schrodinger.application.jaguar.gui.input_tab_widgets_hb module

class schrodinger.application.jaguar.gui.input_tab_widgets_hb.InputEntriesColumnsHB

Bases: object

Column constants for the HB input tab entries table.

HEADERS = ['ID', 'In', 'Entry Title', 'Charge', 'Spin Mult.']
NUM_COLS = 5
ID = 0
INCLUSION = 1
TITLE = 2
CHARGE = 3
SPIN_MULT = 4
BASIS = -1
__class__

alias of builtins.type

__delattr__

Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'schrodinger.application.jaguar.gui.input_tab_widgets_hb', '__doc__': '\n Column constants for the HB input tab entries table.\n ', 'HEADERS': ['ID', 'In', 'Entry Title', 'Charge', 'Spin Mult.'], 'NUM_COLS': 5, 'ID': 0, 'INCLUSION': 1, 'TITLE': 2, 'CHARGE': 3, 'SPIN_MULT': 4, 'BASIS': -1, '__dict__': <attribute '__dict__' of 'InputEntriesColumnsHB' objects>, '__weakref__': <attribute '__weakref__' of 'InputEntriesColumnsHB' objects>})
__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__

Initialize self. See help(type(self)) for accurate signature.

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__module__ = 'schrodinger.application.jaguar.gui.input_tab_widgets_hb'
__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

__weakref__

list of weak references to the object (if defined)

class schrodinger.application.jaguar.gui.input_tab_widgets_hb.InputEntriesModelHB(parent)

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

The data model for the HB input entries table.

COLUMN

alias of InputEntriesColumnsHB

ERROR_BACKGROUND_BRUSH = <PyQt5.QtGui.QBrush object>
ERROR_POST = '</span>'
ERROR_PRE = "<span style='color:red'>"
HorizontalSortHint = 2
class LayoutChangeHint

Bases: int

__abs__

abs(self)

__add__

Return self+value.

__and__

Return self&value.

__bool__

self != 0

__ceil__()

Ceiling of an Integral returns itself.

__class__

alias of sip.enumtype

__delattr__

Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'PyQt5.QtCore', '__dict__': <attribute '__dict__' of 'LayoutChangeHint' objects>, '__doc__': None, '__reduce__': <method '_pickle_enum' of 'LayoutChangeHint' objects>})
__dir__() → list

default dir() implementation

__divmod__

Return divmod(self, value).

__eq__

Return self==value.

__float__

float(self)

__floor__()

Flooring an Integral returns itself.

__floordiv__

Return self//value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__getnewargs__()
__gt__

Return self>value.

__hash__

Return hash(self).

__index__

Return self converted to an integer, if self is suitable for use as an index into a list.

__init__

Initialize self. See help(type(self)) for accurate signature.

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__int__

int(self)

__invert__

~self

__le__

Return self<=value.

__lshift__

Return self<<value.

__lt__

Return self<value.

__mod__

Return self%value.

__module__ = 'PyQt5.QtCore'
__mul__

Return self*value.

__ne__

Return self!=value.

__neg__

-self

__new__()

Create and return a new object. See help(type) for accurate signature.

__or__

Return self|value.

__pos__

+self

__pow__

Return pow(self, value, mod).

__radd__

Return value+self.

__rand__

Return value&self.

__rdivmod__

Return divmod(value, self).

__reduce__()
__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__rfloordiv__

Return value//self.

__rlshift__

Return value<<self.

__rmod__

Return value%self.

__rmul__

Return value*self.

__ror__

Return value|self.

__round__()

Rounding an Integral returns itself. Rounding with an ndigits argument also returns an integer.

__rpow__

Return pow(value, self, mod).

__rrshift__

Return value>>self.

__rshift__

Return self>>value.

__rsub__

Return value-self.

__rtruediv__

Return value/self.

__rxor__

Return value^self.

__setattr__

Implement setattr(self, name, value).

__sizeof__()

Returns size in memory, in bytes

__str__

Return str(self).

__sub__

Return self-value.

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

__truediv__

Return self/value.

__trunc__()

Truncating an Integral returns itself.

__xor__

Return self^value.

bit_length() → int

Number of bits necessary to represent self in binary. >>> bin(37) ‘0b100101’ >>> (37).bit_length() 6

conjugate()

Returns self, the complex conjugate of any int.

denominator

the denominator of a rational number in lowest terms

from_bytes(bytes, byteorder, *, signed=False) → int

Return the integer represented by the given array of bytes.

The bytes argument must be a bytes-like object (e.g. bytes or bytearray).

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument indicates whether two’s complement is used to represent the integer.

imag

the imaginary part of a complex number

numerator

the numerator of a rational number in lowest terms

real

the real part of a complex number

to_bytes(length, byteorder, *, signed=False) → bytes

Return an array of bytes representing an integer.

The integer is represented using length bytes. An OverflowError is raised if the integer is not representable with the given number of bytes.

The byteorder argument determines the byte order used to represent the integer. If byteorder is ‘big’, the most significant byte is at the beginning of the byte array. If byteorder is ‘little’, the most significant byte is at the end of the byte array. To request the native byte order of the host system, use `sys.byteorder’ as the byte order value.

The signed keyword-only argument determines whether two’s complement is used to represent the integer. If signed is False and a negative integer is given, an OverflowError is raised.

NoLayoutChangeHint = 0
ROW_CLASS

alias of schrodinger.application.jaguar.gui.input_tab_widgets.ProjEntry

VerticalSortHint = 1
__class__

alias of sip.wrappertype

__delattr__

Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'schrodinger.application.jaguar.gui.input_tab_widgets_hb', '__doc__': '\n The data model for the HB input entries table.\n ', 'COLUMN': <class 'schrodinger.application.jaguar.gui.input_tab_widgets_hb.InputEntriesColumnsHB'>})
__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattr__(self, str) → object
__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__(parent)

Initialize self. See help(type(self)) for accurate signature.

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__module__ = 'schrodinger.application.jaguar.gui.input_tab_widgets_hb'
__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

__weakref__

list of weak references to the object (if defined)

basisChanged
beginInsertColumns(self, QModelIndex, int, int)
beginInsertRows(self, QModelIndex, int, int)
beginMoveColumns(self, QModelIndex, int, int, QModelIndex, int) → bool
beginMoveRows(self, QModelIndex, int, int, QModelIndex, int) → bool
beginRemoveColumns(self, QModelIndex, int, int)
beginRemoveRows(self, QModelIndex, int, int)
beginResetModel(self)
blockSignals(self, bool) → bool
buddy(self, QModelIndex) → QModelIndex
canDropMimeData(self, QMimeData, Qt.DropAction, int, int, QModelIndex) → bool
canFetchMore(self, QModelIndex) → bool
changePersistentIndex(self, QModelIndex, QModelIndex)
changePersistentIndexList(self, object, object)
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
childEvent(self, QChildEvent)
children(self) → object
clearRows()

Clear all row data

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

columnsAboutToBeInserted(self, QModelIndex, int, int) [signal]

columnsAboutToBeMoved

columnsAboutToBeMoved(self, QModelIndex, int, int, QModelIndex, int) [signal]

columnsAboutToBeRemoved

columnsAboutToBeRemoved(self, QModelIndex, int, int) [signal]

columnsInserted

columnsInserted(self, QModelIndex, int, int) [signal]

columnsMoved

columnsMoved(self, QModelIndex, int, int, QModelIndex, int) [signal]

columnsRemoved

columnsRemoved(self, QModelIndex, int, int) [signal]

connectNotify(self, 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, int, int, object: object = 0) → QModelIndex
customEvent(self, QEvent)
data(self, QModelIndex, role: int = Qt.DisplayRole) → Any
dataChanged

dataChanged(self, QModelIndex, QModelIndex, Iterable[int] = []) [signal]

decodeData(self, int, int, QModelIndex, QDataStream) → bool
deleteLater(self)
destroyed

destroyed(self, QObject = None) [signal]

disconnect(self)
disconnectNotify(self, QMetaMethod)
dropMimeData(self, QMimeData, Qt.DropAction, int, int, QModelIndex) → bool
dumpObjectInfo(self)
dumpObjectTree(self)
dynamicPropertyNames(self) → object
encodeData(self, object, 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, QEvent) → bool
eventFilter(self, QObject, QEvent) → bool
fetchMore(self, QModelIndex)
findChild(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → QObject

findChild(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> QObject

findChildren(self, type, name: str = '', options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) → List[QObject]

findChildren(self, Tuple, name: str = ‘’, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegExp, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, type, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject] findChildren(self, Tuple, QRegularExpression, options: Union[Qt.FindChildOptions, Qt.FindChildOption] = Qt.FindChildrenRecursively) -> List[QObject]

flags(self, QModelIndex) → Qt.ItemFlags
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
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
hasChildren()
hasIndex(self, int, int, parent: QModelIndex = QModelIndex()) → bool
headerData(self, int, Qt.Orientation, role: int = Qt.DisplayRole) → Any
index(self, int, int, parent: QModelIndex = QModelIndex()) → QModelIndex
inherits(self, str) → bool
insertColumn(self, int, parent: QModelIndex = QModelIndex()) → bool
insertColumns(self, int, int, parent: QModelIndex = QModelIndex()) → bool
insertRow(self, int, parent: QModelIndex = QModelIndex()) → bool
insertRows(self, int, int, parent: QModelIndex = QModelIndex()) → bool
installEventFilter(self, QObject)
isSignalConnected(self, QMetaMethod) → bool
isWidgetType(self) → bool
isWindowType(self) → bool
itemData(self, QModelIndex) → object
killTimer(self, int)
layoutAboutToBeChanged

layoutAboutToBeChanged(self, object = QList&lt;QPersistentModelIndex&gt;(), QAbstractItemModel.LayoutChangeHint = QAbstractItemModel.NoLayoutChangeHint) [signal]

layoutChanged

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

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

modelAboutToBeReset(self) [signal]

modelReset

modelReset(self) [signal]

moveColumn(self, QModelIndex, int, QModelIndex, int) → bool
moveColumns(self, QModelIndex, int, int, QModelIndex, int) → bool
moveRow(self, QModelIndex, int, QModelIndex, int) → bool
moveRows(self, QModelIndex, int, int, QModelIndex, int) → bool
moveToThread(self, QThread)
objectName(self) → str
objectNameChanged

objectNameChanged(self, 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) → object
projectUpdated()

Update the table when the project is updated

property(self, 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, PYQT_SIGNAL) → int
removeColumn(self, int, parent: QModelIndex = QModelIndex()) → bool
removeColumns(self, int, int, parent: QModelIndex = QModelIndex()) → bool
removeEventFilter(self, QObject)
removeRow(self, int, parent: QModelIndex = QModelIndex()) → bool
removeRows(self, int, int, parent: QModelIndex = QModelIndex()) → bool
reset()

Reset all charge, spin multiplicity, and basis settings

resetInternalData(self)
revert(self)
roleNames(self) → object
rowCount(self, parent: QModelIndex = QModelIndex()) → int
rowsAboutToBeInserted

rowsAboutToBeInserted(self, QModelIndex, int, int) [signal]

rowsAboutToBeMoved

rowsAboutToBeMoved(self, QModelIndex, int, int, QModelIndex, int) [signal]

rowsAboutToBeRemoved

rowsAboutToBeRemoved(self, QModelIndex, int, int) [signal]

rowsInserted

rowsInserted(self, QModelIndex, int, int) [signal]

rowsMoved

rowsMoved(self, QModelIndex, int, int, QModelIndex, int) [signal]

rowsRemoved

rowsRemoved(self, QModelIndex, int, int) [signal]

sender(self) → QObject
senderSignalIndex(self) → int
setData(index, value, role=2)

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 (PyQt5.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
setHeaderData(self, int, Qt.Orientation, Any, role: int = Qt.EditRole) → bool
setItemData(self, QModelIndex, Dict[int, Any]) → bool
setObjectName(self, str)
setParent(self, 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, str, 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, int, int, QModelIndex) → QModelIndex
signalsBlocked(self) → bool
sort(self, 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, QModelIndex) → QSize
startTimer(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) → int
staticMetaObject = <PyQt5.QtCore.QMetaObject object>
submit(self) → bool
supportedDragActions(self) → Qt.DropActions
supportedDropActions(self) → Qt.DropActions
thread(self) → QThread
timerEvent(self, QTimerEvent)
tr(self, str, disambiguation: 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.