixin makes sure the default table width is large enough to make all columns visible.

Variables

set_pka_marker (PyQt5.QtCore.pyqtSignal) –

A signal emitted when a new pKa atom should be marked in the workspace. Emitted with two arguments:

COLUMN

alias of schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesColumnsPka

MACRO_COLUMN

alias of schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesColumnsMacroPkaByPka

set_pka_marker
setDelegates(editable=True, macro=False)

Add delegates to the appropriate columns

Parameters

  • editable (bool) – Whether pKa atom columns are editable or not

  • macro (bool) – Whether this is for the macro (True) or micro (False) table

setEditablePkaAtomDelegate(editable)

Add the delegates to the pKa column

Parameters

editable – Whether to set the editable default message delegate or to set the Qt default delegate

AboveItem = 1
AdjustIgnored = 0
AdjustToContents = 2
AdjustToContentsOnFirstShow = 1
AllEditTriggers = 31
AnimatingState = 6
AnyKeyPressed = 16
BelowItem = 2
Box = 1
CollapsingState = 5
ContiguousSelection = 4
CurrentChanged = 1
class CursorAction(value)

Bases: enum.Enum

An enumeration.

MoveUp = 0
MoveDown = 1
MoveLeft = 2
MoveRight = 3
MoveHome = 4
MoveEnd = 5
MovePageUp = 6
MovePageDown = 7
MoveNext = 8
MovePrevious = 9
DoubleClicked = 2
DragDrop = 3
class DragDropMode(value)

Bases: enum.Enum

An enumeration.

NoDragDrop = 0
DragOnly = 1
DropOnly = 2
DragDrop = 3
InternalMove = 4
DragOnly = 1
DragSelectingState = 2
DraggingState = 1
DrawChildren = 2
DrawWindowBackground = 1
class DropIndicatorPosition(value)

Bases: enum.Enum

An enumeration.

OnItem = 0
AboveItem = 1
BelowItem = 2
OnViewport = 3
DropOnly = 2
EditKeyPressed = 8
class EditTrigger(value)

Bases: enum.Flag

An enumeration.

NoEditTriggers = 0
CurrentChanged = 1
DoubleClicked = 2
SelectedClicked = 4
EditKeyPressed = 8
AnyKeyPressed = 16
AllEditTriggers = 31
EditingState = 3
EnsureVisible = 0
ExpandingState = 4
ExtendedSelection = 3
HLine = 4
IgnoreMask = 4
InternalMove = 4
MARGIN = 20
MoveDown = 1
MoveEnd = 5
MoveHome = 4
MoveLeft = 2
MoveNext = 8
MovePageDown = 7
MovePageUp = 6
MovePrevious = 9
MoveRight = 3
MoveUp = 0
MultiSelection = 2
NoDragDrop = 0
NoEditTriggers = 0
NoFrame = 0
NoSelection = 0
NoState = 0
OnItem = 0
OnViewport = 3
class PaintDeviceMetric(value)

Bases: enum.Enum

An enumeration.

PdmWidth = 1
PdmHeight = 2
PdmWidthMM = 3
PdmHeightMM = 4
PdmNumColors = 5
PdmDepth = 6
PdmDpiX = 7
PdmDpiY = 8
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
Panel = 2
PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
Plain = 16
PositionAtBottom = 2
PositionAtCenter = 3
PositionAtTop = 1
Raised = 32
class RenderFlag(value)

Bases: enum.Flag

An enumeration.

DrawWindowBackground = 1
DrawChildren = 2
IgnoreMask = 4
SAMPLE_DATA = {}
class ScrollHint(value)

Bases: enum.Enum

An enumeration.

EnsureVisible = 0
PositionAtTop = 1
PositionAtBottom = 2
PositionAtCenter = 3
class ScrollMode(value)

Bases: enum.Enum

An enumeration.

ScrollPerItem = 0
ScrollPerPixel = 1
ScrollPerItem = 0
ScrollPerPixel = 1
SelectColumns = 2
SelectItems = 0
SelectRows = 1
SelectedClicked = 4
class SelectionBehavior(value)

Bases: enum.Enum

An enumeration.

SelectItems = 0
SelectRows = 1
SelectColumns = 2
class SelectionMode(value)

Bases: enum.Enum

An enumeration.

NoSelection = 0
SingleSelection = 1
MultiSelection = 2
ExtendedSelection = 3
ContiguousSelection = 4
class Shadow(value)

Bases: enum.IntEnum

An enumeration.

Plain = 16
Raised = 32
Sunken = 48
Shadow_Mask = 240
class Shape(value)

Bases: enum.IntEnum

An enumeration.

NoFrame = 0
Box = 1
Panel = 2
WinPanel = 3
HLine = 4
VLine = 5
StyledPanel = 6
Shape_Mask = 15
SingleSelection = 1
class SizeAdjustPolicy(value)

Bases: enum.Enum

An enumeration.

AdjustIgnored = 0
AdjustToContentsOnFirstShow = 1
AdjustToContents = 2
class State(value)

Bases: enum.Enum

An enumeration.

NoState = 0
DraggingState = 1
DragSelectingState = 2
EditingState = 3
ExpandingState = 4
CollapsingState = 5
AnimatingState = 6
class StyleMask(value)

Bases: enum.Enum

An enumeration.

Shadow_Mask = 240
Shape_Mask = 15
StyledPanel = 6
Sunken = 48
VLine = 5
WinPanel = 3
__init__(parent=None, sample_data=None)

Instantiate the view, connect the appropriate delegates, and set the selection behavior to mimic the project table.

acceptDrops(self) → bool
accessibleDescription(self) → str
accessibleName(self) → str
actionEvent(self, a0: QActionEvent)
actions(self) → List[QAction]
activateWindow(self)
activated

activated(self, index: QModelIndex) [signal]

addAction(self, action: QAction)
addActions(self, actions: Iterable[QAction])
addScrollBarWidget(self, widget: QWidget, alignment: Qt.AlignmentFlag)
adjustSize(self)
alternatingRowColors(self) → bool
applyBasisSetFilterSettings(settings)

Apply the specified basis set filter settings to the basis set delegate.

Parameters

settings (dict) – Basis set filter settings to apply.

applyMethodFilterSettings(settings)

Apply the specified method filter settings to the basis set delegate.

Parameters

settings (dict) – Method filter settings to apply.

autoFillBackground(self) → bool
autoScrollMargin(self) → int
backgroundRole(self) → QPalette.ColorRole
baseSize(self) → QSize
basisFiltersChanged
blockSignals(self, b: bool) → bool
changeEvent(self, a0: QEvent)
childAt(self, p: QPoint) → QWidget
childAt(self, ax: int, ay: int) → QWidget
childEvent(self, a0: QChildEvent)
children(self) → List[QObject]
childrenRect(self) → QRect
childrenRegion(self) → QRegion
clearFocus(self)
clearMask(self)
clearSelection(self)
clearSpans(self)
clicked

clicked(self, index: QModelIndex) [signal]

close(self) → bool
closeEditor(self, editor: QWidget, hint: QAbstractItemDelegate.EndEditHint)
closeEvent(self, a0: QCloseEvent)
closePersistentEditor(self, index: QModelIndex)
colorCount(self) → int
columnAt(self, x: int) → int
columnCountChanged(self, oldCount: int, newCount: int)
columnMoved(self, column: int, oldIndex: int, newIndex: int)
columnResized(self, column: int, oldWidth: int, newWidth: int)
columnSpan(self, row: int, column: int) → int
columnViewportPosition(self, column: int) → int
columnWidth(self, column: int) → int
commitData(self, editor: QWidget)
commitDataToSelected(editor, index, delegate)

Commit data to all selected cells in the column that is currently being edited.

Parameters

  • editor (PyQt5.QtWidgets.QWidget) – The editor being used to enter data

  • index (PyQt5.QtCore.QModelIndex) – The index being edited

  • delegate (PyQt5.QtWidgets.QAbstractItemDelegate) – The delegate used to create the editor

connectNotify(self, signal: QMetaMethod)
contentsMargins(self) → QMargins
contentsRect(self) → QRect
contextMenuEvent(self, a0: QContextMenuEvent)
contextMenuPolicy(self) → Qt.ContextMenuPolicy
cornerWidget(self) → QWidget
create(self, window: PyQt6.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(window: QWindow, parent: typing.Optional[QWidget] = None, flags: Qt.WindowType = Qt.WindowFlags()) → QWidget
currentChanged(self, current: QModelIndex, previous: QModelIndex)
currentIndex(self) → QModelIndex
cursor(self) → QCursor
customContextMenuRequested

customContextMenuRequested(self, pos: QPoint) [signal]

customEvent(self, a0: QEvent)
dataChanged(self, topLeft: QModelIndex, bottomRight: QModelIndex, roles: Iterable[int] = [])
defaultDropAction(self) → Qt.DropAction
deleteLater(self)
depth(self) → int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, object: typing.Optional[QObject] = None) [signal]

devType(self) → int
devicePixelRatio(self) → float
devicePixelRatioF(self) → float
devicePixelRatioFScale() → float
dirtyRegionOffset(self) → QPoint
disconnect(a0: QMetaObject.Connection) → bool
disconnect(self) → None
disconnectNotify(self, signal: QMetaMethod)
doubleClicked

doubleClicked(self, index: QModelIndex) [signal]

dragDropMode(self) → QAbstractItemView.DragDropMode
dragDropOverwriteMode(self) → bool
dragEnabled(self) → bool
dragEnterEvent(self, e: QDragEnterEvent)
dragLeaveEvent(self, e: QDragLeaveEvent)
dragMoveEvent(self, e: QDragMoveEvent)
drawFrame(self, a0: QPainter)
dropEvent(self, e: QDropEvent)
dropIndicatorPosition(self) → QAbstractItemView.DropIndicatorPosition
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → List[QByteArray]
edit(self, index: QModelIndex)
edit(self, index: QModelIndex, trigger: QAbstractItemView.EditTrigger, event: QEvent) → bool
editTriggers(self) → QAbstractItemView.EditTrigger
editorDestroyed(self, editor: QObject)
effectiveWinId(self) → PyQt6.sip.voidptr
ensurePolished(self)
enterEvent(self, event: QEnterEvent)
entered

entered(self, index: QModelIndex) [signal]

event(self, event: QEvent) → bool
eventFilter(self, object: QObject, event: QEvent) → bool
executeDelayedItemsLayout(self)
find(a0: PyQt6.sip.voidptr) → QWidget
findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
focusInEvent(self, e: QFocusEvent)
focusNextChild(self) → bool
focusNextPrevChild(self, next: bool) → bool
focusOutEvent(self, e: QFocusEvent)
focusPolicy(self) → Qt.FocusPolicy
focusPreviousChild(self) → bool
focusProxy(self) → QWidget
focusWidget(self) → QWidget
font(self) → QFont
fontInfo(self) → QFontInfo
fontMetrics(self) → QFontMetrics
foregroundRole(self) → QPalette.ColorRole
frameGeometry(self) → QRect
frameRect(self) → QRect
frameShadow(self) → QFrame.Shadow
frameShape(self) → QFrame.Shape
frameSize(self) → QSize
frameStyle(self) → int
frameWidth(self) → int
geometry(self) → QRect
grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) → QPixmap
grabGesture(self, type: Qt.GestureType, flags: Qt.GestureFlag = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, a0: Union[QCursor, Qt.CursorShape]) → None
grabShortcut(self, key: Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) → int
graphicsEffect(self) → QGraphicsEffect
graphicsProxyWidget(self) → QGraphicsProxyWidget
gridStyle(self) → Qt.PenStyle
hasAutoScroll(self) → bool
hasFocus(self) → bool
hasHeightForWidth(self) → bool
hasMouseTracking(self) → bool
hasTabletTracking(self) → bool
height(self) → int
heightForWidth(self, a0: int) → int
heightMM(self) → int
hide(self)
hideColumn(self, column: int)
hideEvent(self, a0: QHideEvent)
hideRow(self, row: int)
horizontalHeader(self) → QHeaderView
horizontalOffset(self) → int
horizontalScrollBar(self) → QScrollBar
horizontalScrollBarPolicy(self) → Qt.ScrollBarPolicy
horizontalScrollMode(self) → QAbstractItemView.ScrollMode
horizontalScrollbarAction(self, action: int)
horizontalScrollbarValueChanged(self, value: int)
iconSize(self) → QSize
iconSizeChanged

iconSizeChanged(self, size: QSize) [signal]

indexAt(self, p: QPoint) → QModelIndex
indexWidget(self, index: QModelIndex) → QWidget
inherits(self, classname: str) → bool
initPainter(self, painter: QPainter)
initStyleOption(self, option: QStyleOptionFrame)
initViewItemOption(self, option: QStyleOptionViewItem)
inputMethodEvent(self, event: QInputMethodEvent)
inputMethodHints(self) → Qt.InputMethodHint
inputMethodQuery(self, query: Qt.InputMethodQuery) → Any
insertAction(self, before: QAction, action: QAction)
insertActions(self, before: QAction, actions: Iterable[QAction])
installEventFilter(self, a0: QObject)
isActiveWindow(self) → bool
isAncestorOf(self, child: QWidget) → bool
isColumnHidden(self, column: int) → bool
isCornerButtonEnabled(self) → bool
isEnabled(self) → bool
isEnabledTo(self, a0: QWidget) → bool
isFullScreen(self) → bool
isHidden(self) → bool
isIndexHidden(self, index: QModelIndex) → bool
isLeftToRight(self) → bool
isMaximized(self) → bool
isMinimized(self) → bool
isModal(self) → bool
isPersistentEditorOpen(self, index: QModelIndex) → bool
isRightToLeft(self) → bool
isRowHidden(self, row: int) → bool
isSignalConnected(self, signal: QMetaMethod) → bool
isSortingEnabled(self) → bool
isVisible(self) → bool
isVisibleTo(self, a0: QWidget) → bool
isWidgetType(self) → bool
isWindow(self) → bool
isWindowModified(self) → bool
isWindowType(self) → bool
itemDelegate(self) → QAbstractItemDelegate
itemDelegateForColumn(self, column: int) → QAbstractItemDelegate
itemDelegateForIndex(self, index: QModelIndex) → QAbstractItemDelegate
itemDelegateForRow(self, row: int) → QAbstractItemDelegate
keyPressEvent(self, e: QKeyEvent)
keyReleaseEvent(self, a0: QKeyEvent)
keyboardGrabber() → QWidget
keyboardSearch(self, search: str)
killTimer(self, id: int)
layout(self) → QLayout
layoutDirection(self) → Qt.LayoutDirection
leaveEvent(self, a0: QEvent)
lineWidth(self) → int
locale(self) → QLocale
logicalDpiX(self) → int
logicalDpiY(self) → int
lower(self)
mapFrom(self, a0: QWidget, a1: QPoint) → QPoint
mapFrom(self, a0: QWidget, a1: QPointF) → QPointF
mapFromGlobal(self, a0: QPoint) → QPoint
mapFromGlobal(self, a0: QPointF) → QPointF
mapFromParent(self, a0: QPoint) → QPoint
mapFromParent(self, a0: QPointF) → QPointF
mapTo(self, a0: QWidget, a1: QPoint) → QPoint
mapTo(self, a0: QWidget, a1: QPointF) → QPointF
mapToGlobal(self, a0: QPoint) → QPoint
mapToGlobal(self, a0: QPointF) → QPointF
mapToParent(self, a0: QPoint) → QPoint
mapToParent(self, a0: QPointF) → QPointF
mask(self) → QRegion
maximumHeight(self) → int
maximumSize(self) → QSize
maximumViewportSize(self) → QSize
maximumWidth(self) → int
metaObject(self) → QMetaObject
methodFiltersChanged
metric(self, a0: QPaintDevice.PaintDeviceMetric) → int
midLineWidth(self) → int
minimumHeight(self) → int
minimumSize(self) → QSize
minimumSizeHint(self) → QSize
minimumWidth(self) → int
model(self) → QAbstractItemModel
mouseDoubleClickEvent(self, e: QMouseEvent)
mouseGrabber() → QWidget
mouseMoveEvent(self, e: QMouseEvent)
mousePressEvent(self, e: QMouseEvent)
mouseReleaseEvent(self, e: QMouseEvent)
move(self, a0: QPoint)
move(self, ax: int, ay: int) → None
moveCursor(self, cursorAction: QAbstractItemView.CursorAction, modifiers: Qt.KeyboardModifier) → QModelIndex
moveEvent(self, a0: QMoveEvent)
moveToThread(self, thread: QThread)
nativeEvent(self, eventType: QByteArray, message: PyQt6.sip.voidptr) → Tuple[bool, PyQt6.sip.voidptr]
nativeParentWidget(self) → QWidget
nextInFocusChain(self) → QWidget
normalGeometry(self) → QRect
objectName(self) → str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

openPersistentEditor(self, index: QModelIndex)
overrideWindowFlags(self, type: Qt.WindowType)
overrideWindowState(self, state: Qt.WindowState)
paintEngine(self) → QPaintEngine
paintEvent(self, e: QPaintEvent)
paintingActive(self) → bool
palette(self) → QPalette
parent(self) → QObject
parentWidget(self) → QWidget
physicalDpiX(self) → int
physicalDpiY(self) → int
pos(self) → QPoint
pressed

pressed(self, index: QModelIndex) [signal]

previousInFocusChain(self) → QWidget
property(self, name: str) → Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

raise_(self)
receivers(self, signal: PYQT_SIGNAL) → int
rect(self) → QRect
releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, id: int)
removeAction(self, action: QAction)
removeEventFilter(self, a0: QObject)
render(self, target: QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren))
render(self, painter: QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren)) → None
repaint(self)
repaint(self, x: int, y: int, w: int, h: int) → None
repaint(self, a0: QRect) → None
repaint(self, a0: QRegion) → None
reset(self)
resetBasisOfSelectedRows()

Reset the basis set of the currently selected rows.

resetHorizontalScrollMode(self)
resetTheoryOfSelectedRows()

Reset the theory level of the currently selected rows.

resetVerticalScrollMode(self)
resize(self, a0: QSize)
resize(self, w: int, h: int) → None
resizeColumnToContents(self, column: int)
resizeColumnsToContents(self)
resizeEvent(self, e: QResizeEvent)
resizeRowToContents(self, row: int)
resizeRowsToContents(self)
restoreGeometry(self, geometry: QByteArray) → bool
rootIndex(self) → QModelIndex
rowAt(self, y: int) → int
rowCountChanged(self, oldCount: int, newCount: int)
rowHeight(self, row: int) → int
rowMoved(self, row: int, oldIndex: int, newIndex: int)
rowResized(self, row: int, oldHeight: int, newHeight: int)
rowSpan(self, row: int, column: int) → int
rowViewportPosition(self, row: int) → int
rowsAboutToBeRemoved(self, parent: QModelIndex, start: int, end: int)
rowsInserted(self, parent: QModelIndex, start: int, end: int)
saveGeometry(self) → QByteArray
scheduleDelayedItemsLayout(self)
screen(self) → QScreen
scroll(self, dx: int, dy: int)
scroll(self, dx: int, dy: int, a2: QRect) → None
scrollBarWidgets(self, alignment: Qt.AlignmentFlag) → List[QWidget]
scrollContentsBy(self, dx: int, dy: int)
scrollDirtyRegion(self, dx: int, dy: int)
scrollTo(self, index: QModelIndex, hint: QAbstractItemView.ScrollHint = QAbstractItemView.EnsureVisible)
scrollToBottom(self)
scrollToTop(self)
selectAll(self)
selectColumn(self, column: int)
selectRow(self, row: int)
selectedIndexes(self) → List[QModelIndex]
selectionBehavior(self) → QAbstractItemView.SelectionBehavior
selectionChanged(self, selected: QItemSelection, deselected: QItemSelection)
selectionCommand(index, event=None)

Don’t update the current selection when using the keyboard to navigate or when clicking on a selected editable item.

Parameters

  • index (PyQt5.QtCore.QModelIndex) – The newly selected index

  • event (PyQt5.QtCore.QEvent) – The event that triggered the index change

Returns

A flag describing how the selection should be updated

Return type

int

selectionContainsNonDefaultBasisSets()
Returns

True if the current selection contains a non-default basis set, False otherwise.

Return type

bool

selectionContainsNonDefaultMethod()
Returns

True if the current selection contains a non-default theory level, False otherwise.

Return type

bool

selectionMode(self) → QAbstractItemView.SelectionMode
selectionModel(self) → QItemSelectionModel
sender(self) → QObject
senderSignalIndex(self) → int
setAcceptDrops(self, on: bool)
setAccessibleDescription(self, description: str)
setAccessibleName(self, name: str)
setAlternatingRowColors(self, enable: bool)
setAttribute(self, attribute: Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, enabled: bool)
setAutoScroll(self, enable: bool)
setAutoScrollMargin(self, margin: int)
setBackgroundRole(self, a0: QPalette.ColorRole)
setBaseSize(self, basew: int, baseh: int)
setBaseSize(self, s: QSize) → None
setColumnHidden(self, column: int, hide: bool)
setColumnWidth(self, column: int, width: int)
setContentsMargins(self, left: int, top: int, right: int, bottom: int)
setContentsMargins(self, margins: QMargins) → None
setContextMenuPolicy(self, policy: Qt.ContextMenuPolicy)
setCornerButtonEnabled(self, enable: bool)
setCornerWidget(self, widget: QWidget)
setCurrentIndex(self, index: QModelIndex)
setCursor(self, a0: Union[QCursor, Qt.CursorShape])
setDefaultDropAction(self, dropAction: Qt.DropAction)
setDirtyRegion(self, region: QRegion)
setDisabled(self, a0: bool)
setDragDropMode(self, behavior: QAbstractItemView.DragDropMode)
setDragDropOverwriteMode(self, overwrite: bool)
setDragEnabled(self, enable: bool)
setDropIndicatorShown(self, enable: bool)
setEditTriggers(self, triggers: QAbstractItemView.EditTrigger)
setEnabled(self, a0: bool)
setFixedHeight(self, h: int)
setFixedSize(self, a0: QSize)
setFixedSize(self, w: int, h: int) → None
setFixedWidth(self, w: int)
setFocus(self)
setFocus(self, reason: Qt.FocusReason) → None
setFocusPolicy(self, policy: Qt.FocusPolicy)
setFocusProxy(self, a0: QWidget)
setFont(self, a0: QFont)
setForegroundRole(self, a0: QPalette.ColorRole)
setFrameRect(self, a0: QRect)
setFrameShadow(self, a0: QFrame.Shadow)
setFrameShape(self, a0: QFrame.Shape)
setFrameStyle(self, a0: int)
setGeometry(self, a0: QRect)
setGeometry(self, ax: int, ay: int, aw: int, ah: int) → None
setGraphicsEffect(self, effect: QGraphicsEffect)
setGridStyle(self, style: Qt.PenStyle)
setHidden(self, hidden: bool)
setHorizontalHeader(self, header: QHeaderView)
setHorizontalScrollBar(self, scrollbar: QScrollBar)
setHorizontalScrollBarPolicy(self, a0: Qt.ScrollBarPolicy)
setHorizontalScrollMode(self, mode: QAbstractItemView.ScrollMode)
setIconSize(self, size: QSize)
setIndexWidget(self, index: QModelIndex, widget: QWidget)
setInputMethodHints(self, hints: Qt.InputMethodHint)
setItemDelegate(self, delegate: QAbstractItemDelegate)
setItemDelegateForColumn(column, delegate, connect_selected=False)

Set the delegate for the specified column. Note that this function adds the optional connect_selected argument not present in the QTableView function.

Parameters

  • column (int) – The column to set the delegate for

  • delegate (PyQt5.QtWidgets.QAbstractItemDelegate) – The delegate to set

  • connect_selected (bool) – If True, the delegate’s commitDataToSelected signal will be connected

setItemDelegateForRow(self, row: int, delegate: QAbstractItemDelegate)
setLayout(self, a0: QLayout)
setLayoutDirection(self, direction: Qt.LayoutDirection)
setLineWidth(self, a0: int)
setLocale(self, locale: QLocale)
setMask(self, a0: QBitmap)
setMask(self, a0: QRegion) → None
setMaximumHeight(self, maxh: int)
setMaximumSize(self, maxw: int, maxh: int)
setMaximumSize(self, s: QSize) → None
setMaximumWidth(self, maxw: int)
setMidLineWidth(self, a0: int)
setMinimumHeight(self, minh: int)
setMinimumSize(self, minw: int, minh: int)
setMinimumSize(self, s: QSize) → None
setMinimumWidth(self, minw: int)
setModel(model)

After setting the model, resize the columns using SAMPLE_DATA and the header data provided by the model

See Qt documentation for an explanation of arguments

setMouseTracking(self, enable: bool)
setObjectName(self, name: str)
setPalette(self, a0: QPalette)
setParent(self, parent: QWidget)
setParent(self, parent: QWidget, f: Qt.WindowType) → None
setProperty(self, name: str, value: Any) → bool
setRootIndex(self, index: QModelIndex)
setRowHeight(self, row: int, height: int)
setRowHidden(self, row: int, hide: bool)
setSampleData(new_sample_data)

Sets SAMPLE_DATA to new_sample_data and updates column widths if model is set.

Parameters

new_sample_data (dict) – The new sample data

setScreen(self, a0: QScreen)
setSelection(self, rect: QRect, command: QItemSelectionModel.SelectionFlag)
setSelectionBehavior(self, behavior: QAbstractItemView.SelectionBehavior)
setSelectionMode(self, mode: QAbstractItemView.SelectionMode)
setSelectionModel(self, selectionModel: QItemSelectionModel)
setShortcutAutoRepeat(self, id: int, enabled: bool = True)
setShortcutEnabled(self, id: int, enabled: bool = True)
setShowGrid(self, show: bool)
setSizeAdjustPolicy(self, policy: QAbstractScrollArea.SizeAdjustPolicy)
setSizeIncrement(self, w: int, h: int)
setSizeIncrement(self, s: QSize) → None
setSizePolicy(self, a0: QSizePolicy)
setSizePolicy(self, hor: QSizePolicy.Policy, ver: QSizePolicy.Policy) → None
setSortingEnabled(self, enable: bool)
setSpan(self, row: int, column: int, rowSpan: int, columnSpan: int)
setState(self, state: QAbstractItemView.State)
setStatusTip(self, a0: str)
setStyle(self, a0: QStyle)
setStyleSheet(self, styleSheet: str)
setTabKeyNavigation(self, enable: bool)
setTabOrder(a0: QWidget, a1: QWidget)
setTabletTracking(self, enable: bool)
setTextElideMode(self, mode: Qt.TextElideMode)
setToolTip(self, a0: str)
setToolTipDuration(self, msec: int)
setUpdatesEnabled(self, enable: bool)
setVerticalHeader(self, header: QHeaderView)
setVerticalScrollBar(self, scrollbar: QScrollBar)
setVerticalScrollBarPolicy(self, a0: Qt.ScrollBarPolicy)
setVerticalScrollMode(self, mode: QAbstractItemView.ScrollMode)
setViewport(self, widget: QWidget)
setViewportMargins(self, left: int, top: int, right: int, bottom: int)
setViewportMargins(self, margins: QMargins) → None
setVisible(self, visible: bool)
setWhatsThis(self, a0: str)
setWindowFilePath(self, filePath: str)
setWindowFlag(self, a0: Qt.WindowType, on: bool = True)
setWindowFlags(self, type: Qt.WindowType)
setWindowIcon(self, icon: QIcon)
setWindowIconText(self, a0: str)
setWindowModality(self, windowModality: Qt.WindowModality)
setWindowModified(self, a0: bool)
setWindowOpacity(self, level: float)
setWindowRole(self, a0: str)
setWindowState(self, state: Qt.WindowState)
setWindowTitle(self, a0: str)
setWordWrap(self, on: bool)
setupViewport(self, viewport: QWidget)
sharedPainter(self) → QPainter
show(self)
showColumn(self, column: int)
showDropIndicator(self) → bool
showEvent(self, a0: QShowEvent)
showFullScreen(self)
showGrid(self) → bool
showMaximized(self)
showMinimized(self)
showNormal(self)
showRow(self, row: int)
showToolTip(index)

Show the tool tip for the specified index in response to the model emitting a show_tool_tip signal. (Note that this function has nothing to do with tool tips being shown when the user hovers over a cell.)

Parameters

index (QtCore.QModelIndex) – The index to show the tool tip for

signalsBlocked(self) → bool
size(self) → QSize
sizeAdjustPolicy(self) → QAbstractScrollArea.SizeAdjustPolicy
sizeHint()

Provide a size hint that requests the full width of the table.

See Qt documentation for an explanation of arguments and return value

sizeHintForColumn(col_num)

Provide a size hint for the specified column using SAMPLE_DATA. Note that this method does not take header width into account as the header width is already accounted for in resizeColumnToContents.

See Qt documentation for an explanation of arguments and return value

sizeHintForIndex(self, index: QModelIndex) → QSize
sizeHintForRow(self, row: int) → int
sizeIncrement(self) → QSize
sizePolicy(self) → QSizePolicy
sortByColumn(self, column: int, order: Qt.SortOrder)
stackUnder(self, a0: QWidget)
startDrag(self, supportedActions: Qt.DropAction)
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) → int
state(self) → QAbstractItemView.State
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
statusTip(self) → str
style(self) → QStyle
styleSheet(self) → str
tabKeyNavigation(self) → bool
tabletEvent(self, a0: QTabletEvent)
testAttribute(self, attribute: Qt.WidgetAttribute) → bool
textElideMode(self) → Qt.TextElideMode
thread(self) → QThread
timerEvent(self, event: QTimerEvent)
toolTip(self) → str
toolTipDuration(self) → int
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) → str
underMouse(self) → bool
ungrabGesture(self, type: Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, index: QModelIndex) → None
updateEditorData(self)
updateEditorGeometries(self)
updateGeometries(self)
updateGeometry(self)
updateMicroFocus(self, query: Qt.InputMethodQuery = Qt.ImQueryAll)
updatesEnabled(self) → bool
verticalHeader(self) → QHeaderView
verticalOffset(self) → int
verticalScrollBar(self) → QScrollBar
verticalScrollBarPolicy(self) → Qt.ScrollBarPolicy
verticalScrollMode(self) → QAbstractItemView.ScrollMode
verticalScrollbarAction(self, action: int)
verticalScrollbarValueChanged(self, value: int)
viewport(self) → QWidget
viewportEntered

viewportEntered(self) [signal]

viewportEvent(self, e: QEvent) → bool
viewportMargins(self) → QMargins
viewportSizeHint(self) → QSize
visibleRegion(self) → QRegion
visualRect(self, index: QModelIndex) → QRect
visualRegionForSelection(self, selection: QItemSelection) → QRegion
whatsThis(self) → str
wheelEvent(self, a0: QWheelEvent)
width(self) → int
widthMM(self) → int
winId(self) → PyQt6.sip.voidptr
window(self) → QWidget
windowFilePath(self) → str
windowFlags(self) → Qt.WindowType
windowHandle(self) → QWindow
windowIcon(self) → QIcon
windowIconChanged

windowIconChanged(self, icon: QIcon) [signal]

windowIconText(self) → str
windowIconTextChanged

windowIconTextChanged(self, iconText: str) [signal]

windowModality(self) → Qt.WindowModality
windowOpacity(self) → float
windowRole(self) → str
windowState(self) → Qt.WindowState
windowTitle(self) → str
windowTitleChanged

windowTitleChanged(self, title: str) [signal]

windowType(self) → Qt.WindowType
wordWrap(self) → bool
x(self) → int
y(self) → int
class schrodinger.application.jaguar.gui.input_tab_widgets_pka.SmartsPageModel(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

Model for a single page which contains the a single smarts string and single atom position index.

atom_pos
smarts
DataClass

This class can be used to declare a public attribute on a CompoundParam. Declared public attributes can be used without error.

Example usage:

class Coord(CompoundParam):
    x: int
    y: int
    note = NonParamAttribute()

coord = Coord()
coord.note = "hello" # No error
__init__(default_value=<object object>, _param_type=<object object>, **kwargs)
classmethod addSubParam(name, param, update_owner=True)
atom_posChanged
atom_posReplaced
blockSignals(self, b: bool) → bool
block_signal_propagation()
childEvent(self, a0: QChildEvent)
children(self) → List[QObject]
classmethod configureParam()

Override this class method to set up the abstract param class (e.g. setParamReference on child params.)

connectNotify(self, signal: QMetaMethod)
customEvent(self, a0: QEvent)
classmethod defaultValue()

Returns the default value for this abstract param:

default_atom = Atom.defaultValue()
assert Atom.coord.x == 0
deleteLater(self)
destroyed

destroyed(self, object: typing.Optional[QObject] = None) [signal]

disconnect(a0: QMetaObject.Connection) → bool
disconnect(self) → None
disconnectNotify(self, signal: QMetaMethod)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → List[QByteArray]
event(self, a0: QEvent) → bool
eventFilter(self, a0: QObject, a1: QEvent) → bool
findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
classmethod fromJson(json_obj)

A factory method which constructs a new object from a given dict loaded from a json string or file.

Parameters

json_obj (dict) – A json-loaded dictionary to create an object from.

Returns

An instance of this class.

Return type

cls

classmethod fromJsonImplementation(json_dict)

Sets the value of this compound param value object from a JSON dict.

Warning

This should never be called directly.

getAbstractParam()

Return the corresponding abstract param for this instance.

classmethod getJsonBlacklist()

Override to customize what params are serialized.

Implementations should return a list of abstract params that should be omitted from serialization.

..NOTE

Returned abstract params must be direct child params of cls, e.g. cls.name, not cls.coord.x.

classmethod getParamSignal(obj, signal_type='Changed')
classmethod getParamValue(obj)

Enables access to a param value on a compound param via an abstract param reference:

a = Atom()
assert Atom.coord.x.getParamValue(a) == 0 # ints default to 0
a.coord.x = 3
assert Atom.coord.x.getParamValue(a) == 3
Parameters

param (CompoundParam) – The owner param to get a param value from

classmethod getSubParam(name)

Get the value of a subparam using the string name:

c = Coord()
assert c.getSubParam('x') == 0

Note

Using the string name to access params is generally discouraged, but can be useful for serializing/deserializing param data.

Parameters

name (str) – The name of the subparam to get the value for.

classmethod getSubParams()

Return a dictionary mapping subparam names to their values.

getTypeHint()
get_version()

Method to get the version of a particular object. Defaults to the current version of mmshare. This class can be overridden for custom versioning behavior.

inherits(self, classname: str) → bool
initAbstract()
initConcrete()

Override to customize initialization of concrete params.

initializeValue()

Override to dynamically set up the default value of the param. Useful for default values that are determined at runtime. This is called any time the param is reset.

installEventFilter(self, a0: QObject)
classmethod isAbstract()

Whether the param is an “abstract” param.

isDefault()

Whether the current value of this instance matches the default value.

isSignalConnected(self, signal: QMetaMethod) → bool
isWidgetType(self) → bool
isWindowType(self) → bool
killTimer(self, id: int)
metaObject(self) → QMetaObject
moveToThread(self, thread: QThread)
objectName(self) → str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

classmethod owner()

Get the owner of the param:

# Can be called on an abstract param:
assert Coord.x.owner() == Coord

# ...or on an instance of a CompoundParam
a = Atom()
assert a.coord.owner() == a
classmethod ownerChain()

Returns a list of param owners starting from the toplevel param and ending with self. Examples:

foo.bar.atom.coord.ownerChain() will return [foo, bar, atom, coord] where every item is a concrete param.

Foo.bar.atom.coord.x.ownerChain() will return [Foo, Foo.bar, Foo.atom.coord, Foo.atom.coord.x] where every item is an abstract params.

classmethod paramName()

Get the name of the param:

# Can be called on an abstract param:
print(Coord.x.paramName()) # 'x'

# ...or on an instance of a CompoundParam
a = Atom()
a.coord.paramName() # 'coord'
parent(self) → QObject
property(self, name: str) → Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

receivers(self, signal: PYQT_SIGNAL) → int
removeEventFilter(self, a0: QObject)
reset(*abstract_params)

Resets this compound param to its default value:

class Line(CompoundParam):
    start = Coord(x=1, y=2)
    end = Coord(x=4, y=5)
line = Line()
line.start.x = line.end.x = 10
assert line.start.x == line.end.x == 10
line.reset()
assert line.start.x == 1
assert line.end.x == 4

Any number of abstract params may be passed in to perform a partial reset of only the specified params:

line.start.x = line.end.x = 10
line.reset(Line.start.x)  # resets just start.x
assert line.start.x == 1
assert line.end.x == 10

line.reset(Line.end)      # resets the entire end point
assert line.end.x == 4

line.start.y = line.end.y = 10
line.reset(Line.start.y, Line.end.y)  # resets the y-coord of both
assert line.start.y == 2
assert line.end.y == 5
sender(self) → QObject
senderSignalIndex(self) → int
setObjectName(self, name: str)
classmethod setParamValue(obj, value)

Set the value of a param on an object by specifying the instance and the value:

# Setting the param value of a basic param
a = Atom()
Atom.coord.x.setParamValue(a, 5)
assert a.coord.x == 5

# setParamValue can also be used to set the value of CompoundParams
c = Coord()
c.x = 10
atom.coord.setParamValue(a, c)
assert atom.coord.x == 10
Parameters

  • param – The owner param to set a subparam value of.

  • value – The value to set the subparam value to.

setParent(self, a0: QObject)
setProperty(self, name: str, value: Any) → bool
classmethod setReference(param1, param2)

Call this class method from configureParam to indicate that two params should be kept in sync. The initial values will start with the default value of param1. Example:

class Square(CompoundParam):
    width: float = 5
    height: float = 10

    @classmethod
    def configureParam(cls):
        super().configureParam()
        cls.setReference(cls.width, cls.height)

square = Square()
assert square.width == square.height == 5 # Default value of width
                                          # takes priority
square.height = 7
assert square.width == square.height == 7
square.width = 6
assert square.width == square.height == 6
Parameters

  • param1 – The first abstract param to keep synced

  • param2 – The second abstract param. After instantiation, this param will take on the value of param1.

setValue(value=None, **kwargs)

Set the value of this CompoundParam to match value.

Parameters

  • value – The value to set this CompoundParam to. It should be the same type as this CompoundParam.

  • kwargs – For internal use only.

signalsBlocked(self) → bool
skip_eq_check()
smartsChanged
smartsReplaced
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) → int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
thread(self) → QThread
timerEvent(self, a0: QTimerEvent)
toDict()

Return a dictionary version of this CompoundParam. The returned dictionary is fully nested and contains no CompoundParam instances

a = Atom()
a_dict = a.toDict()
assert a_dict['coord']['x'] == 0
assert a_dict['coord'] == {'x':0, 'y':0}
toJson(_mark_version=True)

Create and returns a data structure made up of jsonable items.

Return type

An instance of one the classes from NATIVE_JSON_DATATYPES

toJsonImplementation()

Returns a JSON representation of this value object.

Warning

This should never be called directly.

tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) → str
valueChanged
class schrodinger.application.jaguar.gui.input_tab_widgets_pka.PkaPage(*args, **kwargs)

Bases: schrodinger.models.mappers.MapperMixin, schrodinger.ui.qt.basewidgets.BaseWidget

model_class

alias of schrodinger.application.jaguar.gui.input_tab_widgets_pka.SmartsPageModel

ui_module = <module 'schrodinger.application.jaguar.gui.ui.pka_smarts_page_ui' from '/scr/buildbot/savedbuilds/2024-1/NB/build-133/internal/lib/python3.8/site-packages/schrodinger/application/jaguar/gui/ui/pka_smarts_page_ui.py'>
initSetUp()

Creates widget from ui and stores it ui_widget.

Suggested subclass use: create and initialize subwidgets, and connect signals.

updateSpinBoxLimits()

Update limits of atom position spin box to reflect the number of atoms in the SMARTS string

defineMappings()

Override this in the subclass to define mappings. Should return a list of tuples [(<target>, <param>)]. Targets can be:

  1. a basic widget, like QLineEdit or QComboBox

  2. a custom object that inherits MapperMixin or TargetMixin

  3. a TargetSpec instance

  4. a slot

For common widgets, standard signals and getter/setter methods will be used, as defined in mappers._get_default_access_names().

For more fine-grained custom control, instantiate a TargetSpec object, which allows custom setters, getters, and signals to be specified.

Supplying a slot as the first element of the tuple is equivalent to providing TargetSpec(slot=my_slot).

Note that all target slots are triggered on setModel() as well as in response to the specified signal.

The param is an abstract param reference, e.g. MyModel.my_param.

Example:

def defineMappings(self):
    combo = self.style_combo
    return [(self.name_le, MyModel.name),
            (TargetSpec(combo,
                    getter=combo.currentText,
                    setter=combo.setCurrentText), MyModel.style),
            (self.coord_widget, MyModel.coord),
            (self._onASLTextChanged, MyModel.asl_text)]
getFromSelection()

Get smarts from selected atoms in workspace and add it to the current page

APPLY_LEGACY_STYLESHEET = True
APPLY_PANELX_STYLESHEET = False
class BtnPos(value)

Bases: enum.IntEnum

An enumeration.

Left = 0
Middle = 1
Right = 2
DrawChildren = 2
DrawWindowBackground = 1
IgnoreMask = 4
class PaintDeviceMetric(value)

Bases: enum.Enum

An enumeration.

PdmWidth = 1
PdmHeight = 2
PdmWidthMM = 3
PdmHeightMM = 4
PdmNumColors = 5
PdmDepth = 6
PdmDpiX = 7
PdmDpiY = 8
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
class RenderFlag(value)

Bases: enum.Flag

An enumeration.

DrawWindowBackground = 1
DrawChildren = 2
IgnoreMask = 4
SHOW_AS_WINDOW = False
class StdBtn(value)

Bases: enum.IntEnum

An enumeration.

Ok = 0
Cancel = 1
Reset = 2
Help = 3
__init__(*args, **kwargs)
acceptDrops(self) → bool
property accepted
accessibleDescription(self) → str
accessibleName(self) → str
actionEvent(self, a0: QActionEvent)
actions(self) → List[QAction]
activateWindow(self)
addAction(self, action: QAction)
addActions(self, actions: Iterable[QAction])
adjustSize(self)
autoFillBackground(self) → bool
backgroundRole(self) → QPalette.ColorRole
baseSize(self) → QSize
blockSignals(self, b: bool) → bool
changeEvent(self, a0: QEvent)
childAt(self, p: QPoint) → QWidget
childAt(self, ax: int, ay: int) → QWidget
childEvent(self, a0: QChildEvent)
children(self) → List[QObject]
childrenRect(self) → QRect
childrenRegion(self) → QRegion
clearFocus(self)
clearMask(self)
close(self) → bool
closeEvent(event)

Ensures proper handling of OK, Cancel, and [X] button clicks

colorCount(self) → int
connectNotify(self, signal: QMetaMethod)
contentsMargins(self) → QMargins
contentsRect(self) → QRect
contextMenuEvent(self, a0: QContextMenuEvent)
contextMenuPolicy(self) → Qt.ContextMenuPolicy
create(self, window: PyQt6.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(window: QWindow, parent: typing.Optional[QWidget] = None, flags: Qt.WindowType = Qt.WindowFlags()) → QWidget
cursor(self) → QCursor
customContextMenuRequested

customContextMenuRequested(self, pos: QPoint) [signal]

customEvent(self, a0: QEvent)
debug()
deleteLater(self)
depth(self) → int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, object: typing.Optional[QObject] = None) [signal]

devType(self) → int
devicePixelRatio(self) → float
devicePixelRatioF(self) → float
devicePixelRatioFScale() → float
disconnect(a0: QMetaObject.Connection) → bool
disconnect(self) → None
disconnectNotify(self, signal: QMetaMethod)
dragEnterEvent(self, a0: QDragEnterEvent)
dragLeaveEvent(self, a0: QDragLeaveEvent)
dragMoveEvent(self, a0: QDragMoveEvent)
dropEvent(self, a0: QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → List[QByteArray]
effectiveWinId(self) → PyQt6.sip.voidptr
ensurePolished(self)
enterEvent(self, event: QEnterEvent)
error(*args, **kwargs)

Shows a popup error message box. For parameter documentation see messagebox.MessageBox.

event(self, a0: QEvent) → bool
eventFilter(self, a0: QObject, a1: QEvent) → bool
find(a0: PyQt6.sip.voidptr) → QWidget
findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
focusInEvent(self, a0: QFocusEvent)
focusNextChild(self) → bool
focusNextPrevChild(self, next: bool) → bool
focusOutEvent(self, a0: QFocusEvent)
focusPolicy(self) → Qt.FocusPolicy
focusPreviousChild(self) → bool
focusProxy(self) → QWidget
focusWidget(self) → QWidget
font(self) → QFont
fontInfo(self) → QFontInfo
fontMetrics(self) → QFontMetrics
foregroundRole(self) → QPalette.ColorRole
forgetMessageBoxResponse(key)

Forgets any previously saved response that was stored via a save_response_key.

Parameters

key – the key for the response to forget

frameGeometry(self) → QRect
frameSize(self) → QSize
geometry(self) → QRect
getModel()
getSignalsAndSlots(model)

Override this method to specify signal and slot pairs that need to be connected/disconnected whenever the model instance is switched using setModel. The model instance is provided as an argument so that instance-specific signals can be used, but any pairs of signals and slots may be returned from this method.

Returns

a list of 2-tuples where each tuple is a signal, slot pair

grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) → QPixmap
grabGesture(self, type: Qt.GestureType, flags: Qt.GestureFlag = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, a0: Union[QCursor, Qt.CursorShape]) → None
grabShortcut(self, key: Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) → int
graphicsEffect(self) → QGraphicsEffect
graphicsProxyWidget(self) → QGraphicsProxyWidget
hasFocus(self) → bool
hasHeightForWidth(self) → bool
hasMouseTracking(self) → bool
hasTabletTracking(self) → bool
height(self) → int
heightForWidth(self, a0: int) → int
heightMM(self) → int
hide(self)
hideEvent(self, a0: QHideEvent)
info(*args, **kwargs)

Shows a popup information message box. For parameter documentation see messagebox.MessageBox.

inherits(self, classname: str) → bool
initFinalize()

Suggested subclass use: perform any remaining initialization.

initLayOut()

@overrides: widgetmixins.InitMixin

initPainter(self, painter: QPainter)
initSetDefaults()

@overrides: widgetmixins.InitMixin

initSetOptions()

Suggested subclass use: set instance variables, excluding layouts and subwidgets. Also use here to (optionally) apply the legacy stylesheet spacing settings (PANEL-19101).

inputMethodEvent(self, a0: QInputMethodEvent)
inputMethodHints(self) → Qt.InputMethodHint
inputMethodQuery(self, a0: Qt.InputMethodQuery) → Any
insertAction(self, before: QAction, action: QAction)
insertActions(self, before: QAction, actions: Iterable[QAction])
installEventFilter(self, a0: QObject)
isActiveWindow(self) → bool
isAncestorOf(self, child: QWidget) → bool
isEnabled(self) → bool
isEnabledTo(self, a0: QWidget) → bool
isFullScreen(self) → bool
isHidden(self) → bool
isLeftToRight(self) → bool
isMaximized(self) → bool
isMinimized(self) → bool
isModal(self) → bool
isRightToLeft(self) → bool
isSignalConnected(self, signal: QMetaMethod) → bool
isVisible(self) → bool
isVisibleTo(self, a0: QWidget) → bool
isWidgetType(self) → bool
isWindow(self) → bool
isWindowModified(self) → bool
isWindowType(self) → bool
keyPressEvent(self, a0: QKeyEvent)
keyReleaseEvent(self, a0: QKeyEvent)
keyboardGrabber() → QWidget
killTimer(self, id: int)
layout(self) → QLayout
layoutDirection(self) → Qt.LayoutDirection
leaveEvent(self, a0: QEvent)
locale(self) → QLocale
logicalDpiX(self) → int
logicalDpiY(self) → int
lower(self)
makeInitialModel()
mapFrom(self, a0: QWidget, a1: QPoint) → QPoint
mapFrom(self, a0: QWidget, a1: QPointF) → QPointF
mapFromGlobal(self, a0: QPoint) → QPoint
mapFromGlobal(self, a0: QPointF) → QPointF
mapFromParent(self, a0: QPoint) → QPoint
mapFromParent(self, a0: QPointF) → QPointF
mapTo(self, a0: QWidget, a1: QPoint) → QPoint
mapTo(self, a0: QWidget, a1: QPointF) → QPointF
mapToGlobal(self, a0: QPoint) → QPoint
mapToGlobal(self, a0: QPointF) → QPointF
mapToParent(self, a0: QPoint) → QPoint
mapToParent(self, a0: QPointF) → QPointF
mappedParams()

Return a list of the abstract params that are mapped to.

mask(self) → QRegion
maximumHeight(self) → int
maximumSize(self) → QSize
maximumWidth(self) → int
metaObject(self) → QMetaObject
metric(self, a0: QPaintDevice.PaintDeviceMetric) → int
minimumHeight(self) → int
minimumSize(self) → QSize
minimumSizeHint(self) → QSize
minimumWidth(self) → int
property model
mouseDoubleClickEvent(self, a0: QMouseEvent)
mouseGrabber() → QWidget
mouseMoveEvent(self, a0: QMouseEvent)
mousePressEvent(self, a0: QMouseEvent)
mouseReleaseEvent(self, a0: QMouseEvent)
move(self, a0: QPoint)
move(self, ax: int, ay: int) → None
moveEvent(self, a0: QMoveEvent)
moveToThread(self, thread: QThread)
nativeEvent(self, eventType: QByteArray, message: PyQt6.sip.voidptr) → Tuple[bool, PyQt6.sip.voidptr]
nativeParentWidget(self) → QWidget
nextInFocusChain(self) → QWidget
normalGeometry(self) → QRect
objectName(self) → str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

overrideWindowFlags(self, type: Qt.WindowType)
overrideWindowState(self, state: Qt.WindowState)
paintEngine(self) → QPaintEngine
paintEvent(self, a0: QPaintEvent)
paintingActive(self) → bool
palette(self) → QPalette
parent(self) → QObject
parentWidget(self) → QWidget
physicalDpiX(self) → int
physicalDpiY(self) → int
pos(self) → QPoint
previousInFocusChain(self) → QWidget
property(self, name: str) → Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

question(*args, **kwargs)

Shows a popup question message box. For parameter documentation see messagebox.QuestionMessageBox.

raise_(self)
receivers(self, signal: PYQT_SIGNAL) → int
rect(self) → QRect
releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, id: int)
removeAction(self, action: QAction)
removeEventFilter(self, a0: QObject)
render(self, target: QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren))
render(self, painter: QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren)) → None
repaint(self)
repaint(self, x: int, y: int, w: int, h: int) → None
repaint(self, a0: QRect) → None
repaint(self, a0: QRegion) → None
reportValidation(results)

Present validation messages to the user. This is an implmentation of the ValidationMixin interface and does not need to be called directly.

This method assumes that error and question methods have been defined in the subclass, as in e.g. widget_mixins.MessageBoxMixin.

Parameters

results (validation.ValidationResults) – Set of validation results generated by validate

Returns

if True, there were no validation errors and the user decided to continue despite any warnings. If False, there was at least one validation error or the user decided to abort when faced with a warning.

resetMappedParams()
resize(self, a0: QSize)
resize(self, w: int, h: int) → None
resizeEvent(self, a0: QResizeEvent)
restoreGeometry(self, geometry: QByteArray) → bool
run(blocking=False, modal=False, finished_callback=None)

Show this widget, while optionally blocking, making the widget window modal, and registering a callback for when the widget is closed again.

Parameters

  • blocking (bool) – if True, block progress in the calling method until the widget is closed again.

  • modal (bool) – if True, open this widget as window modal. Otherwise, open this widget as nonmodal.

  • finished_callback (a callable object) – an object that will be called with no arguments when this widget is closed.

runAllSlots()
runValidation(silent=False, validate_children=True, stop_on_fail=True)

Runs validation and reports the results (unless run silently).

Parameters

  • silent (bool) – run without any reporting (i.e. error messages to the user). This is useful if we want to programmatically test validity. Changes return value of this method from ValidationResults to a boolean.

  • validate_children (bool) – run validation on all child objects. See _validateChildren for documentation on what this entails.

  • stop_on_fail (bool) – stop validation when first failure is encountered

Returns

if silent is False, returns the validation results. If silent is True, returns a boolean generated by reportValidation.

Return type

ValidationResults or bool

saveGeometry(self) → QByteArray
screen(self) → QScreen
scroll(self, dx: int, dy: int)
scroll(self, dx: int, dy: int, a2: QRect) → None
sender(self) → QObject
senderSignalIndex(self) → int
setAcceptDrops(self, on: bool)
setAccessibleDescription(self, description: str)
setAccessibleName(self, name: str)
setAttribute(self, attribute: Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, enabled: bool)
setBackgroundRole(self, a0: QPalette.ColorRole)
setBaseSize(self, basew: int, baseh: int)
setBaseSize(self, s: QSize) → None
setContentsMargins(self, left: int, top: int, right: int, bottom: int)
setContentsMargins(self, margins: QMargins) → None
setContextMenuPolicy(self, policy: Qt.ContextMenuPolicy)
setCursor(self, a0: Union[QCursor, Qt.CursorShape])
setDefaults()

@overrides: af2.App

setDisabled(self, a0: bool)
setEnabled(self, a0: bool)
setFixedHeight(self, h: int)
setFixedSize(self, a0: QSize)
setFixedSize(self, w: int, h: int) → None
setFixedWidth(self, w: int)
setFocus(self)
setFocus(self, reason: Qt.FocusReason) → None
setFocusPolicy(self, policy: Qt.FocusPolicy)
setFocusProxy(self, a0: QWidget)
setFont(self, a0: QFont)
setForegroundRole(self, a0: QPalette.ColorRole)
setGeometry(self, a0: QRect)
setGeometry(self, ax: int, ay: int, aw: int, ah: int) → None
setGraphicsEffect(self, effect: QGraphicsEffect)
setHidden(self, hidden: bool)
setInputMethodHints(self, hints: Qt.InputMethodHint)
setLayout(self, a0: QLayout)
setLayoutDirection(self, direction: Qt.LayoutDirection)
setLocale(self, locale: QLocale)
setMask(self, a0: QBitmap)
setMask(self, a0: QRegion) → None
setMaximumHeight(self, maxh: int)
setMaximumSize(self, maxw: int, maxh: int)
setMaximumSize(self, s: QSize) → None
setMaximumWidth(self, maxw: int)
setMinimumHeight(self, minh: int)
setMinimumSize(self, minw: int, minh: int)
setMinimumSize(self, s: QSize) → None
setMinimumWidth(self, minw: int)
setModel(model)

Sets the model object for the mapper. Disconnects the old model, if one is set, and connects the new model. Pass in None to have no model set.

Parameters

model – the model instance or None

setModelWithoutSlots(model)

This is called when this MapperMixin is a sub-widget of a parent MapperMixin. Since the slots will all be called at the end of the parent setModel, they shouldn’t be called during the sub-widget’s setModel.

setMouseTracking(self, enable: bool)
setObjectName(self, name: str)
setPalette(self, a0: QPalette)
setParent(self, parent: QWidget)
setParent(self, parent: QWidget, f: Qt.WindowType) → None
setProperty(self, name: str, value: Any) → bool
setScreen(self, a0: QScreen)
setShortcutAutoRepeat(self, id: int, enabled: bool = True)
setShortcutEnabled(self, id: int, enabled: bool = True)
setSizeIncrement(self, w: int, h: int)
setSizeIncrement(self, s: QSize) → None
setSizePolicy(self, a0: QSizePolicy)
setSizePolicy(self, hor: QSizePolicy.Policy, ver: QSizePolicy.Policy) → None
setStatusTip(self, a0: str)
setStyle(self, a0: QStyle)
setStyleSheet(self, styleSheet: str)
setTabOrder(a0: QWidget, a1: QWidget)
setTabletTracking(self, enable: bool)
setToolTip(self, a0: str)
setToolTipDuration(self, msec: int)
setUpdatesEnabled(self, enable: bool)
setVisible(self, visible: bool)
setWhatsThis(self, a0: str)
setWidgetLayout()

Set the widget layout

setWindowFilePath(self, filePath: str)
setWindowFlag(self, a0: Qt.WindowType, on: bool = True)
setWindowFlags(self, type: Qt.WindowType)
setWindowFlagsForRun()
setWindowIcon(self, icon: QIcon)
setWindowIconText(self, a0: str)
setWindowModality(self, windowModality: Qt.WindowModality)
setWindowModified(self, a0: bool)
setWindowOpacity(self, level: float)
setWindowRole(self, a0: str)
setWindowState(self, state: Qt.WindowState)
setWindowTitle(self, a0: str)
setting_model()
sharedPainter(self) → QPainter
show()

Override the show method to clear and previous value of self.accepted

showEvent(self, a0: QShowEvent)
showFullScreen(self)
showMaximized(self)
showMessageBox(*args, **kwargs)

Shows a popup message box. For parameter documentation see messagebox.MessageBox.

showMinimized(self)
showNormal(self)
signalsBlocked(self) → bool
size(self) → QSize
sizeHint(self) → QSize
sizeIncrement(self) → QSize
sizePolicy(self) → QSizePolicy
stackUnder(self, a0: QWidget)
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) → int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
statusTip(self) → str
style(self) → QStyle
styleSheet(self) → str
tabletEvent(self, a0: QTabletEvent)
testAttribute(self, attribute: Qt.WidgetAttribute) → bool
thread(self) → QThread
timerEvent(self, a0: QTimerEvent)
toolTip(self) → str
toolTipDuration(self) → int
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) → str
underMouse(self) → bool
ungrabGesture(self, type: Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, a0: QRect) → None
update(self, a0: QRegion) → None
update(self, ax: int, ay: int, aw: int, ah: int) → None
updateGeometry(self)
updateMicroFocus(self, query: Qt.InputMethodQuery = Qt.ImQueryAll)
updatesEnabled(self) → bool
visibleRegion(self) → QRegion
warning(*args, **kwargs)

Shows a popup warning message box. For parameter documentation see messagebox.MessageBox.

whatsThis(self) → str
wheelEvent(self, a0: QWheelEvent)
width(self) → int
widthMM(self) → int
winId(self) → PyQt6.sip.voidptr
window(self) → QWidget
windowFilePath(self) → str
windowFlags(self) → Qt.WindowType
windowHandle(self) → QWindow
windowIcon(self) → QIcon
windowIconChanged

windowIconChanged(self, icon: QIcon) [signal]

windowIconText(self) → str
windowIconTextChanged

windowIconTextChanged(self, iconText: str) [signal]

windowModality(self) → Qt.WindowModality
windowOpacity(self) → float
windowRole(self) → str
windowState(self) → Qt.WindowState
windowTitle(self) → str
windowTitleChanged

windowTitleChanged(self, title: str) [signal]

windowType(self) → Qt.WindowType
x(self) → int
y(self) → int
class schrodinger.application.jaguar.gui.input_tab_widgets_pka.SmartsSelector(parent)

Bases: schrodinger.ui.qt.pop_up_widgets.PopUp, schrodinger.ui.qt.basewidgets.BaseWidget

A popup widget that allows users to specify any number of SMARTS strings to specify pka atoms as well as an atom position which specifies the atom in the SMARTS

closed
ui_module = <module 'schrodinger.application.jaguar.gui.ui.define_smarts_panel_ui' from '/scr/buildbot/savedbuilds/2024-1/NB/build-133/internal/lib/python3.8/site-packages/schrodinger/application/jaguar/gui/ui/define_smarts_panel_ui.py'>
setup()

Needs to be implemented for PopUp widgets

initSetUp()

Creates widget from ui and stores it ui_widget.

Suggested subclass use: create and initialize subwidgets, and connect signals.

addPage()

Add an additional page for specifying SMARTS

removeCurrentPage()

Remove the current page. If there was only one page before removing, add another after so there is always one page.

next()

Show next page of stacked widget

back()

Show previous page of stacked widget

updatePagination()

Enable or disable forward and back button based on current page index and number of pages and update label indicating current page

getModels()

Get the models for the Smarts Pages

Returns

A list of the models

Return type

list(SmartsPageModel)

closeEvent(self, a0: QCloseEvent)
APPLY_LEGACY_STYLESHEET = True
APPLY_PANELX_STYLESHEET = False
Box = 1
class BtnPos(value)

Bases: enum.IntEnum

An enumeration.

Left = 0
Middle = 1
Right = 2
DrawChildren = 2
DrawWindowBackground = 1
HLine = 4
IgnoreMask = 4
NoFrame = 0
class PaintDeviceMetric(value)

Bases: enum.Enum

An enumeration.

PdmWidth = 1
PdmHeight = 2
PdmWidthMM = 3
PdmHeightMM = 4
PdmNumColors = 5
PdmDepth = 6
PdmDpiX = 7
PdmDpiY = 8
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
Panel = 2
PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
Plain = 16
Raised = 32
class RenderFlag(value)

Bases: enum.Flag

An enumeration.

DrawWindowBackground = 1
DrawChildren = 2
IgnoreMask = 4
SHOW_AS_WINDOW = False
class Shadow(value)

Bases: enum.IntEnum

An enumeration.

Plain = 16
Raised = 32
Sunken = 48
Shadow_Mask = 240
class Shape(value)

Bases: enum.IntEnum

An enumeration.

NoFrame = 0
Box = 1
Panel = 2
WinPanel = 3
HLine = 4
VLine = 5
StyledPanel = 6
Shape_Mask = 15
class StdBtn(value)

Bases: enum.IntEnum

An enumeration.

Ok = 0
Cancel = 1
Reset = 2
Help = 3
class StyleMask(value)

Bases: enum.Enum

An enumeration.

Shadow_Mask = 240
Shape_Mask = 15
StyledPanel = 6
Sunken = 48
VLine = 5
WinPanel = 3
__init__(parent)
acceptDrops(self) → bool
property accepted
accessibleDescription(self) → str
accessibleName(self) → str
actionEvent(self, a0: QActionEvent)
actions(self) → List[QAction]
activateWindow(self)
addAction(self, action: QAction)
addActions(self, actions: Iterable[QAction])
adjustSize(self)
autoFillBackground(self) → bool
backgroundRole(self) → QPalette.ColorRole
baseSize(self) → QSize
blockSignals(self, b: bool) → bool
changeEvent(self, a0: QEvent)
childAt(self, p: QPoint) → QWidget
childAt(self, ax: int, ay: int) → QWidget
childEvent(self, a0: QChildEvent)
children(self) → List[QObject]
childrenRect(self) → QRect
childrenRegion(self) → QRegion
clearFocus(self)
clearMask(self)
close(self) → bool
colorCount(self) → int
connectNotify(self, signal: QMetaMethod)
contentsMargins(self) → QMargins
contentsRect(self) → QRect
contextMenuEvent(self, a0: QContextMenuEvent)
contextMenuPolicy(self) → Qt.ContextMenuPolicy
create(self, window: PyQt6.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(window: QWindow, parent: typing.Optional[QWidget] = None, flags: Qt.WindowType = Qt.WindowFlags()) → QWidget
cursor(self) → QCursor
customContextMenuRequested

customContextMenuRequested(self, pos: QPoint) [signal]

customEvent(self, a0: QEvent)
dataChanged
debug()
deleteLater(self)
depth(self) → int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, object: typing.Optional[QObject] = None) [signal]

devType(self) → int
devicePixelRatio(self) → float
devicePixelRatioF(self) → float
devicePixelRatioFScale() → float
disconnect(a0: QMetaObject.Connection) → bool
disconnect(self) → None
disconnectNotify(self, signal: QMetaMethod)
dragEnterEvent(self, a0: QDragEnterEvent)
dragLeaveEvent(self, a0: QDragLeaveEvent)
dragMoveEvent(self, a0: QDragMoveEvent)
drawFrame(self, a0: QPainter)
dropEvent(self, a0: QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → List[QByteArray]
effectiveWinId(self) → PyQt6.sip.voidptr
ensurePolished(self)
enterEvent(self, event: QEnterEvent)
error(*args, **kwargs)

Shows a popup error message box. For parameter documentation see messagebox.MessageBox.

estimateMaxHeight()

Return an estimate of the maximum allowable height of this pop up. This estimate is used to ensure that the pop up is positioned within the window. The default implementation uses the current size hint. Subclasses can reimplement this function if they can calculate a more accurate allowable height. This is typically only applicable if the pop up is likely to change size.

Returns

The maximum allowable height

Return type

int

estimateMaxWidth()

Return an estimate of the maximum allowable width of this pop up. This estimate is used to ensure that the pop up is positioned within the window. The default implementation uses the current size hint. Subclasses can reimplement this function if they can calculate a more accurate allowable width. This is typically only applicable if the pop up is likely to change size.

Returns

The maximum allowable width

Return type

int

event(self, e: QEvent) → bool
eventFilter(self, a0: QObject, a1: QEvent) → bool
find(a0: PyQt6.sip.voidptr) → QWidget
findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
focusInEvent(self, a0: QFocusEvent)
focusNextChild(self) → bool
focusNextPrevChild(self, next: bool) → bool
focusOutEvent(self, a0: QFocusEvent)
focusPolicy(self) → Qt.FocusPolicy
focusPreviousChild(self) → bool
focusProxy(self) → QWidget
focusWidget(self) → QWidget
font(self) → QFont
fontInfo(self) → QFontInfo
fontMetrics(self) → QFontMetrics
foregroundRole(self) → QPalette.ColorRole
forgetMessageBoxResponse(key)

Forgets any previously saved response that was stored via a save_response_key.

Parameters

key – the key for the response to forget

frameGeometry(self) → QRect
frameRect(self) → QRect
frameShadow(self) → QFrame.Shadow
frameShape(self) → QFrame.Shape
frameSize(self) → QSize
frameStyle(self) → int
frameWidth(self) → int
geometry(self) → QRect
grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) → QPixmap
grabGesture(self, type: Qt.GestureType, flags: Qt.GestureFlag = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, a0: Union[QCursor, Qt.CursorShape]) → None
grabShortcut(self, key: Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) → int
graphicsEffect(self) → QGraphicsEffect
graphicsProxyWidget(self) → QGraphicsProxyWidget
hasFocus(self) → bool
hasHeightForWidth(self) → bool
hasMouseTracking(self) → bool
hasTabletTracking(self) → bool
height(self) → int
heightForWidth(self, a0: int) → int
heightMM(self) → int
hide(self)
hideEvent(event)

Emit a signal every time this pop up is hidden.

info(*args, **kwargs)

Shows a popup information message box. For parameter documentation see messagebox.MessageBox.

inherits(self, classname: str) → bool
initFinalize()

Suggested subclass use: perform any remaining initialization.

initLayOut()

Create a vertical layout for the widget (widget_layout) and populate it with two vertical sub-layouts: main_layout and bottom_layout.

If the user has specified the ui data member, insert the resultant ui_widget into main_layout.

If the widget already has a layout defined, this method will produce a warning (but not a traceback). main_layout and bottom_layout will be inserted into the existing widget layout, which will not be the same as widget_layout. It is therefore recommended that this mixin is used only with widgets that do not already have a layout.

Suggested subclass use: create, initialize, and populate layouts.

initPainter(self, painter: QPainter)
initSetDefaults()

Set widget to its default state. If the widget uses a model/mapper, it’s preferable to reset the widget state by resetting the model.

initSetOptions()

Suggested subclass use: set instance variables, excluding layouts and subwidgets. Also use here to (optionally) apply the legacy stylesheet spacing settings (PANEL-19101).

initStyleOption(self, option: QStyleOptionFrame)
inputMethodEvent(self, a0: QInputMethodEvent)
inputMethodHints(self) → Qt.InputMethodHint
inputMethodQuery(self, a0: Qt.InputMethodQuery) → Any
insertAction(self, before: QAction, action: QAction)
insertActions(self, before: QAction, actions: Iterable[QAction])
installEventFilter(self, a0: QObject)
installPopUpEventFilter(event_filter)

Install the provided event filter on all widgets within this pop up that can receive focus.

Note

This function only installs the event filter on immediate children of this widget. As a result, keyboard events on grandchildren (or later descendant) widgets will not be handled properly. If this causes issues, the implementation will have to be modified.

Parameters

event_filter (_BasisSelectorPopUpEventFilter) – The event filter to install

isActiveWindow(self) → bool
isAncestorOf(self, child: QWidget) → bool
isEnabled(self) → bool
isEnabledTo(self, a0: QWidget) → bool
isFullScreen(self) → bool
isHidden(self) → bool
isLeftToRight(self) → bool
isMaximized(self) → bool
isMinimized(self) → bool
isModal(self) → bool
isRightToLeft(self) → bool
isSignalConnected(self, signal: QMetaMethod) → bool
isVisible(self) → bool
isVisibleTo(self, a0: QWidget) → bool
isWidgetType(self) → bool
isWindow(self) → bool
isWindowModified(self) → bool
isWindowType(self) → bool
keyPressEvent(self, a0: QKeyEvent)
keyReleaseEvent(self, a0: QKeyEvent)
keyboardGrabber() → QWidget
killTimer(self, id: int)
layout(self) → QLayout
layoutDirection(self) → Qt.LayoutDirection
leaveEvent(self, a0: QEvent)
lineEditUpdated(text)

Update this pop up in response to the user changing the line edit text. Note that, by default, this widget will not be able to send signals during execution of this method. This prevents an infinite loop of PopUp.lineEditUpdated and LineEditWithPopUp.popUpUpdated. To modify this behavior, subclass LineEditWithPopUp and reimplement LineEditWithPopUp.popUpUpdated.

Parameters

text (str) – The current text of the line edit

lineWidth(self) → int
locale(self) → QLocale
logicalDpiX(self) → int
logicalDpiY(self) → int
lower(self)
mapFrom(self, a0: QWidget, a1: QPoint) → QPoint
mapFrom(self, a0: QWidget, a1: QPointF) → QPointF
mapFromGlobal(self, a0: QPoint) → QPoint
mapFromGlobal(self, a0: QPointF) → QPointF
mapFromParent(self, a0: QPoint) → QPoint
mapFromParent(self, a0: QPointF) → QPointF
mapTo(self, a0: QWidget, a1: QPoint) → QPoint
mapTo(self, a0: QWidget, a1: QPointF) → QPointF
mapToGlobal(self, a0: QPoint) → QPoint
mapToGlobal(self, a0: QPointF) → QPointF
mapToParent(self, a0: QPoint) → QPoint
mapToParent(self, a0: QPointF) → QPointF
mask(self) → QRegion
maximumHeight(self) → int
maximumSize(self) → QSize
maximumWidth(self) → int
metaObject(self) → QMetaObject
metric(self, a0: QPaintDevice.PaintDeviceMetric) → int
midLineWidth(self) → int
minimumHeight(self) → int
minimumSize(self) → QSize
minimumSizeHint(self) → QSize
minimumWidth(self) → int
mouseDoubleClickEvent(self, a0: QMouseEvent)
mouseGrabber() → QWidget
mouseMoveEvent(self, a0: QMouseEvent)
mousePressEvent(self, a0: QMouseEvent)
mouseReleaseEvent(self, a0: QMouseEvent)
move(self, a0: QPoint)
move(self, ax: int, ay: int) → None
moveEvent(self, a0: QMoveEvent)
moveToThread(self, thread: QThread)
nativeEvent(self, eventType: QByteArray, message: PyQt6.sip.voidptr) → Tuple[bool, PyQt6.sip.voidptr]
nativeParentWidget(self) → QWidget
nextInFocusChain(self) → QWidget
normalGeometry(self) → QRect
objectName(self) → str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

overrideWindowFlags(self, type: Qt.WindowType)
overrideWindowState(self, state: Qt.WindowState)
paintEngine(self) → QPaintEngine
paintEvent(self, a0: QPaintEvent)
paintingActive(self) → bool
palette(self) → QPalette
parent(self) → QObject
parentWidget(self) → QWidget
physicalDpiX(self) → int
physicalDpiY(self) → int
popUpResized
pos(self) → QPoint
previousInFocusChain(self) → QWidget
property(self, name: str) → Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

question(*args, **kwargs)

Shows a popup question message box. For parameter documentation see messagebox.QuestionMessageBox.

raise_(self)
receivers(self, signal: PYQT_SIGNAL) → int
rect(self) → QRect
releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, id: int)
removeAction(self, action: QAction)
removeEventFilter(self, a0: QObject)
render(self, target: QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren))
render(self, painter: QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren)) → None
repaint(self)
repaint(self, x: int, y: int, w: int, h: int) → None
repaint(self, a0: QRect) → None
repaint(self, a0: QRegion) → None
reportValidation(results)

Present validation messages to the user. This is an implmentation of the ValidationMixin interface and does not need to be called directly.

This method assumes that error and question methods have been defined in the subclass, as in e.g. widget_mixins.MessageBoxMixin.

Parameters

results (validation.ValidationResults) – Set of validation results generated by validate

Returns

if True, there were no validation errors and the user decided to continue despite any warnings. If False, there was at least one validation error or the user decided to abort when faced with a warning.

resize(self, a0: QSize)
resize(self, w: int, h: int) → None
resizeEvent(self, a0: QResizeEvent)
restoreGeometry(self, geometry: QByteArray) → bool
run(blocking=False, modal=False, finished_callback=None)

Show this widget, while optionally blocking, making the widget window modal, and registering a callback for when the widget is closed again.

Parameters

  • blocking (bool) – if True, block progress in the calling method until the widget is closed again.

  • modal (bool) – if True, open this widget as window modal. Otherwise, open this widget as nonmodal.

  • finished_callback (a callable object) – an object that will be called with no arguments when this widget is closed.

runValidation(silent=False, validate_children=True, stop_on_fail=True)

Runs validation and reports the results (unless run silently).

Parameters

  • silent (bool) – run without any reporting (i.e. error messages to the user). This is useful if we want to programmatically test validity. Changes return value of this method from ValidationResults to a boolean.

  • validate_children (bool) – run validation on all child objects. See _validateChildren for documentation on what this entails.

  • stop_on_fail (bool) – stop validation when first failure is encountered

Returns

if silent is False, returns the validation results. If silent is True, returns a boolean generated by reportValidation.

Return type

ValidationResults or bool

saveGeometry(self) → QByteArray
screen(self) → QScreen
scroll(self, dx: int, dy: int)
scroll(self, dx: int, dy: int, a2: QRect) → None
sender(self) → QObject
senderSignalIndex(self) → int
setAcceptDrops(self, on: bool)
setAccessibleDescription(self, description: str)
setAccessibleName(self, name: str)
setAttribute(self, attribute: Qt.WidgetAttribute, on: bool = True)
setAutoFillBackground(self, enabled: bool)
setBackgroundRole(self, a0: QPalette.ColorRole)
setBaseSize(self, basew: int, baseh: int)
setBaseSize(self, s: QSize) → None
setContentsMargins(self, left: int, top: int, right: int, bottom: int)
setContentsMargins(self, margins: QMargins) → None
setContextMenuPolicy(self, policy: Qt.ContextMenuPolicy)
setCursor(self, a0: Union[QCursor, Qt.CursorShape])
setDisabled(self, a0: bool)
setEnabled(self, a0: bool)
setFixedHeight(self, h: int)
setFixedSize(self, a0: QSize)
setFixedSize(self, w: int, h: int) → None
setFixedWidth(self, w: int)
setFocus(self)
setFocus(self, reason: Qt.FocusReason) → None
setFocusPolicy(self, policy: Qt.FocusPolicy)
setFocusProxy(self, a0: QWidget)
setFont(self, a0: QFont)
setForegroundRole(self, a0: QPalette.ColorRole)
setFrameRect(self, a0: QRect)
setFrameShadow(self, a0: QFrame.Shadow)
setFrameShape(self, a0: QFrame.Shape)
setFrameStyle(self, a0: int)
setGeometry(self, a0: QRect)
setGeometry(self, ax: int, ay: int, aw: int, ah: int) → None
setGraphicsEffect(self, effect: QGraphicsEffect)
setHidden(self, hidden: bool)
setInputMethodHints(self, hints: Qt.InputMethodHint)
setLayout(self, a0: QLayout)
setLayoutDirection(self, direction: Qt.LayoutDirection)
setLineWidth(self, a0: int)
setLocale(self, locale: QLocale)
setMask(self, a0: QBitmap)
setMask(self, a0: QRegion) → None
setMaximumHeight(self, maxh: int)
setMaximumSize(self, maxw: int, maxh: int)
setMaximumSize(self, s: QSize) → None
setMaximumWidth(self, maxw: int)
setMidLineWidth(self, a0: int)
setMinimumHeight(self, minh: int)
setMinimumSize(self, minw: int, minh: int)
setMinimumSize(self, s: QSize) → None
setMinimumWidth(self, minw: int)
setMouseTracking(self, enable: bool)
setObjectName(self, name: str)
setPalette(self, a0: QPalette)
setParent(self, parent: QWidget)
setParent(self, parent: QWidget, f: Qt.WindowType) → None
setProperty(self, name: str, value: Any) → bool
setScreen(self, a0: QScreen)
setShortcutAutoRepeat(self, id: int, enabled: bool = True)
setShortcutEnabled(self, id: int, enabled: bool = True)
setSizeIncrement(self, w: int, h: int)
setSizeIncrement(self, s: QSize) → None
setSizePolicy(self, a0: QSizePolicy)
setSizePolicy(self, hor: QSizePolicy.Policy, ver: QSizePolicy.Policy) → None
setStatusTip(self, a0: str)
setStyle(self, a0: QStyle)
setStyleSheet(self, styleSheet: str)
setTabOrder(a0: QWidget, a1: QWidget)
setTabletTracking(self, enable: bool)
setToolTip(self, a0: str)
setToolTipDuration(self, msec: int)
setUpdatesEnabled(self, enable: bool)
setVisible(self, visible: bool)
setWhatsThis(self, a0: str)
setWidgetLayout()

Set the widget layout

setWindowFilePath(self, filePath: str)
setWindowFlag(self, a0: Qt.WindowType, on: bool = True)
setWindowFlags(self, type: Qt.WindowType)
setWindowFlagsForRun()
setWindowIcon(self, icon: QIcon)
setWindowIconText(self, a0: str)
setWindowModality(self, windowModality: Qt.WindowModality)
setWindowModified(self, a0: bool)
setWindowOpacity(self, level: float)
setWindowRole(self, a0: str)
setWindowState(self, state: Qt.WindowState)
setWindowTitle(self, a0: str)
sharedPainter(self) → QPainter
show(self)
showEvent(event)

Emit a signal every time this pop up is shown.

showFullScreen(self)
showMaximized(self)
showMessageBox(*args, **kwargs)

Shows a popup message box. For parameter documentation see messagebox.MessageBox.

showMinimized(self)
showNormal(self)
signalsBlocked(self) → bool
size(self) → QSize
sizeHint(self) → QSize
sizeIncrement(self) → QSize
sizePolicy(self) → QSizePolicy
stackUnder(self, a0: QWidget)
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) → int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
statusTip(self) → str
style(self) → QStyle
styleSheet(self) → str
subWidgetHasFocus()

Return True if any widget within the pop up has focus. False otherwise.

Note

Note that combo boxes have various list view and frame children that can receive focus (and which of these widgets can receive focus varies by OS). As a result, we check the full ancestry of the focus widget here rather than just checking it’s parent. Also note that we can’t use Qt’s isAncestorOf() function to check ancestry, since combo box drop downs are considered to be their own window and isAncestorOf() requires ancestors to be part of the same window.

tabletEvent(self, a0: QTabletEvent)
testAttribute(self, attribute: Qt.WidgetAttribute) → bool
thread(self) → QThread
timerEvent(self, a0: QTimerEvent)
toolTip(self) → str
toolTipDuration(self) → int
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) → str
underMouse(self) → bool
ungrabGesture(self, type: Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, a0: QRect) → None
update(self, a0: QRegion) → None
update(self, ax: int, ay: int, aw: int, ah: int) → None
updateGeometry(self)
updateMicroFocus(self, query: Qt.InputMethodQuery = Qt.ImQueryAll)
updatesEnabled(self) → bool
visibilityChanged
visibleRegion(self) → QRegion
warning(*args, **kwargs)

Shows a popup warning message box. For parameter documentation see messagebox.MessageBox.

whatsThis(self) → str
wheelEvent(self, a0: QWheelEvent)
width(self) → int
widthMM(self) → int
winId(self) → PyQt6.sip.voidptr
window(self) → QWidget
windowFilePath(self) → str
windowFlags(self) → Qt.WindowType
windowHandle(self) → QWindow
windowIcon(self) → QIcon
windowIconChanged

windowIconChanged(self, icon: QIcon) [signal]

windowIconText(self) → str
windowIconTextChanged

windowIconTextChanged(self, iconText: str) [signal]

windowModality(self) → Qt.WindowModality
windowOpacity(self) → float
windowRole(self) → str
windowState(self) → Qt.WindowState
windowTitle(self) → str
windowTitleChanged

windowTitleChanged(self, title: str) [signal]

windowType(self) → Qt.WindowType
x(self) → int
y(self) → int
class schrodinger.application.jaguar.gui.input_tab_widgets_pka.SmartsSelectorButton(parent)

Bases: schrodinger.ui.qt.pop_up_widgets.ToolButtonWithPopUp

A tool button that opens the Smarts Selector when pressed

__init__(parent)
Parameters

parent (PyQt5.QtWidgets.QWidget) – The Qt parent widget

getModels()

Get the list of models for each SMARTS page

Returns

The list of moels for each SMARTS page

Return type

list(SmartsPageModel)

showSmartsSelector()

Show the popup. This gets called by the input tab to manually show the popup

ALIGN_AUTO = 4
ALIGN_BOTTOM = 1
ALIGN_LEFT = 3
ALIGN_RIGHT = 2
ALIGN_TOP = 0
DelayedPopup = 0
DrawChildren = 2
DrawWindowBackground = 1
IgnoreMask = 4
InstantPopup = 2
MenuButtonPopup = 1
class PaintDeviceMetric(value)

Bases: enum.Enum

An enumeration.

PdmWidth = 1
PdmHeight = 2
PdmWidthMM = 3
PdmHeightMM = 4
PdmNumColors = 5
PdmDepth = 6
PdmDpiX = 7
PdmDpiY = 8
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDepth = 6
PdmDevicePixelRatio = 11
PdmDevicePixelRatioScaled = 12
PdmDpiX = 7
PdmDpiY = 8
PdmHeight = 2
PdmHeightMM = 4
PdmNumColors = 5
PdmPhysicalDpiX = 9
PdmPhysicalDpiY = 10
PdmWidth = 1
PdmWidthMM = 3
class RenderFlag(value)

Bases: enum.Flag

An enumeration.

DrawWindowBackground = 1
DrawChildren = 2
IgnoreMask = 4
class ToolButtonPopupMode(value)

Bases: enum.Enum

An enumeration.

DelayedPopup = 0
MenuButtonPopup = 1
InstantPopup = 2
acceptDrops(self) → bool
accessibleDescription(self) → str
accessibleName(self) → str
actionEvent(self, a0: QActionEvent)
actions(self) → List[QAction]
activateWindow(self)
addAction(self, action: QAction)
addActions(self, actions: Iterable[QAction])
adjustSize(self)
animateClick(self)
arrowType(self) → Qt.ArrowType
autoExclusive(self) → bool
autoFillBackground(self) → bool
autoRaise(self) → bool
autoRepeat(self) → bool
autoRepeatDelay(self) → int
autoRepeatInterval(self) → int
backgroundRole(self) → QPalette.ColorRole
baseSize(self) → QSize
blockSignals(self, b: bool) → bool
changeEvent(self, a0: QEvent)
checkStateSet(self)
childAt(self, p: QPoint) → QWidget
childAt(self, ax: int, ay: int) → QWidget
childEvent(self, a0: QChildEvent)
children(self) → List[QObject]
childrenRect(self) → QRect
childrenRegion(self) → QRegion
clearFocus(self)
clearMask(self)
click(self)
clicked

clicked(self, checked: bool = False) [signal]

close(self) → bool
closeEvent(self, a0: QCloseEvent)
colorCount(self) → int
connectNotify(self, signal: QMetaMethod)
contentsMargins(self) → QMargins
contentsRect(self) → QRect
contextMenuEvent(self, a0: QContextMenuEvent)
contextMenuPolicy(self) → Qt.ContextMenuPolicy
create(self, window: PyQt6.sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)
createWindowContainer(window: QWindow, parent: typing.Optional[QWidget] = None, flags: Qt.WindowType = Qt.WindowFlags()) → QWidget
cursor(self) → QCursor
customContextMenuRequested

customContextMenuRequested(self, pos: QPoint) [signal]

customEvent(self, a0: QEvent)
defaultAction(self) → QAction
deleteLater(self)
depth(self) → int
destroy(self, destroyWindow: bool = True, destroySubWindows: bool = True)
destroyed

destroyed(self, object: typing.Optional[QObject] = None) [signal]

devType(self) → int
devicePixelRatio(self) → float
devicePixelRatioF(self) → float
devicePixelRatioFScale() → float
disconnect(a0: QMetaObject.Connection) → bool
disconnect(self) → None
disconnectNotify(self, signal: QMetaMethod)
dragEnterEvent(self, a0: QDragEnterEvent)
dragLeaveEvent(self, a0: QDragLeaveEvent)
dragMoveEvent(self, a0: QDragMoveEvent)
dropEvent(self, a0: QDropEvent)
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → List[QByteArray]
effectiveWinId(self) → PyQt6.sip.voidptr
ensurePolished(self)
enterEvent(self, a0: QEnterEvent)
event(self, e: QEvent) → bool
eventFilter(self, a0: QObject, a1: QEvent) → bool
find(a0: PyQt6.sip.voidptr) → QWidget
findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
focusInEvent(self, e: QFocusEvent)
focusNextChild(self) → bool
focusNextPrevChild(self, next: bool) → bool
focusOutEvent(self, e: QFocusEvent)
focusPolicy(self) → Qt.FocusPolicy
focusPreviousChild(self) → bool
focusProxy(self) → QWidget
focusWidget(self) → QWidget
font(self) → QFont
fontInfo(self) → QFontInfo
fontMetrics(self) → QFontMetrics
foregroundRole(self) → QPalette.ColorRole
frameGeometry(self) → QRect
frameSize(self) → QSize
geometry(self) → QRect
grab(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(- 1, - 1))) → QPixmap
grabGesture(self, type: Qt.GestureType, flags: Qt.GestureFlag = Qt.GestureFlags())
grabKeyboard(self)
grabMouse(self)
grabMouse(self, a0: Union[QCursor, Qt.CursorShape]) → None
grabShortcut(self, key: Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) → int
graphicsEffect(self) → QGraphicsEffect
graphicsProxyWidget(self) → QGraphicsProxyWidget
group(self) → QButtonGroup
hasFocus(self) → bool
hasHeightForWidth(self) → bool
hasMouseTracking(self) → bool
hasTabletTracking(self) → bool
height(self) → int
heightForWidth(self, a0: int) → int
heightMM(self) → int
hide(self)
hideEvent(self, a0: QHideEvent)
hitButton(self, pos: QPoint) → bool
icon(self) → QIcon
iconSize(self) → QSize
inherits(self, classname: str) → bool
initPainter(self, painter: QPainter)
initStyleOption(self, option: QStyleOptionToolButton)
inputMethodEvent(self, a0: QInputMethodEvent)
inputMethodHints(self) → Qt.InputMethodHint
inputMethodQuery(self, a0: Qt.InputMethodQuery) → Any
insertAction(self, before: QAction, action: QAction)
insertActions(self, before: QAction, actions: Iterable[QAction])
installEventFilter(self, a0: QObject)
isActiveWindow(self) → bool
isAncestorOf(self, child: QWidget) → bool
isCheckable(self) → bool
isChecked(self) → bool
isDown(self) → bool
isEnabled(self) → bool
isEnabledTo(self, a0: QWidget) → bool
isFullScreen(self) → bool
isHidden(self) → bool
isLeftToRight(self) → bool
isMaximized(self) → bool
isMinimized(self) → bool
isModal(self) → bool
isRightToLeft(self) → bool
isSignalConnected(self, signal: QMetaMethod) → bool
isVisible(self) → bool
isVisibleTo(self, a0: QWidget) → bool
isWidgetType(self) → bool
isWindow(self) → bool
isWindowModified(self) → bool
isWindowType(self) → bool
keyPressEvent(self, e: QKeyEvent)
keyReleaseEvent(self, e: QKeyEvent)
keyboardGrabber() → QWidget
killTimer(self, id: int)
layout(self) → QLayout
layoutDirection(self) → Qt.LayoutDirection
leaveEvent(self, a0: QEvent)
locale(self) → QLocale
logicalDpiX(self) → int
logicalDpiY(self) → int
lower(self)
mapFrom(self, a0: QWidget, a1: QPoint) → QPoint
mapFrom(self, a0: QWidget, a1: QPointF) → QPointF
mapFromGlobal(self, a0: QPoint) → QPoint
mapFromGlobal(self, a0: QPointF) → QPointF
mapFromParent(self, a0: QPoint) → QPoint
mapFromParent(self, a0: QPointF) → QPointF
mapTo(self, a0: QWidget, a1: QPoint) → QPoint
mapTo(self, a0: QWidget, a1: QPointF) → QPointF
mapToGlobal(self, a0: QPoint) → QPoint
mapToGlobal(self, a0: QPointF) → QPointF
mapToParent(self, a0: QPoint) → QPoint
mapToParent(self, a0: QPointF) → QPointF
mask(self) → QRegion
maximumHeight(self) → int
maximumSize(self) → QSize
maximumWidth(self) → int
menu(self) → QMenu
metaObject(self) → QMetaObject
metric(self, a0: QPaintDevice.PaintDeviceMetric) → int
minimumHeight(self) → int
minimumSize(self) → QSize
minimumSizeHint(self) → QSize
minimumWidth(self) → int
mouseDoubleClickEvent(self, a0: QMouseEvent)
mouseGrabber() → QWidget
mouseMoveEvent(self, e: QMouseEvent)
mousePressEvent(self, a0: QMouseEvent)
mouseReleaseEvent(self, a0: QMouseEvent)
move(self, a0: QPoint)
move(self, ax: int, ay: int) → None
moveEvent(event)

Update the pop up position and size when the widget is moved

moveToThread(self, thread: QThread)
nativeEvent(self, eventType: QByteArray, message: PyQt6.sip.voidptr) → Tuple[bool, PyQt6.sip.voidptr]
nativeParentWidget(self) → QWidget
nextCheckState(self)
nextInFocusChain(self) → QWidget
normalGeometry(self) → QRect
objectName(self) → str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

onClicked()

If the button is clicked, toggle the check state of the button, which should toggle the visibility of the pop up.

overrideWindowFlags(self, type: Qt.WindowType)
overrideWindowState(self, state: Qt.WindowState)
paintEngine(self) → QPaintEngine
paintEvent(self, a0: QPaintEvent)
paintingActive(self) → bool
palette(self) → QPalette
parent(self) → QObject
parentWidget(self) → QWidget
physicalDpiX(self) → int
physicalDpiY(self) → int
popUpClosing
popUpUpdated(text)

Whenever the pop up emits the dataChanged signal, update the widget. This function should be implemented in subclasses if required.

Parameters

text (str) – The text emitted with the dataChanged signal

property pop_up_visible
Returns

whether the pop up frame is visible to its parent

Return type

bool

popupMode(self) → QToolButton.ToolButtonPopupMode
pos(self) → QPoint
pressed

pressed(self) [signal]

previousInFocusChain(self) → QWidget
property(self, name: str) → Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

raise_(self)
receivers(self, signal: PYQT_SIGNAL) → int
rect(self) → QRect
releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, id: int)
released

released(self) [signal]

removeAction(self, action: QAction)
removeEventFilter(self, a0: QObject)
render(self, target: QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren))
render(self, painter: QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: QWidget.RenderFlag = QWidget.RenderFlags(QWidget.DrawWindowBackground | QWidget.DrawChildren)) → None
repaint(self)
repaint(self, x: int, y: int, w: int, h: int) → None
repaint(self, a0: QRect) → None
repaint(self, a0: QRegion) → None
resize(self, a0: QSize)
resize(self, w: int, h: int) → None
resizeEvent(event)

Update the pop up position and size when the widget is resized

restoreGeometry(self, geometry: QByteArray) → bool
saveGeometry(self) → QByteArray
screen(self) → QScreen
scroll(self, dx: int, dy: int)
scroll(self, dx: int, dy: int, a2: QRect) → None
sender(self) → QObject
senderSignalIndex(self) → int
setAcceptDrops(self, on: bool)
setAccessibleDescription(self, description: str)
setAccessibleName(self, name: str)
setArrowType(self, type: Qt.ArrowType)
setAttribute(self, attribute: Qt.WidgetAttribute, on: bool = True)
setAutoExclusive(self, a0: bool)
setAutoFillBackground(self, enabled: bool)
setAutoRaise(self, enable: bool)
setAutoRepeat(self, a0: bool)
setAutoRepeatDelay(self, a0: int)
setAutoRepeatInterval(self, a0: int)
setBackgroundRole(self, a0: QPalette.ColorRole)
setBaseSize(self, basew: int, baseh: int)
setBaseSize(self, s: QSize) → None
setCheckable(self, a0: bool)
setChecked(checked)

Set the button check state, and also alter the pop up visibility. Note that the button should be checked if and only if the pop up is visible, and that changing the visibility of the pop up (e.g. by clicking the button) will also change the check state. :param checked: whether the button should be checked :type checked: bool

setContentsMargins(self, left: int, top: int, right: int, bottom: int)
setContentsMargins(self, margins: QMargins) → None
setContextMenuPolicy(self, policy: Qt.ContextMenuPolicy)
setCursor(self, a0: Union[QCursor, Qt.CursorShape])
setDefaultAction(self, a0: QAction)
setDisabled(self, a0: bool)
setDown(self, a0: bool)
setEnabled(self, a0: bool)
setFixedHeight(self, h: int)
setFixedSize(self, a0: QSize)
setFixedSize(self, w: int, h: int) → None
setFixedWidth(self, w: int)
setFocus(self)
setFocus(self, reason: Qt.FocusReason) → None
setFocusPolicy(self, policy: Qt.FocusPolicy)
setFocusProxy(self, a0: QWidget)
setFont(self, a0: QFont)
setForegroundRole(self, a0: QPalette.ColorRole)
setGeometry(self, a0: QRect)
setGeometry(self, ax: int, ay: int, aw: int, ah: int) → None
setGraphicsEffect(self, effect: QGraphicsEffect)
setHidden(self, hidden: bool)
setIcon(self, icon: QIcon)
setIconSize(self, size: QSize)
setInputMethodHints(self, hints: Qt.InputMethodHint)
setLayout(self, a0: QLayout)
setLayoutDirection(self, direction: Qt.LayoutDirection)
setLocale(self, locale: QLocale)
setMask(self, a0: QBitmap)
setMask(self, a0: QRegion) → None
setMaximumHeight(self, maxh: int)
setMaximumSize(self, maxw: int, maxh: int)
setMaximumSize(self, s: QSize) → None
setMaximumWidth(self, maxw: int)
setMenu(self, menu: QMenu)
setMinimumHeight(self, minh: int)
setMinimumSize(self, minw: int, minh: int)
setMinimumSize(self, s: QSize) → None
setMinimumWidth(self, minw: int)
setMouseTracking(self, enable: bool)
setObjectName(self, name: str)
setPalette(self, a0: QPalette)
setParent(self, parent: QWidget)
setParent(self, parent: QWidget, f: Qt.WindowType) → None
setPopUp(pop_up)

Set the pop up widget to the specified pop up widget instance.

setPopUpClass(pop_up_class)

If a pop up class was not specified via the constructor, use this method to set it after the fact. Useful for placing widgets into *.ui files.

setPopupHalign(popup_halign)

Specify whether the pop up should have its right edge aligned with the right edge of the widget (ALIGN_RIGHT), have its left edge aligned with the left edge of the widget (ALIGN_LEFT), or have it’s horizontal alignment determined automatically (ALIGN_AUTO). Note that this setting is moot if the widget is wider than the pop up’s size hint, as the pop up will be extended to the same width as the widget.

Parameters

popup_halign (int) – The desired horizontal alignment of the pop up. Must be one of ALIGN_RIGHT, ALIGN_LEFT, or ALIGN_AUTO.

setPopupMode(self, mode: QToolButton.ToolButtonPopupMode)
setPopupValign(popup_valign)

Specify whether the pop up should appear above (ALIGN_TOP), below (ALIGN_BOTTOM) the widget, or have it’s vertical alignment determined automatically (ALIGN_AUTO).

Parameters

popup_valign (int) – The desired vertical alignment of the pop up. Must be either ALIGN_TOP, ALIGN_BOTTOM, or ALIGN_AUTO.

setProperty(self, name: str, value: Any) → bool
setScreen(self, a0: QScreen)
setShortcut(self, key: Union[QKeySequence, QKeySequence.StandardKey, str, int])
setShortcutAutoRepeat(self, id: int, enabled: bool = True)
setShortcutEnabled(self, id: int, enabled: bool = True)
setSizeIncrement(self, w: int, h: int)
setSizeIncrement(self, s: QSize) → None
setSizePolicy(self, a0: QSizePolicy)
setSizePolicy(self, hor: QSizePolicy.Policy, ver: QSizePolicy.Policy) → None
setStatusTip(self, a0: str)
setStyle(self, a0: QStyle)
setStyleSheet(self, styleSheet: str)
setTabOrder(a0: QWidget, a1: QWidget)
setTabletTracking(self, enable: bool)
setText(self, text: str)
setToolButtonStyle(self, style: Qt.ToolButtonStyle)
setToolTip(self, a0: str)
setToolTipDuration(self, msec: int)
setUpdatesEnabled(self, enable: bool)
setVisible(self, visible: bool)
setWhatsThis(self, a0: str)
setWindowFilePath(self, filePath: str)
setWindowFlag(self, a0: Qt.WindowType, on: bool = True)
setWindowFlags(self, type: Qt.WindowType)
setWindowIcon(self, icon: QIcon)
setWindowIconText(self, a0: str)
setWindowModality(self, windowModality: Qt.WindowModality)
setWindowModified(self, a0: bool)
setWindowOpacity(self, level: float)
setWindowRole(self, a0: str)
setWindowState(self, state: Qt.WindowState)
setWindowTitle(self, a0: str)
sharedPainter(self) → QPainter
shortcut(self) → QKeySequence
show(self)
showEvent(self, a0: QShowEvent)
showFullScreen(self)
showMaximized(self)
showMenu(self)
showMinimized(self)
showNormal(self)
signalsBlocked(self) → bool
size(self) → QSize
sizeHint(self) → QSize
sizeIncrement(self) → QSize
sizePolicy(self) → QSizePolicy
stackUnder(self, a0: QWidget)
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) → int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
statusTip(self) → str
style(self) → QStyle
styleSheet(self) → str
tabletEvent(self, a0: QTabletEvent)
testAttribute(self, attribute: Qt.WidgetAttribute) → bool
text(self) → str
thread(self) → QThread
timerEvent(self, a0: QTimerEvent)
toggle(self)
toggled

toggled(self, checked: bool) [signal]

toolButtonStyle(self) → Qt.ToolButtonStyle
toolTip(self) → str
toolTipDuration(self) → int
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) → str
triggered

triggered(self, a0: QAction) [signal]

underMouse(self) → bool
ungrabGesture(self, type: Qt.GestureType)
unsetCursor(self)
unsetLayoutDirection(self)
unsetLocale(self)
update(self)
update(self, a0: QRect) → None
update(self, a0: QRegion) → None
update(self, ax: int, ay: int, aw: int, ah: int) → None
updateGeometry(self)
updateMicroFocus(self, query: Qt.InputMethodQuery = Qt.ImQueryAll)
updatesEnabled(self) → bool
visibleRegion(self) → QRegion
whatsThis(self) → str
wheelEvent(self, a0: QWheelEvent)
width(self) → int
widthMM(self) → int
winId(self) → PyQt6.sip.voidptr
window(self) → QWidget
windowFilePath(self) → str
windowFlags(self) → Qt.WindowType
windowHandle(self) → QWindow
windowIcon(self) → QIcon
windowIconChanged

windowIconChanged(self, icon: QIcon) [signal]

windowIconText(self) → str
windowIconTextChanged

windowIconTextChanged(self, iconText: str) [signal]

windowModality(self) → Qt.WindowModality
windowOpacity(self) → float
windowRole(self) → str
windowState(self) → Qt.WindowState
windowTitle(self) → str
windowTitleChanged

windowTitleChanged(self, title: str) [signal]

windowType(self) → Qt.WindowType
x(self) → int
y(self) → int
class schrodinger.application.jaguar.gui.input_tab_widgets_pka.AtomSelectionDelegate(parent)

Bases: schrodinger.application.jaguar.gui.input_tab_widgets.CommitMultipleDelegate, schrodinger.ui.qt.delegates.DefaultMessageDelegate

A delegate for selecting a pKa atom. The atom name can either be typed into the line edit or selected from the workspace. A tool tip containing instructions will appear when the editor is first open and any time the user hovers their mouse over the editor. If the user clicks on an atom from the wrong structure, the atom will be ignored and a tool tip warning will appear. Clicking on an atom does not close the editor so that the user can immediately pick a different atom if desired. Valid atoms will be immediately added to the model upon clicking.

Variables

set_pka_marker (PyQt5.QtCore.pyqtSignal) –

A signal emitted when a new pKa atom should be marked in the workspace. Emitted with two arguments:

MAESTRO_BANNER_REMOVE_H = 'Pick protons to be removed'
MAESTRO_BANNER_ADD_H = 'Pick atoms to add a proton to'
TOOL_TIP_INSTRUCTIONS = 'Click an atom in the workspace to\nset it as the pKa atom or type the\natom name here.'
TOOL_TIP_WRONG_EID = 'The atom you selected is not\npart of this structure.'
set_pka_marker
__init__(parent)
createEditor(self, parent: QWidget, option: QStyleOptionViewItem, index: QModelIndex) → QWidget
pickingMessage(index)

Get the message to display in the WS banner when picking

Parameters

index (QtCore.QModelIndex) – the index for the active table cell

Return type

str or None

Returns

The message to display, or None if index is not from a picking column

setEditorData(self, editor: QWidget, index: QModelIndex)
setModelData(editor, model, index)

Set the model data at the appropriate index according to the atoms currently present in the editor. Gets called every time a valid atom is clicked as well as when the delegate is closed (i.e. can only delete atoms upon closing the delegate).

An editor may only add/remove atoms that belong in its own column. I.e. the “Add H+” editor can only add/remove non-hydrogen atoms to the model. Conversely, the “Remove H+” editor may only add/remove hydrogen atoms to the model.

Parameters

  • editor (PyQt5.QtWidgets.QLineEdit) – The line edit to enter the atom name into

  • model (InputEntriesModelPka) – The table model to edit at the given index.

  • index (PyQt5.QtCore.QModelIndex) – The index of the table cell being edited

validateAtom(index, model, atom)

Verify that the picked atom is valid

Parameters
Return type

bool

Returns

Whether the atom is valid for the cell at the given index

eventFilter(editor, event)

Make sure that the editor doesn’t close when the user clicks on another window since that will prevent the user from being able to click on an atom.

Parameters

  • editor (PyQt5.QtWidgets.QWidget) – The pKa atom line edit

  • event – A Qt event

  • event – PyQt5.QtCore.QEvent

Note

We don’t need to worry about the case where the user clicks on a different widget in the pKa panel after selecting an atom. Since the editor was the last widget with focus in the pKa panel, it will receive another FocusOut event when the other widget receives focus, and that FocusOut event will cause the editor to close.

EditNextItem = 1
EditPreviousItem = 2
class EndEditHint(value)

Bases: enum.Enum

An enumeration.

NoHint = 0
EditNextItem = 1
EditPreviousItem = 2
SubmitModelCache = 3
RevertModelCache = 4
FONT = <PyQt6.QtGui.QFont object>
FOREGROUND = <PyQt6.QtGui.QBrush object>
NoHint = 0
RevertModelCache = 4
SubmitModelCache = 3
blockSignals(self, b: bool) → bool
childEvent(self, a0: QChildEvent)
children(self) → List[QObject]
closeEditor

closeEditor(self, editor: QWidget, hint: QAbstractItemDelegate.EndEditHint = QAbstractItemDelegate.NoHint) [signal]

commitData

commitData(self, editor: QWidget) [signal]

commitDataToSelected
connectNotify(self, signal: QMetaMethod)
customEvent(self, a0: QEvent)
deleteLater(self)
destroyEditor(self, editor: QWidget, index: QModelIndex)
destroyed

destroyed(self, object: typing.Optional[QObject] = None) [signal]

disconnect(a0: QMetaObject.Connection) → bool
disconnect(self) → None
disconnectNotify(self, signal: QMetaMethod)
displayText(self, value: Any, locale: QLocale) → str
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → List[QByteArray]
editorEvent(self, event: QEvent, model: QAbstractItemModel, option: QStyleOptionViewItem, index: QModelIndex) → bool
event(self, a0: QEvent) → bool
findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
helpEvent(self, event: QHelpEvent, view: QAbstractItemView, option: QStyleOptionViewItem, index: QModelIndex) → bool
inherits(self, classname: str) → bool
initStyleOption(self, option: QStyleOptionViewItem, index: QModelIndex)
installEventFilter(self, a0: QObject)
isSignalConnected(self, signal: QMetaMethod) → bool
isWidgetType(self) → bool
isWindowType(self) → bool
itemEditorFactory(self) → QItemEditorFactory
killTimer(self, id: int)
metaObject(self) → QMetaObject
moveToThread(self, thread: QThread)
objectName(self) → str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

paint(painter, option, index)

If the DisplayRole data for index is empty, paint the default message instead.

See Qt documentation for an explanation of arguments.

parent(self) → QObject
property(self, name: str) → Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

receivers(self, signal: PYQT_SIGNAL) → int
removeEventFilter(self, a0: QObject)
sender(self) → QObject
senderSignalIndex(self) → int
setItemEditorFactory(self, factory: QItemEditorFactory)
setObjectName(self, name: str)
setParent(self, a0: QObject)
setProperty(self, name: str, value: Any) → bool
signalsBlocked(self) → bool
sizeHint(self, option: QStyleOptionViewItem, index: QModelIndex) → QSize
sizeHintChanged

sizeHintChanged(self, a0: QModelIndex) [signal]

startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) → int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
thread(self) → QThread
timerEvent(self, a0: QTimerEvent)
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) → str
updateEditorGeometry(self, editor: QWidget, option: QStyleOptionViewItem, index: QModelIndex)
class schrodinger.application.jaguar.gui.input_tab_widgets_pka.MacroAtomSelectionDelegate(parent)

Bases: schrodinger.application.jaguar.gui.input_tab_widgets_pka.AtomSelectionDelegate

The delegate for the Macro pKa column that picks active atoms

MAESTRO_BANNER = 'Pick active pKa atoms'
pickingMessage(index)

Get the message to display in the WS banner when picking

Parameters

index (QtCore.QModelIndex) – the index for the active table cell

Return type

str or None

Returns

The message to display, or None if index is not from a picking column

validateAtom(index, model, atom)

Verify that the picked atom is valid

Parameters
Return type

bool

Returns

Whether the atom is valid for the cell at the given index

EditNextItem = 1
EditPreviousItem = 2
class EndEditHint(value)

Bases: enum.Enum

An enumeration.

NoHint = 0
EditNextItem = 1
EditPreviousItem = 2
SubmitModelCache = 3
RevertModelCache = 4
FONT = <PyQt6.QtGui.QFont object>
FOREGROUND = <PyQt6.QtGui.QBrush object>
MAESTRO_BANNER_ADD_H = 'Pick atoms to add a proton to'
MAESTRO_BANNER_REMOVE_H = 'Pick protons to be removed'
NoHint = 0
RevertModelCache = 4
SubmitModelCache = 3
TOOL_TIP_INSTRUCTIONS = 'Click an atom in the workspace to\nset it as the pKa atom or type the\natom name here.'
TOOL_TIP_WRONG_EID = 'The atom you selected is not\npart of this structure.'
__init__(parent)
blockSignals(self, b: bool) → bool
childEvent(self, a0: QChildEvent)
children(self) → List[QObject]
closeEditor

closeEditor(self, editor: QWidget, hint: QAbstractItemDelegate.EndEditHint = QAbstractItemDelegate.NoHint) [signal]

commitData

commitData(self, editor: QWidget) [signal]

commitDataToSelected
connectNotify(self, signal: QMetaMethod)
createEditor(self, parent: QWidget, option: QStyleOptionViewItem, index: QModelIndex) → QWidget
customEvent(self, a0: QEvent)
deleteLater(self)
destroyEditor(self, editor: QWidget, index: QModelIndex)
destroyed

destroyed(self, object: typing.Optional[QObject] = None) [signal]

disconnect(a0: QMetaObject.Connection) → bool
disconnect(self) → None
disconnectNotify(self, signal: QMetaMethod)
displayText(self, value: Any, locale: QLocale) → str
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → List[QByteArray]
editorEvent(self, event: QEvent, model: QAbstractItemModel, option: QStyleOptionViewItem, index: QModelIndex) → bool
event(self, a0: QEvent) → bool
eventFilter(editor, event)

Make sure that the editor doesn’t close when the user clicks on another window since that will prevent the user from being able to click on an atom.

Parameters

  • editor (PyQt5.QtWidgets.QWidget) – The pKa atom line edit

  • event – A Qt event

  • event – PyQt5.QtCore.QEvent

Note

We don’t need to worry about the case where the user clicks on a different widget in the pKa panel after selecting an atom. Since the editor was the last widget with focus in the pKa panel, it will receive another FocusOut event when the other widget receives focus, and that FocusOut event will cause the editor to close.

findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
helpEvent(self, event: QHelpEvent, view: QAbstractItemView, option: QStyleOptionViewItem, index: QModelIndex) → bool
inherits(self, classname: str) → bool
initStyleOption(self, option: QStyleOptionViewItem, index: QModelIndex)
installEventFilter(self, a0: QObject)
isSignalConnected(self, signal: QMetaMethod) → bool
isWidgetType(self) → bool
isWindowType(self) → bool
itemEditorFactory(self) → QItemEditorFactory
killTimer(self, id: int)
metaObject(self) → QMetaObject
moveToThread(self, thread: QThread)
objectName(self) → str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

paint(painter, option, index)

If the DisplayRole data for index is empty, paint the default message instead.

See Qt documentation for an explanation of arguments.

parent(self) → QObject
property(self, name: str) → Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

receivers(self, signal: PYQT_SIGNAL) → int
removeEventFilter(self, a0: QObject)
sender(self) → QObject
senderSignalIndex(self) → int
setEditorData(self, editor: QWidget, index: QModelIndex)
setItemEditorFactory(self, factory: QItemEditorFactory)
setModelData(editor, model, index)

Set the model data at the appropriate index according to the atoms currently present in the editor. Gets called every time a valid atom is clicked as well as when the delegate is closed (i.e. can only delete atoms upon closing the delegate).

An editor may only add/remove atoms that belong in its own column. I.e. the “Add H+” editor can only add/remove non-hydrogen atoms to the model. Conversely, the “Remove H+” editor may only add/remove hydrogen atoms to the model.

Parameters

  • editor (PyQt5.QtWidgets.QLineEdit) – The line edit to enter the atom name into

  • model (InputEntriesModelPka) – The table model to edit at the given index.

  • index (PyQt5.QtCore.QModelIndex) – The index of the table cell being edited

setObjectName(self, name: str)
setParent(self, a0: QObject)
setProperty(self, name: str, value: Any) → bool
set_pka_marker
signalsBlocked(self) → bool
sizeHint(self, option: QStyleOptionViewItem, index: QModelIndex) → QSize
sizeHintChanged

sizeHintChanged(self, a0: QModelIndex) [signal]

startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) → int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
thread(self) → QThread
timerEvent(self, a0: QTimerEvent)
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) → str
updateEditorGeometry(self, editor: QWidget, option: QStyleOptionViewItem, index: QModelIndex)
class schrodinger.application.jaguar.gui.input_tab_widgets_pka.ProjEntryMacroPkaByPka(*args, **kwargs)

Bases: schrodinger.application.jaguar.gui.input_tab_widgets_pka.ProjEntryPka

A project entry class for the macro pKa table when using pKa

COLUMN

alias of schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesColumnsMacroPkaByPka

__init__(*args, **kwargs)

Instantiate a new object

Parameters

row (schrodinger.project.ProjectRow or NoneType) – The project row. If not provided, no data will be loaded.

update(row)

Builds upon ProjEntryPka.update() to update the pKa atom data if there are no pka atoms at all.

getPkaAtom(col_num)

Get the atoms currently set for the given column.

Parameters

col_num (int) – The table column number for which to return a pKa_atom list.

Returns

A list of pKa atoms or None if there are no pKa atoms in the corresponding pka_atom attribute.

Return type

list(str) or None

Raises

ValueError – If the column is not the active atom column

checkPkaAtoms()

Check if the pKa active atoms are populated and valid

Returns

PKA_VALID if all pKa atoms in this project entry are valid, PKA_INVALID if any invalid pKa atom is specified anywhere, and PKA_MISSING if no pKa atom is specified.

getStrucEid()

Get the entry ID and structure for this row

Return type

(str, structure.Structure)

Returns

The entry ID and structure

reset()

Reset user-specified data for this row

PKA_ATOM_PROP = 's_m_pKa_atom'
PKA_COLUMN_INVALID = 3
PKA_INVALID = 1
PKA_MISSING = 2
PKA_VALID = 0
checkPkaAtom(col_num)

Make sure that a valid pKa atom(s) is specified in the given pKa atom column.

Parameters

col_num (int) – The table column number to display pKa data for.

Returns

PKA_VALID if all valid pKa atoms are specified, PKA_INVALID if any invalid pKa atom is specified, and PKA_MISSING if no pKa atom is specified.

Return type

int

Raises

ValueError – if the column number passed into getPkaAtom() corresponds to neither the “Add H+” nor the “Remove H+” column.

getCharge()

Get the user-specified charge on the structure. If no charge has been set, the default charge will be returned.

Returns

A tuple of: - The charge (int) - Is this a user-specified charge (True) or the default charge (False)

Return type

tuple

getDefaultSpinMult()

Get the default spin multiplicity on the structure for the current charge

Returns

The default spin multiplicity

Return type

int

getIgnoredSpinMult()

If the user has set an invalid spin multiplicity, return it

Returns

If the user has set a spin multiplicity but it’s being ignored, return the user-specified spin multiplicity. Otherwise, return None.

Return type

int or NoneType

getPkaAtomObjs()

Get a list of currently selected pKa atom(s) object(s) from both pKa columns.

Returns

If the currently selected pKa atom(s) is valid, returns the list of atoms itself. Otherwise, returns None.

Return type

list(_StructureAtom) or NoneType

getPkaAtoms()

Get a combined list of all atoms in pka_atom_add and pka_atom_remove.

Returns

A list of pKa atoms or None if there are no pKa atoms in either pka_atom attribute.

Return type

list(str) or None

getSpinMult()

Get the user-specified spin multiplicity on the structure. If no spin multiplicity has been set or if the user-specified multiplicity is incompatible with the current charge, then the default spin multiplicity will be returned.

Returns

A tuple of:

  • The spin multiplicity (int)

  • Is this a user-specified spin multiplicity (True) or the default spin multiplicity (False)

Return type

tuple

getStrucChargeAndSpinMult()

Get the structure, charge, and spin multiplicity settings. (This is intended for use in loading data into a ProjEntryTuple object.)

Returns

A tuple of (entry_id, structure, charge, spin multiplicity)

Return type

tuple

getStructure()

Get the entry structure

Returns

The structure object

Return type

schrodinger.structure.Structure

getStructureWithJagNames()

Return the entry structure with jaguar atom naming applied

Returns

The structure with jaguar atom naming applied

Return type

schrodinger.structure.Structure

property row_charge

Make sure we provide an up to date row charge value

setBasisFromText(basis)

Set the basis

Parameters

basis (str) – The full basis set name including *’s and +’s

setIncluded(value)

Include or remove this entry from the workspace.

Parameters

value (int) – A flag indicated whether the entry should be removed from the workspace (WS_REMOVE), included in the workspace(WS_INCLUDED), or set as the only entry in the workspace (WS_INCLUDE_ONLY)

setMethodFromText(theory)

Set the method

Parameters

theory (str) – The method to be set.

setSpinMult(spin_mult)

Set the spin multiplicity

Parameters

spin_mult (int) – The spin multiplicity to set

Returns

True if this is a valid spin multiplicity for the current charge. False otherwise.

Return type

bool

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.ProjEntryMacroPkaByCharge(*args, **kwargs)

Bases: schrodinger.application.jaguar.gui.input_tab_widgets_pka.ProjEntryMacroPkaByPka

A project entry class for the macro pKa tables when using charge

COLUMN

alias of schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesColumnsMacroPkaByCharge

PKA_ATOM_PROP = 's_m_pKa_atom'
PKA_COLUMN_INVALID = 3
PKA_INVALID = 1
PKA_MISSING = 2
PKA_VALID = 0
__init__(*args, **kwargs)

Instantiate a new object

Parameters

row (schrodinger.project.ProjectRow or NoneType) – The project row. If not provided, no data will be loaded.

checkPkaAtom(col_num)

Make sure that a valid pKa atom(s) is specified in the given pKa atom column.

Parameters

col_num (int) – The table column number to display pKa data for.

Returns

PKA_VALID if all valid pKa atoms are specified, PKA_INVALID if any invalid pKa atom is specified, and PKA_MISSING if no pKa atom is specified.

Return type

int

Raises

ValueError – if the column number passed into getPkaAtom() corresponds to neither the “Add H+” nor the “Remove H+” column.

checkPkaAtoms()

Check if the pKa active atoms are populated and valid

Returns

PKA_VALID if all pKa atoms in this project entry are valid, PKA_INVALID if any invalid pKa atom is specified anywhere, and PKA_MISSING if no pKa atom is specified.

getCharge()

Get the user-specified charge on the structure. If no charge has been set, the default charge will be returned.

Returns

A tuple of: - The charge (int) - Is this a user-specified charge (True) or the default charge (False)

Return type

tuple

getDefaultSpinMult()

Get the default spin multiplicity on the structure for the current charge

Returns

The default spin multiplicity

Return type

int

getIgnoredSpinMult()

If the user has set an invalid spin multiplicity, return it

Returns

If the user has set a spin multiplicity but it’s being ignored, return the user-specified spin multiplicity. Otherwise, return None.

Return type

int or NoneType

getPkaAtom(col_num)

Get the atoms currently set for the given column.

Parameters

col_num (int) – The table column number for which to return a pKa_atom list.

Returns

A list of pKa atoms or None if there are no pKa atoms in the corresponding pka_atom attribute.

Return type

list(str) or None

Raises

ValueError – If the column is not the active atom column

getPkaAtomObjs()

Get a list of currently selected pKa atom(s) object(s) from both pKa columns.

Returns

If the currently selected pKa atom(s) is valid, returns the list of atoms itself. Otherwise, returns None.

Return type

list(_StructureAtom) or NoneType

getPkaAtoms()

Get a combined list of all atoms in pka_atom_add and pka_atom_remove.

Returns

A list of pKa atoms or None if there are no pKa atoms in either pka_atom attribute.

Return type

list(str) or None

getSpinMult()

Get the user-specified spin multiplicity on the structure. If no spin multiplicity has been set or if the user-specified multiplicity is incompatible with the current charge, then the default spin multiplicity will be returned.

Returns

A tuple of:

  • The spin multiplicity (int)

  • Is this a user-specified spin multiplicity (True) or the default spin multiplicity (False)

Return type

tuple

getStrucChargeAndSpinMult()

Get the structure, charge, and spin multiplicity settings. (This is intended for use in loading data into a ProjEntryTuple object.)

Returns

A tuple of (entry_id, structure, charge, spin multiplicity)

Return type

tuple

getStrucEid()

Get the entry ID and structure for this row

Return type

(str, structure.Structure)

Returns

The entry ID and structure

getStructure()

Get the entry structure

Returns

The structure object

Return type

schrodinger.structure.Structure

getStructureWithJagNames()

Return the entry structure with jaguar atom naming applied

Returns

The structure with jaguar atom naming applied

Return type

schrodinger.structure.Structure

reset()

Reset user-specified data for this row

property row_charge

Make sure we provide an up to date row charge value

setBasisFromText(basis)

Set the basis

Parameters

basis (str) – The full basis set name including *’s and +’s

setIncluded(value)

Include or remove this entry from the workspace.

Parameters

value (int) – A flag indicated whether the entry should be removed from the workspace (WS_REMOVE), included in the workspace(WS_INCLUDED), or set as the only entry in the workspace (WS_INCLUDE_ONLY)

setMethodFromText(theory)

Set the method

Parameters

theory (str) – The method to be set.

setSpinMult(spin_mult)

Set the spin multiplicity

Parameters

spin_mult (int) – The spin multiplicity to set

Returns

True if this is a valid spin multiplicity for the current charge. False otherwise.

Return type

bool

update(row)

Builds upon ProjEntryPka.update() to update the pKa atom data if there are no pka atoms at all.

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesModelMacroPkaByPka(*args, **kwargs)

Bases: schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesModelPka

The data model for the macro pKa selected entries table when using pKa

COLUMN

alias of schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesColumnsMacroPkaByPka

ROW_CLASS

alias of schrodinger.application.jaguar.gui.input_tab_widgets_pka.ProjEntryMacroPkaByPka

DEFAULT_RANGE = (2.0, 12.0)
RANGE_LIMITS = {260: -100, 261: 100}
MIN_MAX_DELTA = 1.0
PKA_COLUMNS = (5,)
__init__(*args, **kwargs)
headerData(section, orientation, role=ItemDataRole.DisplayRole)

Override InputEntriesModel to allow special coloring of the pKa column headers.

These colors are darker than the WS atom marker colors because they appear against a light background.

setPkaAtomsForEid(eid, indexes)

Set the active pKa atoms for the structure with the given entry id

Parameters

  • eid (str) – The entry ID to set the indexes for

  • indexes (list) – Each item is the atom index of an active pKa atom

Raises

ValueError – If eid is not found in the current table rows

setBoxes(boxes)

Set the spinboxes that will determine the default min/max range

Parameters

boxes (tuple) – A tuple of (min_spinbox, max_spinbox)

limitModified()

React to one or both of the range limits getting modified

setData(index, value, role=ItemDataRole.EditRole)

Set data for the specified index.

Parameters

  • index (QtCore.QModelIndex) – The index to modify

  • value – The value to set

  • role (int) – The role to set data for. Must be Qt.EditRole or setting will fail.

Returns

True if setting succeeded. False if it failed.

Return type

bool

setDefaultRangeLimit(column, value)

Set a new default range limit

Parameters

  • column (int) – The column the limit is being set for. Must be one of the columns in COLUMN.RANGE_COLUMNS

  • value (int) – The new limit

getStructures()

Get a list of data for all structures loaded into the table (i.e. all structures selected in the project table) and the associated settings.

Returns

A list of ProjEntryTupleMacroPka objects

Return type

list

getRangeLimit(proj_row, col)

Get the current limit for the given row and column. The current limit can either be set specifically for this row or taken from the default for this model if it is not set for this row.

Parameters
Returns

The int is the range limit for the given row and column, the bool is True if this limit was set specifically for this column, False if it was taken from the model default

Return type

int, bool

flags(index)

Get the QItemFlags for the cell with this index

Parameters

index (QtCore.QModelIndex) – The index to get the flags for

Returns

The flags for this cell

Return type

QtCore.QItemFlags

reset()

Reset all settings

class CheckIndexOption(value)

Bases: enum.Flag

An enumeration.

NoOption = 0
IndexIsValid = 1
DoNotUseParent = 2
ParentIsInvalid = 4
ERROR_BACKGROUND_BRUSH = <PyQt6.QtGui.QBrush object>
ERROR_POST = '</span>'
ERROR_PRE = "<span style='color:red'>"
HorizontalSortHint = 2
class LayoutChangeHint(value)

Bases: enum.Enum

An enumeration.

NoLayoutChangeHint = 0
VerticalSortHint = 1
HorizontalSortHint = 2
NoLayoutChangeHint = 0
QSM_MAX = 99
STANDARD_COLUMNS = {0, 1, 2}
VerticalSortHint = 1
addPkaMarkers(index, start_row, end_row)

Add pKa workspace atom markers for the specified rows

Parameters

  • index – Not used, but present for Qt compatability

  • start_row (int) – The first row to add a pKa marker to

  • end_row (int) – The last row to add a pKa marker to

basisChanged
beginInsertColumns(self, parent: QModelIndex, first: int, last: int)
beginInsertRows(self, parent: QModelIndex, first: int, last: int)
beginMoveColumns(self, sourceParent: QModelIndex, sourceFirst: int, sourceLast: int, destinationParent: QModelIndex, destinationColumn: int) → bool
beginMoveRows(self, sourceParent: QModelIndex, sourceFirst: int, sourceLast: int, destinationParent: QModelIndex, destinationRow: int) → bool
beginRemoveColumns(self, parent: QModelIndex, first: int, last: int)
beginRemoveRows(self, parent: QModelIndex, first: int, last: int)
beginResetModel(self)
blockSignals(self, b: bool) → bool
buddy(self, index: QModelIndex) → QModelIndex
canDropMimeData(self, data: QMimeData, action: Qt.DropAction, row: int, column: int, parent: QModelIndex) → bool
canFetchMore(self, parent: QModelIndex) → bool
changePersistentIndex(self, from_: QModelIndex, to: QModelIndex)
changePersistentIndexList(self, from_: Iterable[QModelIndex], to: Iterable[QModelIndex])
chargedStrucsPresent()

Determine if the user has specified any molecular charges

Returns

True if the user has specified a molecular charge for any molecule. False otherwise.

Return type

bool

checkBasisSets()

Make sure that all structure have a valid basis set selected

Returns

A list of structures with invalid basis sets

Return type

list

checkIndex(self, index: QModelIndex, options: QAbstractItemModel.CheckIndexOption = QAbstractItemModel.CheckIndexOption.NoOption) → bool
checkPkaAtoms()

Make sure that all structure have a valid pKa atom selected

Returns

A tuple of - A list of structures with invalid pKa atoms - A list of structures with no pKa atom

Return type

tuple

childEvent(self, a0: QChildEvent)
children(self) → List[QObject]
clearItemData(self, index: QModelIndex) → bool
clearRows()

Clear all row data

columnCount(self, parent: QModelIndex = QModelIndex()) → int
columnsAboutToBeInserted

columnsAboutToBeInserted(self, parent: QModelIndex, first: int, last: int) [signal]

columnsAboutToBeMoved

columnsAboutToBeMoved(self, sourceParent: QModelIndex, sourceStart: int, sourceEnd: int, destinationParent: QModelIndex, destinationColumn: int) [signal]

columnsAboutToBeRemoved

columnsAboutToBeRemoved(self, parent: QModelIndex, first: int, last: int) [signal]

columnsInserted

columnsInserted(self, parent: QModelIndex, first: int, last: int) [signal]

columnsMoved

columnsMoved(self, parent: QModelIndex, start: int, end: int, destination: QModelIndex, column: int) [signal]

columnsRemoved

columnsRemoved(self, parent: QModelIndex, first: int, last: int) [signal]

connectNotify(self, signal: QMetaMethod)
copyChargeMultBasisFromModel(copy_model)

Copy the charge, spin and basis set information from the given model to this model.

Parameters

copy_model (InputEntriesModel) – The model to copy information from

Raises

RuntimeError – If the rows in the model are not in the same order

createIndex(self, row: int, column: int, object: object = 0) → QModelIndex
customEvent(self, a0: QEvent)
data(self, index: QModelIndex, role: int = Qt.DisplayRole) → Any
dataChanged

dataChanged(self, topLeft: QModelIndex, bottomRight: QModelIndex, roles: Iterable[int] = []) [signal]

decodeData(self, row: int, column: int, parent: QModelIndex, stream: QDataStream) → bool
deleteLater(self)
destroyed

destroyed(self, object: typing.Optional[QObject] = None) [signal]

disconnect(a0: QMetaObject.Connection) → bool
disconnect(self) → None
disconnectNotify(self, signal: QMetaMethod)
dropMimeData(self, data: QMimeData, action: Qt.DropAction, row: int, column: int, parent: QModelIndex) → bool
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → List[QByteArray]
encodeData(self, indexes: Iterable[QModelIndex], stream: QDataStream)
endInsertColumns(self)
endInsertRows(self)
endMoveColumns(self)
endMoveRows(self)
endRemoveColumns(self)
endRemoveRows(self)
endResetModel(self)
entryIds()

Get a set of entry ids for all selected entries

entryTitles()

Get a dictionary of {entry id: entry title} for all selected entries

event(self, a0: QEvent) → bool
eventFilter(self, a0: QObject, a1: QEvent) → bool
fetchMore(self, parent: QModelIndex)
findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
getBasisForEid(eid, per_atom_name)

Get the basis set for the specified entry id. If there are per-atom basis sets specified for the structure, the per_atom_name will be returned.

Parameters

  • eid (str) – The entry id

  • per_atom_name (str) – The name to return if per-atom basis sets are specified

Returns

The basis set name, or per_atom_name if per-atom basis sets are specified

Return type

Basis or str

getCommonBasis()

If all structures use the same basis set, return the basis set name. Otherwise, return None.

Note

The basis set returned here is not guaranteed to be the default basis set. The user may have specified identical per-structure basis sets for all structures.

Returns

The basis set name or None

Return type

str or NoneType

getCommonMethod()

If all structures use the same method, return the method name. Otherwise, return None.

Note

The method returned here is not guaranteed to be the default method. The user may have specified identical per-structure methods for all structures.

Returns

The method name or None

Return type

str or NoneType

getCommonTheoryLevel()
Returns

If all current methods are of the same theory level, return the theory level. Otherwise return None.

Return type

str or None

getMethodForEid(eid)

Return the method for the specified entry ID.

Parameters

eid (int) – Entry ID to get method for.

Returns

Method for this entry ID.

Return type

str

hasChildren(self, parent: QModelIndex = QModelIndex()) → bool
hasIndex(self, row: int, column: int, parent: QModelIndex = QModelIndex()) → bool
headerDataChanged

headerDataChanged(self, orientation: Qt.Orientation, first: int, last: int) [signal]

index(self, row: int, column: int, parent: QModelIndex = QModelIndex()) → QModelIndex
inherits(self, classname: str) → bool
insertColumn(self, column: int, parent: QModelIndex = QModelIndex()) → bool
insertColumns(self, column: int, count: int, parent: QModelIndex = QModelIndex()) → bool
insertRow(self, row: int, parent: QModelIndex = QModelIndex()) → bool
insertRows(self, row: int, count: int, parent: QModelIndex = QModelIndex()) → bool
installEventFilter(self, a0: QObject)
isSignalConnected(self, signal: QMetaMethod) → bool
isWidgetType(self) → bool
isWindowType(self) → bool
itemData(self, index: QModelIndex) → Dict[int, Any]
killTimer(self, id: int)
layoutAboutToBeChanged

layoutAboutToBeChanged(self, parents: Iterable[QPersistentModelIndex] = [], hint: QAbstractItemModel.LayoutChangeHint = QAbstractItemModel.NoLayoutChangeHint) [signal]

layoutChanged

layoutChanged(self, parents: Iterable[QPersistentModelIndex] = [], hint: QAbstractItemModel.LayoutChangeHint = QAbstractItemModel.NoLayoutChangeHint) [signal]

match(self, start: QModelIndex, role: int, value: Any, hits: int = 1, flags: Qt.MatchFlag = Qt.MatchFlags(Qt.MatchStartsWith | Qt.MatchWrap)) → List[QModelIndex]
metaObject(self) → QMetaObject
mimeData(self, indexes: Iterable[QModelIndex]) → QMimeData
mimeTypes(self) → List[str]
modelAboutToBeReset

modelAboutToBeReset(self) [signal]

modelReset

modelReset(self) [signal]

moveColumn(self, sourceParent: QModelIndex, sourceColumn: int, destinationParent: QModelIndex, destinationChild: int) → bool
moveColumns(self, sourceParent: QModelIndex, sourceColumn: int, count: int, destinationParent: QModelIndex, destinationChild: int) → bool
moveRow(self, sourceParent: QModelIndex, sourceRow: int, destinationParent: QModelIndex, destinationChild: int) → bool
moveRows(self, sourceParent: QModelIndex, sourceRow: int, count: int, destinationParent: QModelIndex, destinationChild: int) → bool
moveToThread(self, thread: QThread)
objectName(self) → str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

parent(self) → QObject
perAtomBasisChanged(eid)

Respond to the user changing a per-atom basis set for the specified entry ID. A per-atom basis set change could change the validity of the current basis set for the structure, so we emit dataChanged. This triggers the view to re-color the background of the cell.

Parameters

eid (str) – The entry ID

persistentIndexList(self) → List[QModelIndex]
projUpdated
projectUpdated()

Update the table when the project is updated

property(self, name: str) → Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

receivers(self, signal: PYQT_SIGNAL) → int
removeAllPkaMarkers()

Remove all pKa markers for all rows

removeColumn(self, column: int, parent: QModelIndex = QModelIndex()) → bool
removeColumns(self, column: int, count: int, parent: QModelIndex = QModelIndex()) → bool
removeEventFilter(self, a0: QObject)
removePkaMarkers(index, start_row, end_row)

Remove the pKa workspace atom markers for the specified rows

Parameters

  • index – Not used, but present for Qt compatibility

  • start_row (int) – The first row to add a pKa marker to

  • end_row (int) – The last row to add a pKa marker to

removeRow(self, row: int, parent: QModelIndex = QModelIndex()) → bool
removeRows(self, row: int, count: int, parent: QModelIndex = QModelIndex()) → bool
resetBasisForRows(indices)

Reset the basis set to the default for the specified indices.

Parameters

indices (list(QModelIndex)) – Indices to be Reset

resetInternalData(self)
resetTheoryForRows(indices)

Reset the method to the default for the specified indices.

Parameters

indices (list(QModelIndex)) – Indices to be Reset

reshowPkaMarkers()

Redisplay workspace markers in case they were turned off

revert(self)
roleNames(self) → Dict[int, QByteArray]
rowCount(self, parent: QModelIndex = QModelIndex()) → int
rowsAboutToBeInserted

rowsAboutToBeInserted(self, parent: QModelIndex, first: int, last: int) [signal]

rowsAboutToBeMoved

rowsAboutToBeMoved(self, sourceParent: QModelIndex, sourceStart: int, sourceEnd: int, destinationParent: QModelIndex, destinationRow: int) [signal]

rowsAboutToBeRemoved

rowsAboutToBeRemoved(self, parent: QModelIndex, first: int, last: int) [signal]

rowsInserted

rowsInserted(self, parent: QModelIndex, first: int, last: int) [signal]

rowsMoved

rowsMoved(self, parent: QModelIndex, start: int, end: int, destination: QModelIndex, row: int) [signal]

rowsRemoved

rowsRemoved(self, parent: QModelIndex, first: int, last: int) [signal]

sender(self) → QObject
senderSignalIndex(self) → int
setDefaultBasis(basis)

Set the default basis set

Parameters

basis (str) – The default basis set

setDefaultTheory(theory)

Set the default theory level/method

Parameters

theory (str) – The default theory level/method

setHeaderData(self, section: int, orientation: Qt.Orientation, value: Any, role: int = Qt.EditRole) → bool
setItemData(self, index: QModelIndex, roles: Dict[int, Any]) → bool
setObjectName(self, name: str)
setParent(self, a0: QObject)
setPerAtomBasisModel(per_atom_basis_model)

Connect this model to the per-atom basis set model from the Basis Set sub-tab.

Parameters

per_atom_basis_model (schrodinger.application.jaguar.gui.tabs. sub_tab_widgets.basis_set_widgets.BasisSetModel) – The per-atom basis set model

setPickingMode(mode)

Set the picking mode. This impacts what is shown in the pKa atom columns.

Parameters

mode (PickingModes) – the new picking mode

setProperty(self, name: str, value: Any) → bool
setSource(source)

Specify the row source, i.e., included entries or selected entries

Parameters

source (UseFrom or schrodinger.ui.qt.input_selector.InputSelector class constant that maps to a UseFrom enum) – The row source

set_pka_marker
show_tool_tip
sibling(self, row: int, column: int, idx: QModelIndex) → QModelIndex
signalsBlocked(self) → bool
sort(self, column: int, order: Qt.SortOrder = Qt.AscendingOrder)
source()

Return the row source, i.e., included entries or selected entries

Returns

The row source

Return type

UseFrom

span(self, index: QModelIndex) → QSize
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) → int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
submit(self) → bool
supportedDragActions(self) → Qt.DropAction
supportedDropActions(self) → Qt.DropAction
theoryChanged
thread(self) → QThread
timerEvent(self, a0: QTimerEvent)
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) → str
updatePkaAtomsFromSmarts(smarts_models)

Update pKa atoms of entry rows based on patterns given by a list of SMARTS patterns and atom positions.

Parameters

smarts_models (list(SmartsPageModel)) – a list of smarts patterns to search for in each structure. The list may be empty.

usingSelected()

Return True if the tab is set to use selected entries. False if the tab is set to use included entries.

workspaceChanged(what_changed)

If the workspace changed, update data in case the user changed the charge of a molecule.

Parameters

what_changed (str) – A flag indicating what changed in the workspace

Note

This function is called before the workspace changes have propagated to the project table. As such, we use a QTimer to wait until after the changes have propagated before updating.

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesModelMacroPkaByCharge(*args, **kwargs)

Bases: schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesModelMacroPkaByPka

The data model for the macro pKa selected entries table when using charge

COLUMN

alias of schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesColumnsMacroPkaByCharge

ROW_CLASS

alias of schrodinger.application.jaguar.gui.input_tab_widgets_pka.ProjEntryMacroPkaByCharge

DEFAULT_RANGE = (0, 1)
RANGE_LIMITS = {260: -10, 261: 10}
MIN_MAX_DELTA = 1
class CheckIndexOption(value)

Bases: enum.Flag

An enumeration.

NoOption = 0
IndexIsValid = 1
DoNotUseParent = 2
ParentIsInvalid = 4
ERROR_BACKGROUND_BRUSH = <PyQt6.QtGui.QBrush object>
ERROR_POST = '</span>'
ERROR_PRE = "<span style='color:red'>"
HorizontalSortHint = 2
class LayoutChangeHint(value)

Bases: enum.Enum

An enumeration.

NoLayoutChangeHint = 0
VerticalSortHint = 1
HorizontalSortHint = 2
NoLayoutChangeHint = 0
PKA_COLUMNS = (5,)
QSM_MAX = 99
STANDARD_COLUMNS = {0, 1, 2}
VerticalSortHint = 1
__init__(*args, **kwargs)
addPkaMarkers(index, start_row, end_row)

Add pKa workspace atom markers for the specified rows

Parameters

  • index – Not used, but present for Qt compatability

  • start_row (int) – The first row to add a pKa marker to

  • end_row (int) – The last row to add a pKa marker to

basisChanged
beginInsertColumns(self, parent: QModelIndex, first: int, last: int)
beginInsertRows(self, parent: QModelIndex, first: int, last: int)
beginMoveColumns(self, sourceParent: QModelIndex, sourceFirst: int, sourceLast: int, destinationParent: QModelIndex, destinationColumn: int) → bool
beginMoveRows(self, sourceParent: QModelIndex, sourceFirst: int, sourceLast: int, destinationParent: QModelIndex, destinationRow: int) → bool
beginRemoveColumns(self, parent: QModelIndex, first: int, last: int)
beginRemoveRows(self, parent: QModelIndex, first: int, last: int)
beginResetModel(self)
blockSignals(self, b: bool) → bool
buddy(self, index: QModelIndex) → QModelIndex
canDropMimeData(self, data: QMimeData, action: Qt.DropAction, row: int, column: int, parent: QModelIndex) → bool
canFetchMore(self, parent: QModelIndex) → bool
changePersistentIndex(self, from_: QModelIndex, to: QModelIndex)
changePersistentIndexList(self, from_: Iterable[QModelIndex], to: Iterable[QModelIndex])
chargedStrucsPresent()

Determine if the user has specified any molecular charges

Returns

True if the user has specified a molecular charge for any molecule. False otherwise.

Return type

bool

checkBasisSets()

Make sure that all structure have a valid basis set selected

Returns

A list of structures with invalid basis sets

Return type

list

checkIndex(self, index: QModelIndex, options: QAbstractItemModel.CheckIndexOption = QAbstractItemModel.CheckIndexOption.NoOption) → bool
checkPkaAtoms()

Make sure that all structure have a valid pKa atom selected

Returns

A tuple of - A list of structures with invalid pKa atoms - A list of structures with no pKa atom

Return type

tuple

childEvent(self, a0: QChildEvent)
children(self) → List[QObject]
clearItemData(self, index: QModelIndex) → bool
clearRows()

Clear all row data

columnCount(self, parent: QModelIndex = QModelIndex()) → int
columnsAboutToBeInserted

columnsAboutToBeInserted(self, parent: QModelIndex, first: int, last: int) [signal]

columnsAboutToBeMoved

columnsAboutToBeMoved(self, sourceParent: QModelIndex, sourceStart: int, sourceEnd: int, destinationParent: QModelIndex, destinationColumn: int) [signal]

columnsAboutToBeRemoved

columnsAboutToBeRemoved(self, parent: QModelIndex, first: int, last: int) [signal]

columnsInserted

columnsInserted(self, parent: QModelIndex, first: int, last: int) [signal]

columnsMoved

columnsMoved(self, parent: QModelIndex, start: int, end: int, destination: QModelIndex, column: int) [signal]

columnsRemoved

columnsRemoved(self, parent: QModelIndex, first: int, last: int) [signal]

connectNotify(self, signal: QMetaMethod)
copyChargeMultBasisFromModel(copy_model)

Copy the charge, spin and basis set information from the given model to this model.

Parameters

copy_model (InputEntriesModel) – The model to copy information from

Raises

RuntimeError – If the rows in the model are not in the same order

createIndex(self, row: int, column: int, object: object = 0) → QModelIndex
customEvent(self, a0: QEvent)
data(self, index: QModelIndex, role: int = Qt.DisplayRole) → Any
dataChanged

dataChanged(self, topLeft: QModelIndex, bottomRight: QModelIndex, roles: Iterable[int] = []) [signal]

decodeData(self, row: int, column: int, parent: QModelIndex, stream: QDataStream) → bool
deleteLater(self)
destroyed

destroyed(self, object: typing.Optional[QObject] = None) [signal]

disconnect(a0: QMetaObject.Connection) → bool
disconnect(self) → None
disconnectNotify(self, signal: QMetaMethod)
dropMimeData(self, data: QMimeData, action: Qt.DropAction, row: int, column: int, parent: QModelIndex) → bool
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → List[QByteArray]
encodeData(self, indexes: Iterable[QModelIndex], stream: QDataStream)
endInsertColumns(self)
endInsertRows(self)
endMoveColumns(self)
endMoveRows(self)
endRemoveColumns(self)
endRemoveRows(self)
endResetModel(self)
entryIds()

Get a set of entry ids for all selected entries

entryTitles()

Get a dictionary of {entry id: entry title} for all selected entries

event(self, a0: QEvent) → bool
eventFilter(self, a0: QObject, a1: QEvent) → bool
fetchMore(self, parent: QModelIndex)
findChild(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChild(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → QObject
findChildren(self, type: type, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, name: str = '', options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, type: type, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
findChildren(self, types: Tuple, re: QRegularExpression, options: Qt.FindChildOption = Qt.FindChildrenRecursively) → List[QObject]
flags(index)

Get the QItemFlags for the cell with this index

Parameters

index (QtCore.QModelIndex) – The index to get the flags for

Returns

The flags for this cell

Return type

QtCore.QItemFlags

getBasisForEid(eid, per_atom_name)

Get the basis set for the specified entry id. If there are per-atom basis sets specified for the structure, the per_atom_name will be returned.

Parameters

  • eid (str) – The entry id

  • per_atom_name (str) – The name to return if per-atom basis sets are specified

Returns

The basis set name, or per_atom_name if per-atom basis sets are specified

Return type

Basis or str

getCommonBasis()

If all structures use the same basis set, return the basis set name. Otherwise, return None.

Note

The basis set returned here is not guaranteed to be the default basis set. The user may have specified identical per-structure basis sets for all structures.

Returns

The basis set name or None

Return type

str or NoneType

getCommonMethod()

If all structures use the same method, return the method name. Otherwise, return None.

Note

The method returned here is not guaranteed to be the default method. The user may have specified identical per-structure methods for all structures.

Returns

The method name or None

Return type

str or NoneType

getCommonTheoryLevel()
Returns

If all current methods are of the same theory level, return the theory level. Otherwise return None.

Return type

str or None

getMethodForEid(eid)

Return the method for the specified entry ID.

Parameters

eid (int) – Entry ID to get method for.

Returns

Method for this entry ID.

Return type

str

getRangeLimit(proj_row, col)

Get the current limit for the given row and column. The current limit can either be set specifically for this row or taken from the default for this model if it is not set for this row.

Parameters
Returns

The int is the range limit for the given row and column, the bool is True if this limit was set specifically for this column, False if it was taken from the model default

Return type

int, bool

getStructures()

Get a list of data for all structures loaded into the table (i.e. all structures selected in the project table) and the associated settings.

Returns

A list of ProjEntryTupleMacroPka objects

Return type

list

hasChildren(self, parent: QModelIndex = QModelIndex()) → bool
hasIndex(self, row: int, column: int, parent: QModelIndex = QModelIndex()) → bool
headerData(section, orientation, role=ItemDataRole.DisplayRole)

Override InputEntriesModel to allow special coloring of the pKa column headers.

These colors are darker than the WS atom marker colors because they appear against a light background.

headerDataChanged

headerDataChanged(self, orientation: Qt.Orientation, first: int, last: int) [signal]

index(self, row: int, column: int, parent: QModelIndex = QModelIndex()) → QModelIndex
inherits(self, classname: str) → bool
insertColumn(self, column: int, parent: QModelIndex = QModelIndex()) → bool
insertColumns(self, column: int, count: int, parent: QModelIndex = QModelIndex()) → bool
insertRow(self, row: int, parent: QModelIndex = QModelIndex()) → bool
insertRows(self, row: int, count: int, parent: QModelIndex = QModelIndex()) → bool
installEventFilter(self, a0: QObject)
isSignalConnected(self, signal: QMetaMethod) → bool
isWidgetType(self) → bool
isWindowType(self) → bool
itemData(self, index: QModelIndex) → Dict[int, Any]
killTimer(self, id: int)
layoutAboutToBeChanged

layoutAboutToBeChanged(self, parents: Iterable[QPersistentModelIndex] = [], hint: QAbstractItemModel.LayoutChangeHint = QAbstractItemModel.NoLayoutChangeHint) [signal]

layoutChanged

layoutChanged(self, parents: Iterable[QPersistentModelIndex] = [], hint: QAbstractItemModel.LayoutChangeHint = QAbstractItemModel.NoLayoutChangeHint) [signal]

limitModified()

React to one or both of the range limits getting modified

match(self, start: QModelIndex, role: int, value: Any, hits: int = 1, flags: Qt.MatchFlag = Qt.MatchFlags(Qt.MatchStartsWith | Qt.MatchWrap)) → List[QModelIndex]
metaObject(self) → QMetaObject
mimeData(self, indexes: Iterable[QModelIndex]) → QMimeData
mimeTypes(self) → List[str]
modelAboutToBeReset

modelAboutToBeReset(self) [signal]

modelReset

modelReset(self) [signal]

moveColumn(self, sourceParent: QModelIndex, sourceColumn: int, destinationParent: QModelIndex, destinationChild: int) → bool
moveColumns(self, sourceParent: QModelIndex, sourceColumn: int, count: int, destinationParent: QModelIndex, destinationChild: int) → bool
moveRow(self, sourceParent: QModelIndex, sourceRow: int, destinationParent: QModelIndex, destinationChild: int) → bool
moveRows(self, sourceParent: QModelIndex, sourceRow: int, count: int, destinationParent: QModelIndex, destinationChild: int) → bool
moveToThread(self, thread: QThread)
objectName(self) → str
objectNameChanged

objectNameChanged(self, objectName: str) [signal]

parent(self) → QObject
perAtomBasisChanged(eid)

Respond to the user changing a per-atom basis set for the specified entry ID. A per-atom basis set change could change the validity of the current basis set for the structure, so we emit dataChanged. This triggers the view to re-color the background of the cell.

Parameters

eid (str) – The entry ID

persistentIndexList(self) → List[QModelIndex]
projUpdated
projectUpdated()

Update the table when the project is updated

property(self, name: str) → Any
pyqtConfigure(...)

Each keyword argument is either the name of a Qt property or a Qt signal. For properties the property is set to the given value which should be of an appropriate type. For signals the signal is connected to the given value which should be a callable.

receivers(self, signal: PYQT_SIGNAL) → int
removeAllPkaMarkers()

Remove all pKa markers for all rows

removeColumn(self, column: int, parent: QModelIndex = QModelIndex()) → bool
removeColumns(self, column: int, count: int, parent: QModelIndex = QModelIndex()) → bool
removeEventFilter(self, a0: QObject)
removePkaMarkers(index, start_row, end_row)

Remove the pKa workspace atom markers for the specified rows

Parameters

  • index – Not used, but present for Qt compatibility

  • start_row (int) – The first row to add a pKa marker to

  • end_row (int) – The last row to add a pKa marker to

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

Reset all settings

resetBasisForRows(indices)

Reset the basis set to the default for the specified indices.

Parameters

indices (list(QModelIndex)) – Indices to be Reset

resetInternalData(self)
resetTheoryForRows(indices)

Reset the method to the default for the specified indices.

Parameters

indices (list(QModelIndex)) – Indices to be Reset

reshowPkaMarkers()

Redisplay workspace markers in case they were turned off

revert(self)
roleNames(self) → Dict[int, QByteArray]
rowCount(self, parent: QModelIndex = QModelIndex()) → int
rowsAboutToBeInserted

rowsAboutToBeInserted(self, parent: QModelIndex, first: int, last: int) [signal]

rowsAboutToBeMoved

rowsAboutToBeMoved(self, sourceParent: QModelIndex, sourceStart: int, sourceEnd: int, destinationParent: QModelIndex, destinationRow: int) [signal]

rowsAboutToBeRemoved

rowsAboutToBeRemoved(self, parent: QModelIndex, first: int, last: int) [signal]

rowsInserted

rowsInserted(self, parent: QModelIndex, first: int, last: int) [signal]

rowsMoved

rowsMoved(self, parent: QModelIndex, start: int, end: int, destination: QModelIndex, row: int) [signal]

rowsRemoved

rowsRemoved(self, parent: QModelIndex, first: int, last: int) [signal]

sender(self) → QObject
senderSignalIndex(self) → int
setBoxes(boxes)

Set the spinboxes that will determine the default min/max range

Parameters

boxes (tuple) – A tuple of (min_spinbox, max_spinbox)

setData(index, value, role=ItemDataRole.EditRole)

Set data for the specified index.

Parameters

  • index (QtCore.QModelIndex) – The index to modify

  • value – The value to set

  • role (int) – The role to set data for. Must be Qt.EditRole or setting will fail.

Returns

True if setting succeeded. False if it failed.

Return type

bool

setDefaultBasis(basis)

Set the default basis set

Parameters

basis (str) – The default basis set

setDefaultRangeLimit(column, value)

Set a new default range limit

Parameters

  • column (int) – The column the limit is being set for. Must be one of the columns in COLUMN.RANGE_COLUMNS

  • value (int) – The new limit

setDefaultTheory(theory)

Set the default theory level/method

Parameters

theory (str) – The default theory level/method

setHeaderData(self, section: int, orientation: Qt.Orientation, value: Any, role: int = Qt.EditRole) → bool
setItemData(self, index: QModelIndex, roles: Dict[int, Any]) → bool
setObjectName(self, name: str)
setParent(self, a0: QObject)
setPerAtomBasisModel(per_atom_basis_model)

Connect this model to the per-atom basis set model from the Basis Set sub-tab.

Parameters

per_atom_basis_model (schrodinger.application.jaguar.gui.tabs. sub_tab_widgets.basis_set_widgets.BasisSetModel) – The per-atom basis set model

setPickingMode(mode)

Set the picking mode. This impacts what is shown in the pKa atom columns.

Parameters

mode (PickingModes) – the new picking mode

setPkaAtomsForEid(eid, indexes)

Set the active pKa atoms for the structure with the given entry id

Parameters

  • eid (str) – The entry ID to set the indexes for

  • indexes (list) – Each item is the atom index of an active pKa atom

Raises

ValueError – If eid is not found in the current table rows

setProperty(self, name: str, value: Any) → bool
setSource(source)

Specify the row source, i.e., included entries or selected entries

Parameters

source (UseFrom or schrodinger.ui.qt.input_selector.InputSelector class constant that maps to a UseFrom enum) – The row source

set_pka_marker
show_tool_tip
sibling(self, row: int, column: int, idx: QModelIndex) → QModelIndex
signalsBlocked(self) → bool
sort(self, column: int, order: Qt.SortOrder = Qt.AscendingOrder)
source()

Return the row source, i.e., included entries or selected entries

Returns

The row source

Return type

UseFrom

span(self, index: QModelIndex) → QSize
startTimer(self, interval: int, timerType: Qt.TimerType = Qt.CoarseTimer) → int
staticMetaObject = <PyQt6.QtCore.QMetaObject object>
submit(self) → bool
supportedDragActions(self) → Qt.DropAction
supportedDropActions(self) → Qt.DropAction
theoryChanged
thread(self) → QThread
timerEvent(self, a0: QTimerEvent)
tr(sourceText: str, disambiguation: typing.Optional[str] = None, n: int = - 1) → str
updatePkaAtomsFromSmarts(smarts_models)

Update pKa atoms of entry rows based on patterns given by a list of SMARTS patterns and atom positions.

Parameters

smarts_models (list(SmartsPageModel)) – a list of smarts patterns to search for in each structure. The list may be empty.

usingSelected()

Return True if the tab is set to use selected entries. False if the tab is set to use included entries.

workspaceChanged(what_changed)

If the workspace changed, update data in case the user changed the charge of a molecule.

Parameters

what_changed (str) – A flag indicating what changed in the workspace

Note

This function is called before the workspace changes have propagated to the project table. As such, we use a QTimer to wait until after the changes have propagated before updating.