schrodinger.ui.qt.forcefield.forcefield module

Contains Force Field selector widgets

schrodinger.ui.qt.forcefield.forcefield.get_custom_opls_dir()

Returns current project opls path if present, else returns global preference custom opls path.

Returns

path to the OPLS directory. no validation occurs for returned directories.

Return type

str

schrodinger.ui.qt.forcefield.forcefield.has_valid_custom_OPLS_preference()
Returns

whether the custom OPLS directory is a valid S-OPLS path

Return type

bool

class schrodinger.ui.qt.forcefield.forcefield.OPLSDirResult(value)

Bases: enum.IntEnum

Return object for validate_opls_dir function

ABORT = 0
VALID = 1
DEFAULT = 2
class schrodinger.ui.qt.forcefield.forcefield.OPLSValidator(parent: PyQt6.QtWidgets.QWidget)

Bases: object

Validates OPLS-related settings. Meant for use by GUIs that may need to block other code while performing validation.

INCOMPATIBLE_PARAMS_MSG = '<html><p>Your customizations\n        <a style="text-decoration:none;color:#3D3DF9;" href="opls_path">(path)</a>\n        are either unavailable or incompatible with the OPLS4 force\n        field currently in use in Schrödinger suite. New custom parameters are\n        needed to accurately model your structures.</p>\n        <p>You may run this job without customizations, but we recommend\n        that you cancel now and generate the new parameters. Use the Force\n        Field Builder, available from a Customize button on your panel or\n        from the Task Tool.</p>'
__init__(parent: PyQt6.QtWidgets.QWidget)
Variables

parent (QWidget) – The parent object from which to display messageboxes

property validating: bool

Return whether or not the validator is currently performing validation.

validateOPLSDir(opls_dir: Optional[str] = None, allow_default_dialog: bool = True) → schrodinger.ui.qt.forcefield.forcefield.OPLSDirResult

Return validation results of OPLS_DIR. If invalid, attempt to update the OPLS_DIR. If invalid and can’t update OPLS_DIR, optionally prompt ValidateOplsDirMessageBox. See validate_opls_dir() for full documentation.

Parameters

  • opls_dir – Path to the custom OPLS directory. Use to avoid calling get_custom_opls_dir() twice in the event that the function is already called outside of this method. If not given or None the validation will be done for the user’s preferences custom OPLS directory.

  • allow_default_dialog – whether the user may be presented with the dialog allowing them to run with the default OPLS dir.

schrodinger.ui.qt.forcefield.forcefield.use_custom_opls_dir_preference()

If specified, sets the custom OPLSDIR Maestro preference into the env in a context managed scope.

class schrodinger.ui.qt.forcefield.forcefield.ValidateOplsDirMessageBox(opls_dir, parent=None, incompatible_params_msg='<html><p>Your customizations\n        <a style="text-decoration:none;color:#3D3DF9;" href="opls_path">(path)</a>\n        are either unavailable or incompatible with the OPLS4 force\n        field currently in use in Schrödinger suite. New custom parameters are\n        needed to accurately model your structures.</p>\n        <p>You may run this job without customizations, but we recommend\n        that you cancel now and generate the new parameters. Use the Force\n        Field Builder, available from a Customize button on your panel or\n        from the Task Tool.</p>')

Bases: schrodinger.ui.qt.messagebox.MessageBox

A message box allowing the user to cancel when the custom opls dir is not valid, or run with the default opls dir.

A check box exists to allow unset the Maestro preference for using the custom opls dir.

Variables

  • title (str) – dialog window title

  • text (str) – the message text

  • cancel_btn (QtWidgets.QPushButton) – the cancel button

  • run_defaults_btn (QtWidgets.QPushButton) – the ‘Run with Defaults’ button

  • incompatible_params_msg (str) – the message to display when incompatible parameters are found.

TITLE = 'Custom Parameters Incompatible'
CB_TEXT = 'Do not show this message again'
__init__(opls_dir, parent=None, incompatible_params_msg='<html><p>Your customizations\n        <a style="text-decoration:none;color:#3D3DF9;" href="opls_path">(path)</a>\n        are either unavailable or incompatible with the OPLS4 force\n        field currently in use in Schrödinger suite. New custom parameters are\n        needed to accurately model your structures.</p>\n        <p>You may run this job without customizations, but we recommend\n        that you cancel now and generate the new parameters. Use the Force\n        Field Builder, available from a Customize button on your panel or\n        from the Task Tool.</p>')
Parameters

  • parent (QtWidgets.QWidget) – the parent widget

  • title (str) – the dialog title

  • text (str) – the message

  • save_response_key (str or NoneType) –

    When set, message box will show a “Do not show again” checkbox. The value provided will be used to generate a preference key. See add_prefix_to_key for more information on how the preference key is generated.

    The preference is only stored if the checkbox is checked. If it is unchecked, instead of storing a False, no preference is stored at all. This allows subclasses to make the distinction between saving a False response and not saving the response at all.

  • add_prefix_to_key –

    Whether to prepend some basic context to the response_key (module_name, class_name`*`) in order to unique-ify the key. If set to False, the value provided for save_response_key will be used as-is, and the user is responsible for ensuring the key does not clash with any other preference keys.

    * If a parent is set for the messagebox, then the class name of parent will be used for class_name, otherwise the class name of the message box will be used.

  • icon – the icon to show - see QMessageBox documentation for details

getResponse()

Override this method to specify the nature of the “response” to save. Here it is simply True, to indicate that the “Do not show this again” checkbox has been checked.

Abort = 262144
AcceptRole = 0
Accepted = 1
ActionRole = 3
Apply = 33554432
ApplyRole = 8
ButtonMask = 4294966527
class ButtonRole(value)

Bases: enum.Enum

An enumeration.

InvalidRole = -1
AcceptRole = 0
RejectRole = 1
DestructiveRole = 2
ActionRole = 3
HelpRole = 4
YesRole = 5
NoRole = 6
ResetRole = 7
ApplyRole = 8
Cancel = 4194304
Close = 2097152
Critical = 3
Default = 256
DestructiveRole = 2
class DialogCode(value)

Bases: enum.IntEnum

An enumeration.

Rejected = 0
Accepted = 1
Discard = 8388608
DrawChildren = 2
DrawWindowBackground = 1
Escape = 512
FirstButton = 1024
FlagMask = 768
Help = 16777216
HelpRole = 4
class Icon(value)

Bases: enum.Enum

An enumeration.

NoIcon = 0
Information = 1
Warning = 2
Critical = 3
Question = 4
Ignore = 1048576
IgnoreMask = 4
Information = 1
InvalidRole = -1
LastButton = 134217728
No = 65536
NoAll = 131072
NoButton = 0
NoIcon = 0
NoRole = 6
NoToAll = 131072
Ok = 1024
Open = 8192
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
Question = 4
RejectRole = 1
Rejected = 0
class RenderFlag(value)

Bases: enum.Flag

An enumeration.

DrawWindowBackground = 1
DrawChildren = 2
IgnoreMask = 4
Reset = 67108864
ResetRole = 7
RestoreDefaults = 134217728
Retry = 524288
STRINGED_RESPONSES = {True: 'TRUE_RESPONSE', False: 'FALSE_RESPONSE', None: 'NONE_RESPONSE'}
Save = 2048
SaveAll = 4096
class StandardButton(value)

Bases: enum.IntFlag

An enumeration.

NoButton = 0
Ok = 1024
Save = 2048
SaveAll = 4096
Open = 8192
Yes = 16384
YesToAll = 32768
No = 65536
NoToAll = 131072
Abort = 262144
Retry = 524288
Ignore = 1048576
Close = 2097152
Cancel = 4194304
Discard = 8388608
Help = 16777216
Apply = 33554432
Reset = 67108864
RestoreDefaults = 134217728
FirstButton = 1024
LastButton = 134217728
YesAll = 32768
NoAll = 131072
Default = 256
Escape = 512
FlagMask = 768
ButtonMask = 4294966527
TYPED_RESPONSES = {'FALSE_RESPONSE': False, 'NONE_RESPONSE': None, 'TRUE_RESPONSE': True}
Warning = 2
Yes = 16384
YesAll = 32768
YesRole = 5
YesToAll = 32768
about(parent: QWidget, caption: str, text: str)
aboutQt(parent: QWidget, title: str = '')
accept(self)
acceptDrops(self) → bool
accepted

accepted(self) [signal]

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])
addButton(self, button: QAbstractButton, role: QMessageBox.ButtonRole)
addButton(self, text: str, role: QMessageBox.ButtonRole) → QPushButton
addButton(self, button: QMessageBox.StandardButton) → QPushButton
adjustSize(self)
autoFillBackground(self) → bool
backgroundRole(self) → QPalette.ColorRole
baseSize(self) → QSize
blockSignals(self, b: bool) → bool
button(self, which: QMessageBox.StandardButton) → QAbstractButton
buttonClicked

buttonClicked(self, button: QAbstractButton) [signal]

buttonRole(self, button: QAbstractButton) → QMessageBox.ButtonRole
buttons(self) → List[QAbstractButton]
changeEvent(self, a0: QEvent)
checkBox(self) → QCheckBox
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)
clickedButton(self) → QAbstractButton
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
critical(parent: QWidget, title: str, text: str, buttons: QMessageBox.StandardButton = QMessageBox.Ok, defaultButton: QMessageBox.StandardButton = QMessageBox.NoButton) → QMessageBox.StandardButton
cursor(self) → QCursor
customContextMenuRequested

customContextMenuRequested(self, pos: QPoint) [signal]

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

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

detailedText(self) → str
devType(self) → int
devicePixelRatio(self) → float
devicePixelRatioF(self) → float
devicePixelRatioFScale() → float
disconnect(a0: QMetaObject.Connection) → bool
disconnect(self) → None
disconnectNotify(self, signal: QMetaMethod)
done(self, a0: int)
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)
escapeButton(self) → QAbstractButton
event(self, e: QEvent) → bool
eventFilter(self, a0: QObject, a1: QEvent) → bool
exec(self) → int
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]
finished

finished(self, result: int) [signal]

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
forgetResponse()
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
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)
icon(self) → QMessageBox.Icon
iconPixmap(self) → QPixmap
information(parent: QWidget, title: str, text: str, buttons: QMessageBox.StandardButton = QMessageBox.Ok, defaultButton: QMessageBox.StandardButton = QMessageBox.NoButton) → QMessageBox.StandardButton
informativeText(self) → str
inherits(self, classname: str) → bool
initPainter(self, painter: QPainter)
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
isSizeGripEnabled(self) → 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)
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
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]

open(self)
open(self, slot: PYQT_SLOT) → None
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(parent: QWidget, title: str, text: str, buttons: QMessageBox.StandardButton = QMessageBox.StandardButtons(QMessageBox.Yes | QMessageBox.No), defaultButton: QMessageBox.StandardButton = QMessageBox.NoButton) → QMessageBox.StandardButton
raise_(self)
receivers(self, signal: PYQT_SIGNAL) → int
rect(self) → QRect
reject(self)
rejected

rejected(self) [signal]

releaseKeyboard(self)
releaseMouse(self)
releaseShortcut(self, id: int)
removeAction(self, action: QAction)
removeButton(self, button: QAbstractButton)
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(self, a0: QResizeEvent)
restoreGeometry(self, geometry: QByteArray) → bool
result(self) → int
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
setCheckBox(self, cb: QCheckBox)
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])
setDefaultButton(self, button: QPushButton)
setDefaultButton(self, button: QMessageBox.StandardButton) → None
setDetailedText(self, text: str)
setDisabled(self, a0: bool)
setEnabled(self, a0: bool)
setEscapeButton(self, button: QAbstractButton)
setEscapeButton(self, button: QMessageBox.StandardButton) → None
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, a0: QMessageBox.Icon)
setIconPixmap(self, a0: QPixmap)
setInformativeText(self, text: str)
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)
setModal(self, modal: bool)
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
setResult(self, r: int)
setScreen(self, a0: QScreen)
setShortcutAutoRepeat(self, id: int, enabled: bool = True)
setShortcutEnabled(self, id: int, enabled: bool = True)
setSizeGripEnabled(self, a0: bool)
setSizeIncrement(self, w: int, h: int)
setSizeIncrement(self, s: QSize) → None
setSizePolicy(self, a0: QSizePolicy)
setSizePolicy(self, hor: QSizePolicy.Policy, ver: QSizePolicy.Policy) → None
setStandardButtons(self, buttons: QMessageBox.StandardButton)
setStatusTip(self, a0: str)
setStyle(self, a0: QStyle)
setStyleSheet(self, styleSheet: str)
setTabOrder(a0: QWidget, a1: QWidget)
setTabletTracking(self, enable: bool)
setText(self, a0: str)
setTextFormat(self, a0: Qt.TextFormat)
setTextInteractionFlags(self, flags: Qt.TextInteractionFlag)
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, title: str)
sharedPainter(self) → QPainter
show(self)
showEvent(self, a0: QShowEvent)
showFullScreen(self)
showMaximized(self)
showMinimized(self)
showNormal(self)
signalsBlocked(self) → bool
size(self) → QSize
sizeHint(self) → QSize
sizeIncrement(self) → QSize
sizePolicy(self) → QSizePolicy
stackUnder(self, a0: QWidget)
standardButton(self, button: QAbstractButton) → QMessageBox.StandardButton
standardButtons(self) → QMessageBox.StandardButton
standardIcon(icon: QMessageBox.Icon) → QPixmap
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
textFormat(self) → Qt.TextFormat
textInteractionFlags(self) → Qt.TextInteractionFlag
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(parent: QWidget, title: str, text: str, buttons: QMessageBox.StandardButton = QMessageBox.Ok, defaultButton: QMessageBox.StandardButton = QMessageBox.NoButton) → QMessageBox.StandardButton
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
schrodinger.ui.qt.forcefield.forcefield.validate_opls_dir(opls_dir, parent=None, incompatible_params_msg='<html><p>Your customizations\n        <a style="text-decoration:none;color:#3D3DF9;" href="opls_path">(path)</a>\n        are either unavailable or incompatible with the OPLS4 force\n        field currently in use in Schrödinger suite. New custom parameters are\n        needed to accurately model your structures.</p>\n        <p>You may run this job without customizations, but we recommend\n        that you cancel now and generate the new parameters. Use the Force\n        Field Builder, available from a Customize button on your panel or\n        from the Task Tool.</p>', allow_default_dialog=True, with_gui=True)

Determine whether the automatically upgraded OPLS_DIR is valid.

Display a message box to inform the user whether an automatic upgrade was performed if with_gui is True.

If the OPLS dir remains invalid and allow_default_dialog is True a dialog allowing the user to use the default OPLS dir is presented if with_gui is True.

Parameters

  • opls_dir (str or None) – the opls directory path or None

  • parent (QtWidgets.QtWidget) – the QtWidget used to post dialogs

  • incompatible_params_msg (str) – the message to display when incompatible parameters are found. Default is for ValidateOplsDirMessageBox to use FFS_INCOMPATIBLE_PARAMS_MSG.

  • allow_default_dialog (bool) – whether the user may be presented with the ValidateOplsDirMessageBox allowing them to run with the default OPLS dir. This is ignored if with_gui is False.

  • with_gui (bool) – whether to show any GUI components while validating

Returns

the validation result

Return type

OPLSDirResult

schrodinger.ui.qt.forcefield.forcefield.get_project_preference_custom_opls_path()

Returns project specific opls directory.

Returns

path to custom OPLS parameters stored in the project-specific preferences

Return type

str

schrodinger.ui.qt.forcefield.forcefield.set_project_preference_custom_opls_path(project_opls_path)

Sets project specific opls custom paramteres path. :param project_opls_path: current project oplsdir path :type project_opls_path: str