schrodinger.application.jaguar.gui.tabs.theory_tab module¶
-
class
schrodinger.application.jaguar.gui.tabs.theory_tab.
TheoryTab
(parent, input_selector=None)¶ Bases:
schrodinger.application.jaguar.gui.tabs.base_tab.BaseTab
A tab for selecting the level of theory.
Variables: - method_changed (
PyQt5.QtCore.pyqtSignal
) – A signal emitted when the theory level or DFT functional is changed - spinTreatmentChanged (
PyQt5.QtCore.pyqtSignal
) – A signal emitted when the spin treatment changes. No arguments are emitted. Note that this signal is not emitted when the theory level changes from DFT to HF, even if that results in a change in the state of the spin unrestricted checkbox. The theory_level_changed signal will be emitted in those cases, however, and the state of the spin unrestricted checkbox can be queried viagetSpinUnrestricted
. - excited_state_changed (
PyQt5.QtCore.pyqtSignal
) – A signal emitted when the state of the ‘Excited state’ checkbox changes. No arguments are emitted. The state of the excited state checkbox can be queried viagetExcitedState
. - hamiltonianChanged (
PyQt5.QtCore.pyqtSignal
) – A signal emitted when the Hamiltonian changes. No arguments are emitted. The current Hamiltonian can be queried viagetHamiltonian
. - THEORY_INDICES (dict) – A dictionary of {index in the theory combo box: theory name}. Note that this combo box is populated in the ui file, so this dictionary must agree with the ui file.
- THEORY_TO_INDEX (dict) – A dictionary of {theory name: index in the theory
drop down} (i.e. the reverse of
THEORY_INDICES
) - CORE_LOCALIZATION_METHODS – An OrderedDict of {localization method: mmjag keyword value} used to populate the core localization combo box.
- VALENCE_LOCALIZATION_METHODS (
collections.OrderedDict
) – An OrderedDict of {localization method: mmjag keyword value} used to populate the valence localization combo box. - RESONANCE – An OrderedDict of {resonance method: mmjag keyword value} used to populate the resonance combo box.
- DFT_OTHER (tuple) –
A tuple of DFT functionals user to populate the other functionals combo box. Each tuple element should be either:
- a tuple of (name to display in the combo box, dftname keyword value)
- a string if the name to display in the combo box is the same as the dftname keyword value
- LMP2_KEYWORDS (frozenset) – A set of keywords that may only appear if the level
of theory is LMP2. This set is used in
loadSettings
for validation purposes. - DFT_OR_HF_KEYWORDS (frozenset) – A set of keywords that may only appear if the
level of theory is HF or DFT. This set is used in
loadSettings
for validation purposes. - DFT_GRID_KEYWORDS (frozenset) – A set of keywords that correspond to DFT grid
density. This set is used in
loadSettings
for validation purposes. - DFT_ONLY_KEYWORDS (frozenset) – A set of keywords that may only appear if the level
of theory is DFT. This set is used in
loadSettings
for validation purposes. Note that keywords inDFT_GRID_KEYWORDS
do not need to be repeated here. - GRID_DENSITY (
collections.OrderedDict
) – An OrderedDict of {grid density name: (gdftmed value, gdftfine value, gdftgrad value)} used to populate the grid density combo box. - GRID_DENSITY_REV (
collections.OrderedDict
) – An OrderedDict of {(gdftmed value, gdftfine value, gdftgrad value): grid density name} (i.e. the reverse ofGRID_DENSITY
) - DFT_RECOMMENDED_FUNCS – An ordered dict of {category name: list of functionals} mapping the category name for recommended functionals to a list of DFT functional names in that category.
- EXCITED_STATE_CB_TEXT (str) – Text that will be shown for the excited state check box.
-
NAME
= 'Theory'¶
-
HELP_TOPIC
= 'JAGUAR_TOPIC_THEORY_FOLDER'¶
-
UI_MODULES
= (<module 'schrodinger.application.jaguar.gui.ui.theory_tab_ui' from '/scr/buildbot/savedbuilds/2018-4/NB/build-145/internal/lib/python3.6/site-packages/schrodinger/application/jaguar/gui/ui/theory_tab_ui.py'>,)¶
-
THEORY_COMBO_DFT
= 0¶
-
THEORY_COMBO_HF
= 1¶
-
THEORY_COMBO_LMP2
= 2¶
-
THEORY_INDICES
= {0: 'DFT', 1: 'HF', 2: 'LMP2'}¶
-
THEORY_TO_INDEX
= {'DFT': 0, 'HF': 1, 'LMP2': 2}¶
-
CORE_LOCALIZATION_METHODS
= {'Boys': 1, 'None': 0, 'Pipek-Mezey': 2, 'Pipek-Mezey (alt)': 3}¶
-
VALENCE_LOCALIZATION_METHODS
= {'Boys': 1, 'Pipek-Mezey': 2, 'Pipek-Mezey (alt)': 3}¶
-
RESONANCE
= {'Full delocalization': 2, 'None': 0, 'Partial delocalization': 1}¶
-
DFT_RECOMMENDED_FUNCS
= {'A posteriori-corrected': ('B3LYP-D3', 'B3LYP-MM', 'B97-D3', 'M06-2X-D3', 'PW6B95-D3'), 'Gradient-corrected': ('BLYP', 'BP86', 'M06-L', 'OLYP', 'PBE'), 'Hybrid': ('B3LYP', 'B3PW91', 'M06', 'M06-2X', 'PBE0'), 'LDA': ('SVWN5',), 'Long range-corrected': ('CAM-B3LYP', 'M11', 'wB97', 'wB97x', 'wPBE')}¶
-
DFT_OTHER
= ('B1B95', 'B1B95-D3', 'B3LYP-LOC', 'B3P86', 'B3PW91-D3', 'B97-1', 'B97-D', 'B98', 'BHandH', 'BHandHLYP', 'BLYP-D3', 'BNL', 'BP86-D3', 'BP86-VWN5', 'BPW91', 'CAM-B3LYP-D3', 'GAM', ('Hartree-Fock-Slater', 'HFS'), 'HCTH407', 'HSE03', 'HSE06', 'LRC-BLYP', 'M05', 'M05-2X', 'M05-2X-D3', 'M05-D3', 'M06-D3', 'M06-HF', 'M06-HF-D3', 'M08-HX', 'M08-SO', 'M11-L', 'MN12-L', 'MN15-L', 'MN15', 'MPW1K', 'MPW1PW91', 'MPWB1K-D3', 'N12', 'O3LYP', 'OLYP-D3', 'PBE-D3', 'PBE-ulg', 'PBE0-D3', 'PW6B95', 'PWB6K', 'PWPW91', 'SB98', 'SVWN', 'uPBE', 'uPBE0', 'wB97X-D', 'wPBE-D3', 'wPBEh', 'X3LYP', 'Xalpha')¶
-
LMP2_KEYWORDS
= frozenset({'iheter', 'loclmp2c', 'mp2', 'ireson', 'loclmp2v'})¶
-
DFT_OR_HF_KEYWORDS
= frozenset({'icis', 'iuhf', 'nroot', 'maxciit'})¶
-
DFT_GRID_KEYWORDS
= frozenset({'gdftmed', 'gdftfine', 'gdftgrad'})¶
-
DFT_ONLY_KEYWORDS
= frozenset({'idft', 'dftname'})¶
-
GRID_DENSITY
= {'Fine': (-13, -13, -13), 'Maximum': (-14, -14, -14), 'Medium': (-10, -11, -12)}¶
-
GRID_DENSITY_REV
= {(-14, -14, -14): 'Maximum', (-13, -13, -13): 'Fine', (-10, -11, -12): 'Medium'}¶
-
EXCITED_STATE_TYPES
= {'Singlet': (1, 0), 'Singlet & Triplet': (1, 1), 'Triplet': (0, 1)}¶
-
HAMILTONIAN
= {'Nonrelativistic': '', 'Scalar ZORA (relativistic)': 'zora-1c'}¶
-
EXCITED_STATE_CB_TEXT
= 'Excited state (TDDFT)'¶
-
method_changed
¶
-
spinTreatmentChanged
¶
-
excited_state_changed
¶
-
hamiltonianChanged
¶
-
setup
()¶ Perform tab specific initialization. This function should be defined in subclasses if initialization is needed.
-
getDefaultKeywords
()¶ The mmjag default DFT functional name is “”, which would cause a HF level of theory. Instead, set a default functional of B3LYP-D3.
Returns: A keyword dictionary with B3LYP-D3 set Return type: dict
-
getTheoryLevel
()¶ Get the current theory level
Returns: The current theory level. Will be one of: “DFT”, “HF”, or “LMP2” Return type: str
-
getMethod
()¶ Get the current method. If the level of theory is DFT, the method is the functional (ex. “B3LYP” or “PWB6K”). For all other levels of theory, the method is the level of theory (“HF” or “LMP2”).
Returns: The current method Return type: str
-
getFunctional
()¶ Get the current DFT functional (ex. “B3LYP” or “PWB6K”). If the theory level is not DFT, then None will be returned.
Returns: The current DFT functional or None Return type: str or NoneType
-
getSpinTreatment
()¶ Return whether spin unrestricted check box is checked or not
Returns: If DFT or HF is currently selected, returns the state of the spin unrestricted checkbox. If LMP2 is currently selected (which has no spin unrestricted check box), returns None. Return type: bool or NoneType
-
getExcitedState
()¶ Return whether excited state check box is checked or not
Returns: If DFT or HF is currently selected, returns the state of the excited state checkbox. If LMP2 is currently selected (which has no spin unrestricted check box), returns None. Return type: bool or NoneType
-
getHamiltonian
()¶ Return the current Hamiltonian setting
Returns: The current Hamiltonian setting Return type: str
-
getMmJagKeywords
()¶ Return all keywords that should be put into the mmjag handle. This function should be defined in subclasses.
Returns: All keywords that should be put into the mmjag handle Return type: dict Raises: schrodinger.application.jaguar.gui.utils.JaguarSettingError – If any settings are invalid.
-
loadSettings
(jag_input)¶ Restore tab settings from mmjag keywords. This function should be defined in subclasses.
Parameters: jag_input ( schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar settings to base the tab settings on
-
DrawChildren
= 2¶
-
DrawWindowBackground
= 1¶
-
IgnoreMask
= 4¶
-
class
PaintDeviceMetric
¶ 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.QtGui', '__dict__': <attribute '__dict__' of 'PaintDeviceMetric' objects>, '__doc__': None, '__reduce__': <method '_pickle_enum' of 'PaintDeviceMetric' 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.QtGui'¶
-
__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.
-
-
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
¶ 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.QtWidgets', '__or__': <slot wrapper '__or__' of 'RenderFlag' objects>, '__ror__': <slot wrapper '__ror__' of 'RenderFlag' objects>, '__dict__': <attribute '__dict__' of 'RenderFlag' objects>, '__doc__': None, '__reduce__': <method '_pickle_enum' of 'RenderFlag' 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.QtWidgets'¶
-
__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.
-
-
class
RenderFlags
¶ Bases:
sip.simplewrapper
QWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) QWidget.RenderFlags(QWidget.RenderFlags)
-
__and__
¶ Return self&value.
-
__bool__
¶ self != 0
-
__class__
¶ alias of
sip.wrappertype
-
__delattr__
¶ Implement delattr(self, name).
-
__dict__
= mappingproxy({'__module__': 'PyQt5.QtWidgets', '__hash__': <slot wrapper '__hash__' of 'RenderFlags' objects>, '__lt__': <slot wrapper '__lt__' of 'RenderFlags' objects>, '__le__': <slot wrapper '__le__' of 'RenderFlags' objects>, '__eq__': <slot wrapper '__eq__' of 'RenderFlags' objects>, '__ne__': <slot wrapper '__ne__' of 'RenderFlags' objects>, '__gt__': <slot wrapper '__gt__' of 'RenderFlags' objects>, '__ge__': <slot wrapper '__ge__' of 'RenderFlags' objects>, '__bool__': <slot wrapper '__bool__' of 'RenderFlags' objects>, '__invert__': <slot wrapper '__invert__' of 'RenderFlags' objects>, '__and__': <slot wrapper '__and__' of 'RenderFlags' objects>, '__rand__': <slot wrapper '__rand__' of 'RenderFlags' objects>, '__xor__': <slot wrapper '__xor__' of 'RenderFlags' objects>, '__rxor__': <slot wrapper '__rxor__' of 'RenderFlags' objects>, '__or__': <slot wrapper '__or__' of 'RenderFlags' objects>, '__ror__': <slot wrapper '__ror__' of 'RenderFlags' objects>, '__int__': <slot wrapper '__int__' of 'RenderFlags' objects>, '__iand__': <slot wrapper '__iand__' of 'RenderFlags' objects>, '__ixor__': <slot wrapper '__ixor__' of 'RenderFlags' objects>, '__ior__': <slot wrapper '__ior__' of 'RenderFlags' objects>, '__weakref__': <attribute '__weakref__' of 'RenderFlags' objects>, '__doc__': 'QWidget.RenderFlags()\nQWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag])\nQWidget.RenderFlags(QWidget.RenderFlags)'})¶
-
__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).
-
__iand__
¶ Return self&=value.
-
__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
-
__ior__
¶ Return self|=value.
-
__ixor__
¶ Return self^=value.
-
__le__
¶ Return self<=value.
-
__lt__
¶ Return self<value.
-
__module__
= 'PyQt5.QtWidgets'¶
-
__ne__
¶ Return self!=value.
-
__new__
()¶ Create and return a new object. See help(type) for accurate signature.
-
__or__
¶ Return self|value.
-
__rand__
¶ Return value&self.
-
__reduce__
()¶ helper for pickle
-
__reduce_ex__
()¶ helper for pickle
-
__repr__
¶ Return repr(self).
-
__ror__
¶ Return value|self.
-
__rxor__
¶ Return value^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)
-
__xor__
¶ Return self^value.
-
-
__class__
¶ alias of
sip.wrappertype
-
__delattr__
¶ Implement delattr(self, name).
-
__dict__
= mappingproxy({'__module__': 'schrodinger.application.jaguar.gui.tabs.theory_tab', '__doc__': "\n A tab for selecting the level of theory.\n\n :cvar method_changed: A signal emitted when the theory level or DFT\n functional is changed\n :vartype method_changed: `PyQt5.QtCore.pyqtSignal`\n\n :cvar spinTreatmentChanged: A signal emitted when the spin treatment\n changes. No arguments are emitted. Note that this signal is not emitted\n when the theory level changes from DFT to HF, even if that results in a\n change in the state of the spin unrestricted checkbox. The\n theory_level_changed signal will be emitted in those cases, however, and the\n state of the spin unrestricted checkbox can be queried via\n `getSpinUnrestricted`.\n :vartype spinTreatmentChanged: `PyQt5.QtCore.pyqtSignal`\n\n :cvar excited_state_changed: A signal emitted when the state of the\n 'Excited state' checkbox changes. No arguments are emitted. The state\n of the excited state checkbox can be queried via `getExcitedState`.\n :vartype excited_state_changed: `PyQt5.QtCore.pyqtSignal`\n\n :cvar hamiltonianChanged: A signal emitted when the Hamiltonian changes. No\n arguments are emitted. The current Hamiltonian can be queried via\n `getHamiltonian`.\n :vartype hamiltonianChanged: `PyQt5.QtCore.pyqtSignal`\n\n :cvar THEORY_INDICES: A dictionary of {index in the theory combo box: theory\n name}. Note that this combo box is populated in the ui file, so this\n dictionary must agree with the ui file.\n :vartype THEORY_INDICES: dict\n\n :cvar THEORY_TO_INDEX: A dictionary of {theory name: index in the theory\n drop down} (i.e. the reverse of `THEORY_INDICES`)\n :vartype THEORY_TO_INDEX: dict\n\n :cvar CORE_LOCALIZATION_METHODS: An OrderedDict of {localization method:\n mmjag keyword value} used to populate the core localization combo box.\n :type CORE_LOCALIZATION_METHOD: `collections.OrderedDict`\n\n :cvar VALENCE_LOCALIZATION_METHODS: An OrderedDict of {localization method:\n mmjag keyword value} used to populate the valence localization combo box.\n :vartype VALENCE_LOCALIZATION_METHODS: `collections.OrderedDict`\n\n :cvar RESONANCE: An OrderedDict of {resonance method: mmjag keyword value}\n used to populate the resonance combo box.\n :type CORE_LOCALIZATION_METHOD: `collections.OrderedDict`\n\n :cvar DFT_OTHER: A tuple of DFT functionals user to populate the other\n functionals combo box. Each tuple element should be either:\n - a tuple of (name to display in the combo box, dftname keyword value)\n - a string if the name to display in the combo box is the same as the\n dftname keyword value\n :vartype DFT_OTHER: tuple\n\n :cvar LMP2_KEYWORDS: A set of keywords that may only appear if the level\n of theory is LMP2. This set is used in `loadSettings` for validation\n purposes.\n :vartype LMP2_KEYWORDS: frozenset\n\n :cvar DFT_OR_HF_KEYWORDS: A set of keywords that may only appear if the\n level of theory is HF or DFT. This set is used in `loadSettings` for\n validation purposes.\n :vartype DFT_OR_HF_KEYWORDS: frozenset\n\n :cvar DFT_GRID_KEYWORDS: A set of keywords that correspond to DFT grid\n density. This set is used in `loadSettings` for validation purposes.\n :vartype DFT_GRID_KEYWORDS: frozenset\n\n :cvar DFT_ONLY_KEYWORDS: A set of keywords that may only appear if the level\n of theory is DFT. This set is used in `loadSettings` for validation\n purposes. Note that keywords in `DFT_GRID_KEYWORDS` do not need to be\n repeated here.\n :vartype DFT_ONLY_KEYWORDS: frozenset\n\n :cvar GRID_DENSITY: An OrderedDict of {grid density name: (gdftmed value,\n gdftfine value, gdftgrad value)} used to populate the grid density combo\n box.\n :vartype GRID_DENSITY: `collections.OrderedDict`\n\n :cvar GRID_DENSITY_REV: An OrderedDict of {(gdftmed value, gdftfine value,\n gdftgrad value): grid density name} (i.e. the reverse of `GRID_DENSITY`)\n :vartype GRID_DENSITY_REV: `collections.OrderedDict`\n\n :cvar DFT_RECOMMENDED_FUNCS: An ordered dict of {category name: list of\n functionals} mapping the category name for recommended functionals to a list\n of DFT functional names in that category.\n :type DFT_FUNC: `collections.OrderedDict`\n\n :cvar EXCITED_STATE_CB_TEXT: Text that will be shown for the excited state\n check box.\n :vartype EXCITED_STATE_CB_TEXT: str\n ", 'NAME': 'Theory', 'HELP_TOPIC': 'JAGUAR_TOPIC_THEORY_FOLDER', 'UI_MODULES': (<module 'schrodinger.application.jaguar.gui.ui.theory_tab_ui' from '/scr/buildbot/savedbuilds/2018-4/NB/build-145/internal/lib/python3.6/site-packages/schrodinger/application/jaguar/gui/ui/theory_tab_ui.py'>,), 'THEORY_COMBO_DFT': 0, 'THEORY_COMBO_HF': 1, 'THEORY_COMBO_LMP2': 2, 'THEORY_INDICES': {0: 'DFT', 1: 'HF', 2: 'LMP2'}, 'THEORY_TO_INDEX': {'DFT': 0, 'HF': 1, 'LMP2': 2}, 'CORE_LOCALIZATION_METHODS': OrderedDict([('None', 0), ('Pipek-Mezey', 2), ('Boys', 1), ('Pipek-Mezey (alt)', 3)]), 'VALENCE_LOCALIZATION_METHODS': OrderedDict([('Pipek-Mezey', 2), ('Boys', 1), ('Pipek-Mezey (alt)', 3)]), 'RESONANCE': OrderedDict([('None', 0), ('Partial delocalization', 1), ('Full delocalization', 2)]), 'DFT_RECOMMENDED_FUNCS': OrderedDict([('Hybrid', ('B3LYP', 'B3PW91', 'M06', 'M06-2X', 'PBE0')), ('Gradient-corrected', ('BLYP', 'BP86', 'M06-L', 'OLYP', 'PBE')), ('LDA', ('SVWN5',)), ('A posteriori-corrected', ('B3LYP-D3', 'B3LYP-MM', 'B97-D3', 'M06-2X-D3', 'PW6B95-D3')), ('Long range-corrected', ('CAM-B3LYP', 'M11', 'wB97', 'wB97x', 'wPBE'))]), 'DFT_OTHER': ('B1B95', 'B1B95-D3', 'B3LYP-LOC', 'B3P86', 'B3PW91-D3', 'B97-1', 'B97-D', 'B98', 'BHandH', 'BHandHLYP', 'BLYP-D3', 'BNL', 'BP86-D3', 'BP86-VWN5', 'BPW91', 'CAM-B3LYP-D3', 'GAM', ('Hartree-Fock-Slater', 'HFS'), 'HCTH407', 'HSE03', 'HSE06', 'LRC-BLYP', 'M05', 'M05-2X', 'M05-2X-D3', 'M05-D3', 'M06-D3', 'M06-HF', 'M06-HF-D3', 'M08-HX', 'M08-SO', 'M11-L', 'MN12-L', 'MN15-L', 'MN15', 'MPW1K', 'MPW1PW91', 'MPWB1K-D3', 'N12', 'O3LYP', 'OLYP-D3', 'PBE-D3', 'PBE-ulg', 'PBE0-D3', 'PW6B95', 'PWB6K', 'PWPW91', 'SB98', 'SVWN', 'uPBE', 'uPBE0', 'wB97X-D', 'wPBE-D3', 'wPBEh', 'X3LYP', 'Xalpha'), 'LMP2_KEYWORDS': frozenset({'iheter', 'loclmp2c', 'mp2', 'ireson', 'loclmp2v'}), 'DFT_OR_HF_KEYWORDS': frozenset({'icis', 'iuhf', 'nroot', 'maxciit'}), 'DFT_GRID_KEYWORDS': frozenset({'gdftmed', 'gdftfine', 'gdftgrad'}), 'DFT_ONLY_KEYWORDS': frozenset({'idft', 'dftname'}), 'GRID_DENSITY': OrderedDict([('Medium', (-10, -11, -12)), ('Fine', (-13, -13, -13)), ('Maximum', (-14, -14, -14))]), 'GRID_DENSITY_REV': {(-10, -11, -12): 'Medium', (-13, -13, -13): 'Fine', (-14, -14, -14): 'Maximum'}, 'EXCITED_STATE_TYPES': OrderedDict([('Singlet', (1, 0)), ('Triplet', (0, 1)), ('Singlet & Triplet', (1, 1))]), 'HAMILTONIAN': OrderedDict([('Nonrelativistic', ''), ('Scalar ZORA (relativistic)', 'zora-1c')]), 'EXCITED_STATE_CB_TEXT': 'Excited state (TDDFT)', 'method_changed': <unbound PYQT_SIGNAL TheoryTab.method_changed[]>, 'spinTreatmentChanged': <unbound PYQT_SIGNAL TheoryTab.spinTreatmentChanged[]>, 'excited_state_changed': <unbound PYQT_SIGNAL TheoryTab.excited_state_changed[]>, 'hamiltonianChanged': <unbound PYQT_SIGNAL TheoryTab.hamiltonianChanged[]>, 'setup': <function TheoryTab.setup>, 'getDefaultKeywords': <function TheoryTab.getDefaultKeywords>, '_configureDftRecommended': <function TheoryTab._configureDftRecommended>, '_populateExcitedStates': <function TheoryTab._populateExcitedStates>, '_populateDftOther': <function TheoryTab._populateDftOther>, '_populateLmp2Combos': <function TheoryTab._populateLmp2Combos>, '_populateGridDensity': <function TheoryTab._populateGridDensity>, 'getTheoryLevel': <function TheoryTab.getTheoryLevel>, 'getMethod': <function TheoryTab.getMethod>, 'getFunctional': <function TheoryTab.getFunctional>, '_getDftFunctional': <function TheoryTab._getDftFunctional>, 'getSpinTreatment': <function TheoryTab.getSpinTreatment>, 'getExcitedState': <function TheoryTab.getExcitedState>, 'getHamiltonian': <function TheoryTab.getHamiltonian>, 'getMmJagKeywords': <function TheoryTab.getMmJagKeywords>, '_getGridKeywords': <function TheoryTab._getGridKeywords>, '_getSpinAndExcitedStateKeywords': <function TheoryTab._getSpinAndExcitedStateKeywords>, '_getLmp2Keywords': <function TheoryTab._getLmp2Keywords>, 'loadSettings': <function TheoryTab.loadSettings>, '_checkSettings': <function TheoryTab._checkSettings>, '_determineTheoryLevel': <function TheoryTab._determineTheoryLevel>, '_loadAndResetSpinAndExcited': <function TheoryTab._loadAndResetSpinAndExcited>, '_loadSpinAndExcited': <function TheoryTab._loadSpinAndExcited>, '_loadAndResetFunctional': <function TheoryTab._loadAndResetFunctional>, '_loadFunctional': <function TheoryTab._loadFunctional>, '_setFunctional': <function TheoryTab._setFunctional>, '_loadGridDensity': <function TheoryTab._loadGridDensity>, '_loadLmp2Settings': <function TheoryTab._loadLmp2Settings>, '_loadHamiltonianSettings': <function TheoryTab._loadHamiltonianSettings>, '_lmp2AndZora': <function TheoryTab._lmp2AndZora>, '_hamiltonianChanged': <function TheoryTab._hamiltonianChanged>, '_levelOfTheoryChanged': <function TheoryTab._levelOfTheoryChanged>})¶
-
__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, input_selector=None)¶ Perform common tab initialization. All tab specific initialization should go in setup().
Parameters: - parent (
PyQt5.QtWidgets.QWidget
) – The Qt parent widget - input_selector (
schrodinger.ui.qt.input_selector.InputSelector
) – The panel’s input selector widget, if available.
- parent (
-
__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.tabs.theory_tab'¶
-
__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)
-
acceptDrops
(self) → bool¶
-
accessibleDescription
(self) → str¶
-
accessibleName
(self) → str¶
-
actionEvent
(self, QActionEvent)¶
-
actions
(self) → List[QAction]¶
-
activate
()¶ This function will be called whenever the user selects this tab. Subclasses can override it if necessary to, e.g., activate picking.
-
activateWindow
(self)¶
-
addAction
(self, QAction)¶
-
addActions
(self, object)¶
-
adjustSize
(self)¶
-
autoFillBackground
(self) → bool¶
-
backgroundRole
(self) → QPalette.ColorRole¶
-
baseSize
(self) → QSize¶
-
blockSignals
(self, bool) → bool¶
-
changeEvent
(self, QEvent)¶
-
childAt
(self, QPoint) → QWidget¶ childAt(self, int, int) -> QWidget
-
childEvent
(self, QChildEvent)¶
-
children
(self) → object¶
-
childrenRect
(self) → QRect¶
-
childrenRegion
(self) → QRegion¶
-
clearFocus
(self)¶
-
clearMask
(self)¶
-
close
(self) → bool¶
-
closeEvent
(self, QCloseEvent)¶
-
colorCount
(self) → int¶
-
connectNotify
(self, QMetaMethod)¶
-
contentsMargins
(self) → QMargins¶
-
contentsRect
(self) → QRect¶
-
contextMenuEvent
(self, QContextMenuEvent)¶
-
contextMenuPolicy
(self) → Qt.ContextMenuPolicy¶
-
create
(self, window: sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)¶
-
createWindowContainer
(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) → QWidget¶
-
cursor
(self) → QCursor¶
-
customContextMenuRequested
¶ customContextMenuRequested(self, QPoint) [signal]
-
customEvent
(self, QEvent)¶
-
deactivate
()¶ This function will be called whenever the user selects a different tab. Subclasses can override it if necessary to, e.g., deactivate picking.
-
deleteLater
(self)¶
-
depth
(self) → int¶
-
destroy
(self, destroyWindow: bool = True, destroySubWindows: bool = True)¶
-
destroyed
¶ destroyed(self, QObject = None) [signal]
-
devType
(self) → int¶
-
devicePixelRatio
(self) → int¶
-
devicePixelRatioF
(self) → float¶
-
devicePixelRatioFScale
() → float¶
-
disconnect
(self)¶
-
disconnectNotify
(self, QMetaMethod)¶
-
dragEnterEvent
(self, QDragEnterEvent)¶
-
dragLeaveEvent
(self, QDragLeaveEvent)¶
-
dragMoveEvent
(self, QDragMoveEvent)¶
-
dropEvent
(self, QDropEvent)¶
-
dumpObjectInfo
(self)¶
-
dumpObjectTree
(self)¶
-
dynamicPropertyNames
(self) → object¶
-
effectiveWinId
(self) → sip.voidptr¶
-
ensurePolished
(self)¶
-
enterEvent
(self, QEvent)¶
-
error
(msg)¶ Display an error dialog with the specified message
Parameters: msg (str) – The message to include in the error dialog
-
event
(self, QEvent) → bool¶
-
eventFilter
(self, QObject, QEvent) → bool¶
-
find
(sip.voidptr) → QWidget¶
-
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]
-
focusInEvent
(self, QFocusEvent)¶
-
focusNextChild
(self) → bool¶
-
focusNextPrevChild
(self, bool) → bool¶
-
focusOutEvent
(self, 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¶
-
getContentsMargins
(self) → Tuple[int, int, int, int]¶
-
grab
(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(-1, -1))) → QPixmap¶
-
grabGesture
(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())¶
-
grabKeyboard
(self)¶
-
grabMouse
(self)¶ grabMouse(self, Union[QCursor, Qt.CursorShape])
-
grabShortcut
(self, 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, int) → int¶
-
heightMM
(self) → int¶
-
hide
(self)¶
-
hideEvent
(self, QHideEvent)¶
-
inherits
(self, str) → bool¶
-
initPainter
(self, QPainter)¶
-
inputMethodEvent
(self, QInputMethodEvent)¶
-
inputMethodHints
(self) → Qt.InputMethodHints¶
-
inputMethodQuery
(self, Qt.InputMethodQuery) → Any¶
-
insertAction
(self, QAction, QAction)¶
-
insertActions
(self, QAction, Iterable[QAction])¶
-
installEventFilter
(self, QObject)¶
-
isActiveWindow
(self) → bool¶
-
isAncestorOf
(self, QWidget) → bool¶
-
isEnabled
(self) → bool¶
-
isEnabledTo
(self, 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, QMetaMethod) → bool¶
-
isVisible
(self) → bool¶
-
isVisibleTo
(self, QWidget) → bool¶
-
isWidgetType
(self) → bool¶
-
isWindow
(self) → bool¶
-
isWindowModified
(self) → bool¶
-
isWindowType
(self) → bool¶
-
keyPressEvent
(self, QKeyEvent)¶
-
keyReleaseEvent
(self, QKeyEvent)¶
-
keyboardGrabber
() → QWidget¶
-
killTimer
(self, int)¶
-
layout
(self) → QLayout¶
-
layoutDirection
(self) → Qt.LayoutDirection¶
-
leaveEvent
(self, QEvent)¶
-
loadPerAtomSettings
(jag_input, eid=None, title=None)¶ Restore per-atom tab settings from mmjag keywords. This function should be defined in subclasses for any tabs that contain per-atom settings.
Parameters: - jag_input (
schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar settings to base the tab settings on - eid (str) – The entry id of the structure in
jag_input
- title (str) – The title of the structure in
jag_input
- jag_input (
-
locale
(self) → QLocale¶
-
logicalDpiX
(self) → int¶
-
logicalDpiY
(self) → int¶
-
lower
(self)¶
-
mapFrom
(self, QWidget, QPoint) → QPoint¶
-
mapFromGlobal
(self, QPoint) → QPoint¶
-
mapFromParent
(self, QPoint) → QPoint¶
-
mapTo
(self, QWidget, QPoint) → QPoint¶
-
mapToGlobal
(self, QPoint) → QPoint¶
-
mapToParent
(self, QPoint) → QPoint¶
-
mask
(self) → QRegion¶
-
maximumHeight
(self) → int¶
-
maximumSize
(self) → QSize¶
-
maximumWidth
(self) → int¶
-
metaObject
(self) → QMetaObject¶
-
metric
(self, QPaintDevice.PaintDeviceMetric) → int¶
-
minimumHeight
(self) → int¶
-
minimumSize
(self) → QSize¶
-
minimumSizeHint
(self) → QSize¶
-
minimumWidth
(self) → int¶
-
mouseDoubleClickEvent
(self, QMouseEvent)¶
-
mouseGrabber
() → QWidget¶
-
mouseMoveEvent
(self, QMouseEvent)¶
-
mousePressEvent
(self, QMouseEvent)¶
-
mouseReleaseEvent
(self, QMouseEvent)¶
-
move
(self, QPoint)¶ move(self, int, int)
-
moveEvent
(self, QMoveEvent)¶
-
moveToThread
(self, QThread)¶
-
nativeEvent
(self, Union[QByteArray, bytes, bytearray], sip.voidptr) → Tuple[bool, int]¶
-
nativeParentWidget
(self) → QWidget¶
-
nextInFocusChain
(self) → QWidget¶
-
normalGeometry
(self) → QRect¶
-
objectName
(self) → str¶
-
objectNameChanged
¶ objectNameChanged(self, str) [signal]
-
overrideWindowFlags
(self, Union[Qt.WindowFlags, Qt.WindowType])¶
-
overrideWindowState
(self, Union[Qt.WindowStates, Qt.WindowState])¶
-
paintEngine
(self) → QPaintEngine¶
-
paintEvent
(self, 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, 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, PYQT_SIGNAL) → int¶
-
rect
(self) → QRect¶
-
releaseKeyboard
(self)¶
-
releaseMouse
(self)¶
-
releaseShortcut
(self, int)¶
-
removeAction
(self, QAction)¶
-
removeEventFilter
(self, QObject)¶
-
render
(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))¶ render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))
-
repaint
(self)¶ repaint(self, int, int, int, int) repaint(self, QRect) repaint(self, QRegion)
-
reset
()¶ Reset the tab to its original state. Note that this function is only necessary for settings that are not stored in the mmjag handle. For mmjag settings, reset will be carried out using
loadSettings
with a defaultschrodinger.application.jaguar.input.JaguarInput
object. This function should only be defined in subclasses if there are any settings that cannot be reset vialoadSettings
.
-
resize
(self, QSize)¶ resize(self, int, int)
-
resizeEvent
(self, QResizeEvent)¶
-
restoreGeometry
(self, Union[QByteArray, bytes, bytearray]) → bool¶
-
saveGeometry
(self) → QByteArray¶
-
saveSettings
(jag_input, eid)¶ Save tab settings in jaguar handle. It is only used for settings which are not defined using keywords (typically per-atom settings). This function should be defined in subclasses for any tabs that contain per- atom settings.
Parameters: - jag_input (
schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar handle to store the tab settings in - eid (str) – The entry id of the structure in
jag_input
- jag_input (
-
scroll
(self, int, int)¶ scroll(self, int, int, QRect)
-
sender
(self) → QObject¶
-
senderSignalIndex
(self) → int¶
-
setAcceptDrops
(self, bool)¶
-
setAccessibleDescription
(self, str)¶
-
setAccessibleName
(self, str)¶
-
setAttribute
(self, Qt.WidgetAttribute, on: bool = True)¶
-
setAutoFillBackground
(self, bool)¶
-
setBackgroundRole
(self, QPalette.ColorRole)¶
-
setBaseSize
(self, int, int)¶ setBaseSize(self, QSize)
-
setContentsMargins
(self, int, int, int, int)¶ setContentsMargins(self, QMargins)
-
setContextMenuPolicy
(self, Qt.ContextMenuPolicy)¶
-
setCursor
(self, Union[QCursor, Qt.CursorShape])¶
-
setDisabled
(self, bool)¶
-
setEnabled
(self, bool)¶
-
setFixedHeight
(self, int)¶
-
setFixedSize
(self, QSize)¶ setFixedSize(self, int, int)
-
setFixedWidth
(self, int)¶
-
setFocus
(self)¶ setFocus(self, Qt.FocusReason)
-
setFocusPolicy
(self, Qt.FocusPolicy)¶
-
setFocusProxy
(self, QWidget)¶
-
setFont
(self, QFont)¶
-
setForegroundRole
(self, QPalette.ColorRole)¶
-
setGeometry
(self, QRect)¶ setGeometry(self, int, int, int, int)
-
setGraphicsEffect
(self, QGraphicsEffect)¶
-
setHidden
(self, bool)¶
-
setInputMethodHints
(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])¶
-
setLayout
(self, QLayout)¶
-
setLayoutDirection
(self, Qt.LayoutDirection)¶
-
setLocale
(self, QLocale)¶
-
setMask
(self, QBitmap)¶ setMask(self, QRegion)
-
setMaximumHeight
(self, int)¶
-
setMaximumSize
(self, int, int)¶ setMaximumSize(self, QSize)
-
setMaximumWidth
(self, int)¶
-
setMinimumHeight
(self, int)¶
-
setMinimumSize
(self, int, int)¶ setMinimumSize(self, QSize)
-
setMinimumWidth
(self, int)¶
-
setMouseTracking
(self, bool)¶
-
setObjectName
(self, str)¶
-
setPalette
(self, QPalette)¶
-
setParent
(self, QWidget)¶ setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType])
-
setProperty
(self, str, Any) → bool¶
-
setShortcutAutoRepeat
(self, int, enabled: bool = True)¶
-
setShortcutEnabled
(self, int, enabled: bool = True)¶
-
setSizeIncrement
(self, int, int)¶ setSizeIncrement(self, QSize)
-
setSizePolicy
(self, QSizePolicy)¶ setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy)
-
setStatusTip
(self, str)¶
-
setStyle
(self, QStyle)¶
-
setStyleSheet
(self, str)¶
-
setTabOrder
(QWidget, QWidget)¶
-
setTabletTracking
(self, bool)¶
-
setToolTip
(self, str)¶
-
setToolTipDuration
(self, int)¶
-
setUpdatesEnabled
(self, bool)¶
-
setVisible
(self, bool)¶
-
setWhatsThis
(self, str)¶
-
setWindowFilePath
(self, str)¶
-
setWindowFlag
(self, Qt.WindowType, on: bool = True)¶
-
setWindowFlags
(self, Union[Qt.WindowFlags, Qt.WindowType])¶
-
setWindowIcon
(self, QIcon)¶
-
setWindowIconText
(self, str)¶
-
setWindowModality
(self, Qt.WindowModality)¶
-
setWindowModified
(self, bool)¶
-
setWindowOpacity
(self, float)¶
-
setWindowRole
(self, str)¶
-
setWindowState
(self, Union[Qt.WindowStates, Qt.WindowState])¶
-
setWindowTitle
(self, str)¶
-
show
(self)¶
-
showEvent
(self, 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, QWidget)¶
-
startTimer
(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) → int¶
-
staticMetaObject
= <PyQt5.QtCore.QMetaObject object>¶
-
statusTip
(self) → str¶
-
style
(self) → QStyle¶
-
styleSheet
(self) → str¶
-
tabletEvent
(self, QTabletEvent)¶
-
testAttribute
(self, Qt.WidgetAttribute) → bool¶
-
thread
(self) → QThread¶
-
timerEvent
(self, QTimerEvent)¶
-
toolTip
(self) → str¶
-
toolTipDuration
(self) → int¶
-
tr
(self, str, disambiguation: str = None, n: int = -1) → str¶
-
underMouse
(self) → bool¶
-
ungrabGesture
(self, Qt.GestureType)¶
-
unsetCursor
(self)¶
-
unsetLayoutDirection
(self)¶
-
unsetLocale
(self)¶
-
update
(self)¶ update(self, QRect) update(self, QRegion) update(self, int, int, int, int)
-
updateGeometry
(self)¶
-
updateMicroFocus
(self)¶
-
updatesEnabled
(self) → bool¶
-
validate
()¶ Make sure that the tab settings will allow a job to be run successfully. Note that this validation should not be redundant with that performed in
getMmJagKeywords
. Any tab setting that prevents valid mmjag keywords from being generated should causegetMmJagKeywords
to raise a JaguarSettingError. Any tab setting that allows mmjag keywords to be successfully generated but will result in a job failure should cause avalidate
fail. This function should be defined in subclasses if validation is needed.Returns: If the validation passes, None is returned. If the validation fails, a string that describes the error is returned. Return type: str or NoneType
-
visibleRegion
(self) → QRegion¶
-
warning
(msg)¶ Display a warning dialog with the specified message
Parameters: msg (str) – The message to include in the warning dialog
-
whatsThis
(self) → str¶
-
wheelEvent
(self, QWheelEvent)¶
-
width
(self) → int¶
-
widthMM
(self) → int¶
-
winId
(self) → sip.voidptr¶
-
window
(self) → QWidget¶
-
windowFilePath
(self) → str¶
-
windowFlags
(self) → Qt.WindowFlags¶
-
windowHandle
(self) → QWindow¶
-
windowIcon
(self) → QIcon¶
-
windowIconChanged
¶ windowIconChanged(self, QIcon) [signal]
-
windowIconText
(self) → str¶
-
windowIconTextChanged
¶ windowIconTextChanged(self, str) [signal]
-
windowModality
(self) → Qt.WindowModality¶
-
windowOpacity
(self) → float¶
-
windowRole
(self) → str¶
-
windowState
(self) → Qt.WindowStates¶
-
windowTitle
(self) → str¶
-
windowTitleChanged
¶ windowTitleChanged(self, str) [signal]
-
windowType
(self) → Qt.WindowType¶
-
x
(self) → int¶
-
y
(self) → int¶
- method_changed (
-
class
schrodinger.application.jaguar.gui.tabs.theory_tab.
TheoryTabNoSoZora
(parent, input_selector=None)¶ Bases:
schrodinger.application.jaguar.gui.tabs.theory_tab.TheoryTab
A theory tab that removes the Spin-orbit ZORA option. Used for panels involving optimizations.
-
HAMILTONIAN
= {'Nonrelativistic': '', 'Scalar ZORA (relativistic)': 'zora-1c'}¶
-
CORE_LOCALIZATION_METHODS
= {'Boys': 1, 'None': 0, 'Pipek-Mezey': 2, 'Pipek-Mezey (alt)': 3}¶
-
DFT_GRID_KEYWORDS
= frozenset({'gdftmed', 'gdftfine', 'gdftgrad'})¶
-
DFT_ONLY_KEYWORDS
= frozenset({'idft', 'dftname'})¶
-
DFT_OR_HF_KEYWORDS
= frozenset({'icis', 'iuhf', 'nroot', 'maxciit'})¶
-
DFT_OTHER
= ('B1B95', 'B1B95-D3', 'B3LYP-LOC', 'B3P86', 'B3PW91-D3', 'B97-1', 'B97-D', 'B98', 'BHandH', 'BHandHLYP', 'BLYP-D3', 'BNL', 'BP86-D3', 'BP86-VWN5', 'BPW91', 'CAM-B3LYP-D3', 'GAM', ('Hartree-Fock-Slater', 'HFS'), 'HCTH407', 'HSE03', 'HSE06', 'LRC-BLYP', 'M05', 'M05-2X', 'M05-2X-D3', 'M05-D3', 'M06-D3', 'M06-HF', 'M06-HF-D3', 'M08-HX', 'M08-SO', 'M11-L', 'MN12-L', 'MN15-L', 'MN15', 'MPW1K', 'MPW1PW91', 'MPWB1K-D3', 'N12', 'O3LYP', 'OLYP-D3', 'PBE-D3', 'PBE-ulg', 'PBE0-D3', 'PW6B95', 'PWB6K', 'PWPW91', 'SB98', 'SVWN', 'uPBE', 'uPBE0', 'wB97X-D', 'wPBE-D3', 'wPBEh', 'X3LYP', 'Xalpha')¶
-
DFT_RECOMMENDED_FUNCS
= {'A posteriori-corrected': ('B3LYP-D3', 'B3LYP-MM', 'B97-D3', 'M06-2X-D3', 'PW6B95-D3'), 'Gradient-corrected': ('BLYP', 'BP86', 'M06-L', 'OLYP', 'PBE'), 'Hybrid': ('B3LYP', 'B3PW91', 'M06', 'M06-2X', 'PBE0'), 'LDA': ('SVWN5',), 'Long range-corrected': ('CAM-B3LYP', 'M11', 'wB97', 'wB97x', 'wPBE')}¶
-
DrawChildren
= 2¶
-
DrawWindowBackground
= 1¶
-
EXCITED_STATE_CB_TEXT
= 'Excited state (TDDFT)'¶
-
EXCITED_STATE_TYPES
= {'Singlet': (1, 0), 'Singlet & Triplet': (1, 1), 'Triplet': (0, 1)}¶
-
GRID_DENSITY
= {'Fine': (-13, -13, -13), 'Maximum': (-14, -14, -14), 'Medium': (-10, -11, -12)}¶
-
GRID_DENSITY_REV
= {(-14, -14, -14): 'Maximum', (-13, -13, -13): 'Fine', (-10, -11, -12): 'Medium'}¶
-
HELP_TOPIC
= 'JAGUAR_TOPIC_THEORY_FOLDER'¶
-
IgnoreMask
= 4¶
-
LMP2_KEYWORDS
= frozenset({'iheter', 'loclmp2c', 'mp2', 'ireson', 'loclmp2v'})¶
-
NAME
= 'Theory'¶
-
class
PaintDeviceMetric
¶ 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.QtGui', '__dict__': <attribute '__dict__' of 'PaintDeviceMetric' objects>, '__doc__': None, '__reduce__': <method '_pickle_enum' of 'PaintDeviceMetric' 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.QtGui'¶
-
__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.
-
-
PdmDepth
= 6¶
-
PdmDevicePixelRatio
= 11¶
-
PdmDevicePixelRatioScaled
= 12¶
-
PdmDpiX
= 7¶
-
PdmDpiY
= 8¶
-
PdmHeight
= 2¶
-
PdmHeightMM
= 4¶
-
PdmNumColors
= 5¶
-
PdmPhysicalDpiX
= 9¶
-
PdmPhysicalDpiY
= 10¶
-
PdmWidth
= 1¶
-
PdmWidthMM
= 3¶
-
RESONANCE
= {'Full delocalization': 2, 'None': 0, 'Partial delocalization': 1}¶
-
class
RenderFlag
¶ 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.QtWidgets', '__or__': <slot wrapper '__or__' of 'RenderFlag' objects>, '__ror__': <slot wrapper '__ror__' of 'RenderFlag' objects>, '__dict__': <attribute '__dict__' of 'RenderFlag' objects>, '__doc__': None, '__reduce__': <method '_pickle_enum' of 'RenderFlag' 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.QtWidgets'¶
-
__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.
-
-
class
RenderFlags
¶ Bases:
sip.simplewrapper
QWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) QWidget.RenderFlags(QWidget.RenderFlags)
-
__and__
¶ Return self&value.
-
__bool__
¶ self != 0
-
__class__
¶ alias of
sip.wrappertype
-
__delattr__
¶ Implement delattr(self, name).
-
__dict__
= mappingproxy({'__module__': 'PyQt5.QtWidgets', '__hash__': <slot wrapper '__hash__' of 'RenderFlags' objects>, '__lt__': <slot wrapper '__lt__' of 'RenderFlags' objects>, '__le__': <slot wrapper '__le__' of 'RenderFlags' objects>, '__eq__': <slot wrapper '__eq__' of 'RenderFlags' objects>, '__ne__': <slot wrapper '__ne__' of 'RenderFlags' objects>, '__gt__': <slot wrapper '__gt__' of 'RenderFlags' objects>, '__ge__': <slot wrapper '__ge__' of 'RenderFlags' objects>, '__bool__': <slot wrapper '__bool__' of 'RenderFlags' objects>, '__invert__': <slot wrapper '__invert__' of 'RenderFlags' objects>, '__and__': <slot wrapper '__and__' of 'RenderFlags' objects>, '__rand__': <slot wrapper '__rand__' of 'RenderFlags' objects>, '__xor__': <slot wrapper '__xor__' of 'RenderFlags' objects>, '__rxor__': <slot wrapper '__rxor__' of 'RenderFlags' objects>, '__or__': <slot wrapper '__or__' of 'RenderFlags' objects>, '__ror__': <slot wrapper '__ror__' of 'RenderFlags' objects>, '__int__': <slot wrapper '__int__' of 'RenderFlags' objects>, '__iand__': <slot wrapper '__iand__' of 'RenderFlags' objects>, '__ixor__': <slot wrapper '__ixor__' of 'RenderFlags' objects>, '__ior__': <slot wrapper '__ior__' of 'RenderFlags' objects>, '__weakref__': <attribute '__weakref__' of 'RenderFlags' objects>, '__doc__': 'QWidget.RenderFlags()\nQWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag])\nQWidget.RenderFlags(QWidget.RenderFlags)'})¶
-
__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).
-
__iand__
¶ Return self&=value.
-
__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
-
__ior__
¶ Return self|=value.
-
__ixor__
¶ Return self^=value.
-
__le__
¶ Return self<=value.
-
__lt__
¶ Return self<value.
-
__module__
= 'PyQt5.QtWidgets'¶
-
__ne__
¶ Return self!=value.
-
__new__
()¶ Create and return a new object. See help(type) for accurate signature.
-
__or__
¶ Return self|value.
-
__rand__
¶ Return value&self.
-
__reduce__
()¶ helper for pickle
-
__reduce_ex__
()¶ helper for pickle
-
__repr__
¶ Return repr(self).
-
__ror__
¶ Return value|self.
-
__rxor__
¶ Return value^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)
-
__xor__
¶ Return self^value.
-
-
THEORY_COMBO_DFT
= 0¶
-
THEORY_COMBO_HF
= 1¶
-
THEORY_COMBO_LMP2
= 2¶
-
THEORY_INDICES
= {0: 'DFT', 1: 'HF', 2: 'LMP2'}¶
-
THEORY_TO_INDEX
= {'DFT': 0, 'HF': 1, 'LMP2': 2}¶
-
UI_MODULES
= (<module 'schrodinger.application.jaguar.gui.ui.theory_tab_ui' from '/scr/buildbot/savedbuilds/2018-4/NB/build-145/internal/lib/python3.6/site-packages/schrodinger/application/jaguar/gui/ui/theory_tab_ui.py'>,)¶
-
VALENCE_LOCALIZATION_METHODS
= {'Boys': 1, 'Pipek-Mezey': 2, 'Pipek-Mezey (alt)': 3}¶
-
__class__
¶ alias of
sip.wrappertype
-
__delattr__
¶ Implement delattr(self, name).
-
__dict__
= mappingproxy({'__module__': 'schrodinger.application.jaguar.gui.tabs.theory_tab', '__doc__': '\n A theory tab that removes the Spin-orbit ZORA option. Used for panels\n involving optimizations.\n ', 'HAMILTONIAN': OrderedDict([('Nonrelativistic', ''), ('Scalar ZORA (relativistic)', 'zora-1c')])})¶
-
__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, input_selector=None)¶ Perform common tab initialization. All tab specific initialization should go in setup().
Parameters: - parent (
PyQt5.QtWidgets.QWidget
) – The Qt parent widget - input_selector (
schrodinger.ui.qt.input_selector.InputSelector
) – The panel’s input selector widget, if available.
- parent (
-
__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.tabs.theory_tab'¶
-
__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)
-
acceptDrops
(self) → bool¶
-
accessibleDescription
(self) → str¶
-
accessibleName
(self) → str¶
-
actionEvent
(self, QActionEvent)¶
-
actions
(self) → List[QAction]¶
-
activate
()¶ This function will be called whenever the user selects this tab. Subclasses can override it if necessary to, e.g., activate picking.
-
activateWindow
(self)¶
-
addAction
(self, QAction)¶
-
addActions
(self, object)¶
-
adjustSize
(self)¶
-
autoFillBackground
(self) → bool¶
-
backgroundRole
(self) → QPalette.ColorRole¶
-
baseSize
(self) → QSize¶
-
blockSignals
(self, bool) → bool¶
-
changeEvent
(self, QEvent)¶
-
childAt
(self, QPoint) → QWidget¶ childAt(self, int, int) -> QWidget
-
childEvent
(self, QChildEvent)¶
-
children
(self) → object¶
-
childrenRect
(self) → QRect¶
-
childrenRegion
(self) → QRegion¶
-
clearFocus
(self)¶
-
clearMask
(self)¶
-
close
(self) → bool¶
-
closeEvent
(self, QCloseEvent)¶
-
colorCount
(self) → int¶
-
connectNotify
(self, QMetaMethod)¶
-
contentsMargins
(self) → QMargins¶
-
contentsRect
(self) → QRect¶
-
contextMenuEvent
(self, QContextMenuEvent)¶
-
contextMenuPolicy
(self) → Qt.ContextMenuPolicy¶
-
create
(self, window: sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)¶
-
createWindowContainer
(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) → QWidget¶
-
cursor
(self) → QCursor¶
-
customContextMenuRequested
¶ customContextMenuRequested(self, QPoint) [signal]
-
customEvent
(self, QEvent)¶
-
deactivate
()¶ This function will be called whenever the user selects a different tab. Subclasses can override it if necessary to, e.g., deactivate picking.
-
deleteLater
(self)¶
-
depth
(self) → int¶
-
destroy
(self, destroyWindow: bool = True, destroySubWindows: bool = True)¶
-
destroyed
¶ destroyed(self, QObject = None) [signal]
-
devType
(self) → int¶
-
devicePixelRatio
(self) → int¶
-
devicePixelRatioF
(self) → float¶
-
devicePixelRatioFScale
() → float¶
-
disconnect
(self)¶
-
disconnectNotify
(self, QMetaMethod)¶
-
dragEnterEvent
(self, QDragEnterEvent)¶
-
dragLeaveEvent
(self, QDragLeaveEvent)¶
-
dragMoveEvent
(self, QDragMoveEvent)¶
-
dropEvent
(self, QDropEvent)¶
-
dumpObjectInfo
(self)¶
-
dumpObjectTree
(self)¶
-
dynamicPropertyNames
(self) → object¶
-
effectiveWinId
(self) → sip.voidptr¶
-
ensurePolished
(self)¶
-
enterEvent
(self, QEvent)¶
-
error
(msg)¶ Display an error dialog with the specified message
Parameters: msg (str) – The message to include in the error dialog
-
event
(self, QEvent) → bool¶
-
eventFilter
(self, QObject, QEvent) → bool¶
-
excited_state_changed
¶
-
find
(sip.voidptr) → QWidget¶
-
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]
-
focusInEvent
(self, QFocusEvent)¶
-
focusNextChild
(self) → bool¶
-
focusNextPrevChild
(self, bool) → bool¶
-
focusOutEvent
(self, 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¶
-
getContentsMargins
(self) → Tuple[int, int, int, int]¶
-
getDefaultKeywords
()¶ The mmjag default DFT functional name is “”, which would cause a HF level of theory. Instead, set a default functional of B3LYP-D3.
Returns: A keyword dictionary with B3LYP-D3 set Return type: dict
-
getExcitedState
()¶ Return whether excited state check box is checked or not
Returns: If DFT or HF is currently selected, returns the state of the excited state checkbox. If LMP2 is currently selected (which has no spin unrestricted check box), returns None. Return type: bool or NoneType
-
getFunctional
()¶ Get the current DFT functional (ex. “B3LYP” or “PWB6K”). If the theory level is not DFT, then None will be returned.
Returns: The current DFT functional or None Return type: str or NoneType
-
getHamiltonian
()¶ Return the current Hamiltonian setting
Returns: The current Hamiltonian setting Return type: str
-
getMethod
()¶ Get the current method. If the level of theory is DFT, the method is the functional (ex. “B3LYP” or “PWB6K”). For all other levels of theory, the method is the level of theory (“HF” or “LMP2”).
Returns: The current method Return type: str
-
getMmJagKeywords
()¶ Return all keywords that should be put into the mmjag handle. This function should be defined in subclasses.
Returns: All keywords that should be put into the mmjag handle Return type: dict Raises: schrodinger.application.jaguar.gui.utils.JaguarSettingError – If any settings are invalid.
-
getSpinTreatment
()¶ Return whether spin unrestricted check box is checked or not
Returns: If DFT or HF is currently selected, returns the state of the spin unrestricted checkbox. If LMP2 is currently selected (which has no spin unrestricted check box), returns None. Return type: bool or NoneType
-
getTheoryLevel
()¶ Get the current theory level
Returns: The current theory level. Will be one of: “DFT”, “HF”, or “LMP2” Return type: str
-
grab
(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(-1, -1))) → QPixmap¶
-
grabGesture
(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())¶
-
grabKeyboard
(self)¶
-
grabMouse
(self)¶ grabMouse(self, Union[QCursor, Qt.CursorShape])
-
grabShortcut
(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) → int¶
-
graphicsEffect
(self) → QGraphicsEffect¶
-
graphicsProxyWidget
(self) → QGraphicsProxyWidget¶
-
hamiltonianChanged
¶
-
hasFocus
(self) → bool¶
-
hasHeightForWidth
(self) → bool¶
-
hasMouseTracking
(self) → bool¶
-
hasTabletTracking
(self) → bool¶
-
height
(self) → int¶
-
heightForWidth
(self, int) → int¶
-
heightMM
(self) → int¶
-
hide
(self)¶
-
hideEvent
(self, QHideEvent)¶
-
inherits
(self, str) → bool¶
-
initPainter
(self, QPainter)¶
-
inputMethodEvent
(self, QInputMethodEvent)¶
-
inputMethodHints
(self) → Qt.InputMethodHints¶
-
inputMethodQuery
(self, Qt.InputMethodQuery) → Any¶
-
insertAction
(self, QAction, QAction)¶
-
insertActions
(self, QAction, Iterable[QAction])¶
-
installEventFilter
(self, QObject)¶
-
isActiveWindow
(self) → bool¶
-
isAncestorOf
(self, QWidget) → bool¶
-
isEnabled
(self) → bool¶
-
isEnabledTo
(self, 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, QMetaMethod) → bool¶
-
isVisible
(self) → bool¶
-
isVisibleTo
(self, QWidget) → bool¶
-
isWidgetType
(self) → bool¶
-
isWindow
(self) → bool¶
-
isWindowModified
(self) → bool¶
-
isWindowType
(self) → bool¶
-
keyPressEvent
(self, QKeyEvent)¶
-
keyReleaseEvent
(self, QKeyEvent)¶
-
keyboardGrabber
() → QWidget¶
-
killTimer
(self, int)¶
-
layout
(self) → QLayout¶
-
layoutDirection
(self) → Qt.LayoutDirection¶
-
leaveEvent
(self, QEvent)¶
-
loadPerAtomSettings
(jag_input, eid=None, title=None)¶ Restore per-atom tab settings from mmjag keywords. This function should be defined in subclasses for any tabs that contain per-atom settings.
Parameters: - jag_input (
schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar settings to base the tab settings on - eid (str) – The entry id of the structure in
jag_input
- title (str) – The title of the structure in
jag_input
- jag_input (
-
loadSettings
(jag_input)¶ Restore tab settings from mmjag keywords. This function should be defined in subclasses.
Parameters: jag_input ( schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar settings to base the tab settings on
-
locale
(self) → QLocale¶
-
logicalDpiX
(self) → int¶
-
logicalDpiY
(self) → int¶
-
lower
(self)¶
-
mapFrom
(self, QWidget, QPoint) → QPoint¶
-
mapFromGlobal
(self, QPoint) → QPoint¶
-
mapFromParent
(self, QPoint) → QPoint¶
-
mapTo
(self, QWidget, QPoint) → QPoint¶
-
mapToGlobal
(self, QPoint) → QPoint¶
-
mapToParent
(self, QPoint) → QPoint¶
-
mask
(self) → QRegion¶
-
maximumHeight
(self) → int¶
-
maximumSize
(self) → QSize¶
-
maximumWidth
(self) → int¶
-
metaObject
(self) → QMetaObject¶
-
method_changed
¶
-
metric
(self, QPaintDevice.PaintDeviceMetric) → int¶
-
minimumHeight
(self) → int¶
-
minimumSize
(self) → QSize¶
-
minimumSizeHint
(self) → QSize¶
-
minimumWidth
(self) → int¶
-
mouseDoubleClickEvent
(self, QMouseEvent)¶
-
mouseGrabber
() → QWidget¶
-
mouseMoveEvent
(self, QMouseEvent)¶
-
mousePressEvent
(self, QMouseEvent)¶
-
mouseReleaseEvent
(self, QMouseEvent)¶
-
move
(self, QPoint)¶ move(self, int, int)
-
moveEvent
(self, QMoveEvent)¶
-
moveToThread
(self, QThread)¶
-
nativeEvent
(self, Union[QByteArray, bytes, bytearray], sip.voidptr) → Tuple[bool, int]¶
-
nativeParentWidget
(self) → QWidget¶
-
nextInFocusChain
(self) → QWidget¶
-
normalGeometry
(self) → QRect¶
-
objectName
(self) → str¶
-
objectNameChanged
¶ objectNameChanged(self, str) [signal]
-
overrideWindowFlags
(self, Union[Qt.WindowFlags, Qt.WindowType])¶
-
overrideWindowState
(self, Union[Qt.WindowStates, Qt.WindowState])¶
-
paintEngine
(self) → QPaintEngine¶
-
paintEvent
(self, 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, 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, PYQT_SIGNAL) → int¶
-
rect
(self) → QRect¶
-
releaseKeyboard
(self)¶
-
releaseMouse
(self)¶
-
releaseShortcut
(self, int)¶
-
removeAction
(self, QAction)¶
-
removeEventFilter
(self, QObject)¶
-
render
(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))¶ render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))
-
repaint
(self)¶ repaint(self, int, int, int, int) repaint(self, QRect) repaint(self, QRegion)
-
reset
()¶ Reset the tab to its original state. Note that this function is only necessary for settings that are not stored in the mmjag handle. For mmjag settings, reset will be carried out using
loadSettings
with a defaultschrodinger.application.jaguar.input.JaguarInput
object. This function should only be defined in subclasses if there are any settings that cannot be reset vialoadSettings
.
-
resize
(self, QSize)¶ resize(self, int, int)
-
resizeEvent
(self, QResizeEvent)¶
-
restoreGeometry
(self, Union[QByteArray, bytes, bytearray]) → bool¶
-
saveGeometry
(self) → QByteArray¶
-
saveSettings
(jag_input, eid)¶ Save tab settings in jaguar handle. It is only used for settings which are not defined using keywords (typically per-atom settings). This function should be defined in subclasses for any tabs that contain per- atom settings.
Parameters: - jag_input (
schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar handle to store the tab settings in - eid (str) – The entry id of the structure in
jag_input
- jag_input (
-
scroll
(self, int, int)¶ scroll(self, int, int, QRect)
-
sender
(self) → QObject¶
-
senderSignalIndex
(self) → int¶
-
setAcceptDrops
(self, bool)¶
-
setAccessibleDescription
(self, str)¶
-
setAccessibleName
(self, str)¶
-
setAttribute
(self, Qt.WidgetAttribute, on: bool = True)¶
-
setAutoFillBackground
(self, bool)¶
-
setBackgroundRole
(self, QPalette.ColorRole)¶
-
setBaseSize
(self, int, int)¶ setBaseSize(self, QSize)
-
setContentsMargins
(self, int, int, int, int)¶ setContentsMargins(self, QMargins)
-
setContextMenuPolicy
(self, Qt.ContextMenuPolicy)¶
-
setCursor
(self, Union[QCursor, Qt.CursorShape])¶
-
setDisabled
(self, bool)¶
-
setEnabled
(self, bool)¶
-
setFixedHeight
(self, int)¶
-
setFixedSize
(self, QSize)¶ setFixedSize(self, int, int)
-
setFixedWidth
(self, int)¶
-
setFocus
(self)¶ setFocus(self, Qt.FocusReason)
-
setFocusPolicy
(self, Qt.FocusPolicy)¶
-
setFocusProxy
(self, QWidget)¶
-
setFont
(self, QFont)¶
-
setForegroundRole
(self, QPalette.ColorRole)¶
-
setGeometry
(self, QRect)¶ setGeometry(self, int, int, int, int)
-
setGraphicsEffect
(self, QGraphicsEffect)¶
-
setHidden
(self, bool)¶
-
setInputMethodHints
(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])¶
-
setLayout
(self, QLayout)¶
-
setLayoutDirection
(self, Qt.LayoutDirection)¶
-
setLocale
(self, QLocale)¶
-
setMask
(self, QBitmap)¶ setMask(self, QRegion)
-
setMaximumHeight
(self, int)¶
-
setMaximumSize
(self, int, int)¶ setMaximumSize(self, QSize)
-
setMaximumWidth
(self, int)¶
-
setMinimumHeight
(self, int)¶
-
setMinimumSize
(self, int, int)¶ setMinimumSize(self, QSize)
-
setMinimumWidth
(self, int)¶
-
setMouseTracking
(self, bool)¶
-
setObjectName
(self, str)¶
-
setPalette
(self, QPalette)¶
-
setParent
(self, QWidget)¶ setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType])
-
setProperty
(self, str, Any) → bool¶
-
setShortcutAutoRepeat
(self, int, enabled: bool = True)¶
-
setShortcutEnabled
(self, int, enabled: bool = True)¶
-
setSizeIncrement
(self, int, int)¶ setSizeIncrement(self, QSize)
-
setSizePolicy
(self, QSizePolicy)¶ setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy)
-
setStatusTip
(self, str)¶
-
setStyle
(self, QStyle)¶
-
setStyleSheet
(self, str)¶
-
setTabOrder
(QWidget, QWidget)¶
-
setTabletTracking
(self, bool)¶
-
setToolTip
(self, str)¶
-
setToolTipDuration
(self, int)¶
-
setUpdatesEnabled
(self, bool)¶
-
setVisible
(self, bool)¶
-
setWhatsThis
(self, str)¶
-
setWindowFilePath
(self, str)¶
-
setWindowFlag
(self, Qt.WindowType, on: bool = True)¶
-
setWindowFlags
(self, Union[Qt.WindowFlags, Qt.WindowType])¶
-
setWindowIcon
(self, QIcon)¶
-
setWindowIconText
(self, str)¶
-
setWindowModality
(self, Qt.WindowModality)¶
-
setWindowModified
(self, bool)¶
-
setWindowOpacity
(self, float)¶
-
setWindowRole
(self, str)¶
-
setWindowState
(self, Union[Qt.WindowStates, Qt.WindowState])¶
-
setWindowTitle
(self, str)¶
-
setup
()¶ Perform tab specific initialization. This function should be defined in subclasses if initialization is needed.
-
show
(self)¶
-
showEvent
(self, QShowEvent)¶
-
showFullScreen
(self)¶
-
showMaximized
(self)¶
-
showMinimized
(self)¶
-
showNormal
(self)¶
-
signalsBlocked
(self) → bool¶
-
size
(self) → QSize¶
-
sizeHint
(self) → QSize¶
-
sizeIncrement
(self) → QSize¶
-
sizePolicy
(self) → QSizePolicy¶
-
spinTreatmentChanged
¶
-
stackUnder
(self, QWidget)¶
-
startTimer
(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) → int¶
-
staticMetaObject
= <PyQt5.QtCore.QMetaObject object>¶
-
statusTip
(self) → str¶
-
style
(self) → QStyle¶
-
styleSheet
(self) → str¶
-
tabletEvent
(self, QTabletEvent)¶
-
testAttribute
(self, Qt.WidgetAttribute) → bool¶
-
thread
(self) → QThread¶
-
timerEvent
(self, QTimerEvent)¶
-
toolTip
(self) → str¶
-
toolTipDuration
(self) → int¶
-
tr
(self, str, disambiguation: str = None, n: int = -1) → str¶
-
underMouse
(self) → bool¶
-
ungrabGesture
(self, Qt.GestureType)¶
-
unsetCursor
(self)¶
-
unsetLayoutDirection
(self)¶
-
unsetLocale
(self)¶
-
update
(self)¶ update(self, QRect) update(self, QRegion) update(self, int, int, int, int)
-
updateGeometry
(self)¶
-
updateMicroFocus
(self)¶
-
updatesEnabled
(self) → bool¶
-
validate
()¶ Make sure that the tab settings will allow a job to be run successfully. Note that this validation should not be redundant with that performed in
getMmJagKeywords
. Any tab setting that prevents valid mmjag keywords from being generated should causegetMmJagKeywords
to raise a JaguarSettingError. Any tab setting that allows mmjag keywords to be successfully generated but will result in a job failure should cause avalidate
fail. This function should be defined in subclasses if validation is needed.Returns: If the validation passes, None is returned. If the validation fails, a string that describes the error is returned. Return type: str or NoneType
-
visibleRegion
(self) → QRegion¶
-
warning
(msg)¶ Display a warning dialog with the specified message
Parameters: msg (str) – The message to include in the warning dialog
-
whatsThis
(self) → str¶
-
wheelEvent
(self, QWheelEvent)¶
-
width
(self) → int¶
-
widthMM
(self) → int¶
-
winId
(self) → sip.voidptr¶
-
window
(self) → QWidget¶
-
windowFilePath
(self) → str¶
-
windowFlags
(self) → Qt.WindowFlags¶
-
windowHandle
(self) → QWindow¶
-
windowIcon
(self) → QIcon¶
-
windowIconChanged
¶ windowIconChanged(self, QIcon) [signal]
-
windowIconText
(self) → str¶
-
windowIconTextChanged
¶ windowIconTextChanged(self, str) [signal]
-
windowModality
(self) → Qt.WindowModality¶
-
windowOpacity
(self) → float¶
-
windowRole
(self) → str¶
-
windowState
(self) → Qt.WindowStates¶
-
windowTitle
(self) → str¶
-
windowTitleChanged
¶ windowTitleChanged(self, str) [signal]
-
windowType
(self) → Qt.WindowType¶
-
x
(self) → int¶
-
y
(self) → int¶
-
-
class
schrodinger.application.jaguar.gui.tabs.theory_tab.
TheoryTabOptimization
(parent, input_selector=None)¶ Bases:
schrodinger.application.jaguar.gui.tabs.theory_tab.TheoryTabNoSoZora
This tab is used for ‘Optimization’ task.
-
EXCITED_STATE_TYPES
= {'Singlet': (1, 0), 'Triplet': (0, 1)}¶
-
EXCITED_STATE_CB_TEXT
= 'Optimize first excited state (TDDFT)'¶
-
CORE_LOCALIZATION_METHODS
= {'Boys': 1, 'None': 0, 'Pipek-Mezey': 2, 'Pipek-Mezey (alt)': 3}¶
-
DFT_GRID_KEYWORDS
= frozenset({'gdftmed', 'gdftfine', 'gdftgrad'})¶
-
DFT_ONLY_KEYWORDS
= frozenset({'idft', 'dftname'})¶
-
DFT_OR_HF_KEYWORDS
= frozenset({'icis', 'iuhf', 'nroot', 'maxciit'})¶
-
DFT_OTHER
= ('B1B95', 'B1B95-D3', 'B3LYP-LOC', 'B3P86', 'B3PW91-D3', 'B97-1', 'B97-D', 'B98', 'BHandH', 'BHandHLYP', 'BLYP-D3', 'BNL', 'BP86-D3', 'BP86-VWN5', 'BPW91', 'CAM-B3LYP-D3', 'GAM', ('Hartree-Fock-Slater', 'HFS'), 'HCTH407', 'HSE03', 'HSE06', 'LRC-BLYP', 'M05', 'M05-2X', 'M05-2X-D3', 'M05-D3', 'M06-D3', 'M06-HF', 'M06-HF-D3', 'M08-HX', 'M08-SO', 'M11-L', 'MN12-L', 'MN15-L', 'MN15', 'MPW1K', 'MPW1PW91', 'MPWB1K-D3', 'N12', 'O3LYP', 'OLYP-D3', 'PBE-D3', 'PBE-ulg', 'PBE0-D3', 'PW6B95', 'PWB6K', 'PWPW91', 'SB98', 'SVWN', 'uPBE', 'uPBE0', 'wB97X-D', 'wPBE-D3', 'wPBEh', 'X3LYP', 'Xalpha')¶
-
DFT_RECOMMENDED_FUNCS
= {'A posteriori-corrected': ('B3LYP-D3', 'B3LYP-MM', 'B97-D3', 'M06-2X-D3', 'PW6B95-D3'), 'Gradient-corrected': ('BLYP', 'BP86', 'M06-L', 'OLYP', 'PBE'), 'Hybrid': ('B3LYP', 'B3PW91', 'M06', 'M06-2X', 'PBE0'), 'LDA': ('SVWN5',), 'Long range-corrected': ('CAM-B3LYP', 'M11', 'wB97', 'wB97x', 'wPBE')}¶
-
DrawChildren
= 2¶
-
DrawWindowBackground
= 1¶
-
GRID_DENSITY
= {'Fine': (-13, -13, -13), 'Maximum': (-14, -14, -14), 'Medium': (-10, -11, -12)}¶
-
GRID_DENSITY_REV
= {(-14, -14, -14): 'Maximum', (-13, -13, -13): 'Fine', (-10, -11, -12): 'Medium'}¶
-
HAMILTONIAN
= {'Nonrelativistic': '', 'Scalar ZORA (relativistic)': 'zora-1c'}¶
-
HELP_TOPIC
= 'JAGUAR_TOPIC_THEORY_FOLDER'¶
-
IgnoreMask
= 4¶
-
LMP2_KEYWORDS
= frozenset({'iheter', 'loclmp2c', 'mp2', 'ireson', 'loclmp2v'})¶
-
NAME
= 'Theory'¶
-
class
PaintDeviceMetric
¶ 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.QtGui', '__dict__': <attribute '__dict__' of 'PaintDeviceMetric' objects>, '__doc__': None, '__reduce__': <method '_pickle_enum' of 'PaintDeviceMetric' 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.QtGui'¶
-
__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.
-
-
PdmDepth
= 6¶
-
PdmDevicePixelRatio
= 11¶
-
PdmDevicePixelRatioScaled
= 12¶
-
PdmDpiX
= 7¶
-
PdmDpiY
= 8¶
-
PdmHeight
= 2¶
-
PdmHeightMM
= 4¶
-
PdmNumColors
= 5¶
-
PdmPhysicalDpiX
= 9¶
-
PdmPhysicalDpiY
= 10¶
-
PdmWidth
= 1¶
-
PdmWidthMM
= 3¶
-
RESONANCE
= {'Full delocalization': 2, 'None': 0, 'Partial delocalization': 1}¶
-
class
RenderFlag
¶ 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.QtWidgets', '__or__': <slot wrapper '__or__' of 'RenderFlag' objects>, '__ror__': <slot wrapper '__ror__' of 'RenderFlag' objects>, '__dict__': <attribute '__dict__' of 'RenderFlag' objects>, '__doc__': None, '__reduce__': <method '_pickle_enum' of 'RenderFlag' 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.QtWidgets'¶
-
__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.
-
-
class
RenderFlags
¶ Bases:
sip.simplewrapper
QWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) QWidget.RenderFlags(QWidget.RenderFlags)
-
__and__
¶ Return self&value.
-
__bool__
¶ self != 0
-
__class__
¶ alias of
sip.wrappertype
-
__delattr__
¶ Implement delattr(self, name).
-
__dict__
= mappingproxy({'__module__': 'PyQt5.QtWidgets', '__hash__': <slot wrapper '__hash__' of 'RenderFlags' objects>, '__lt__': <slot wrapper '__lt__' of 'RenderFlags' objects>, '__le__': <slot wrapper '__le__' of 'RenderFlags' objects>, '__eq__': <slot wrapper '__eq__' of 'RenderFlags' objects>, '__ne__': <slot wrapper '__ne__' of 'RenderFlags' objects>, '__gt__': <slot wrapper '__gt__' of 'RenderFlags' objects>, '__ge__': <slot wrapper '__ge__' of 'RenderFlags' objects>, '__bool__': <slot wrapper '__bool__' of 'RenderFlags' objects>, '__invert__': <slot wrapper '__invert__' of 'RenderFlags' objects>, '__and__': <slot wrapper '__and__' of 'RenderFlags' objects>, '__rand__': <slot wrapper '__rand__' of 'RenderFlags' objects>, '__xor__': <slot wrapper '__xor__' of 'RenderFlags' objects>, '__rxor__': <slot wrapper '__rxor__' of 'RenderFlags' objects>, '__or__': <slot wrapper '__or__' of 'RenderFlags' objects>, '__ror__': <slot wrapper '__ror__' of 'RenderFlags' objects>, '__int__': <slot wrapper '__int__' of 'RenderFlags' objects>, '__iand__': <slot wrapper '__iand__' of 'RenderFlags' objects>, '__ixor__': <slot wrapper '__ixor__' of 'RenderFlags' objects>, '__ior__': <slot wrapper '__ior__' of 'RenderFlags' objects>, '__weakref__': <attribute '__weakref__' of 'RenderFlags' objects>, '__doc__': 'QWidget.RenderFlags()\nQWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag])\nQWidget.RenderFlags(QWidget.RenderFlags)'})¶
-
__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).
-
__iand__
¶ Return self&=value.
-
__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
-
__ior__
¶ Return self|=value.
-
__ixor__
¶ Return self^=value.
-
__le__
¶ Return self<=value.
-
__lt__
¶ Return self<value.
-
__module__
= 'PyQt5.QtWidgets'¶
-
__ne__
¶ Return self!=value.
-
__new__
()¶ Create and return a new object. See help(type) for accurate signature.
-
__or__
¶ Return self|value.
-
__rand__
¶ Return value&self.
-
__reduce__
()¶ helper for pickle
-
__reduce_ex__
()¶ helper for pickle
-
__repr__
¶ Return repr(self).
-
__ror__
¶ Return value|self.
-
__rxor__
¶ Return value^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)
-
__xor__
¶ Return self^value.
-
-
THEORY_COMBO_DFT
= 0¶
-
THEORY_COMBO_HF
= 1¶
-
THEORY_COMBO_LMP2
= 2¶
-
THEORY_INDICES
= {0: 'DFT', 1: 'HF', 2: 'LMP2'}¶
-
THEORY_TO_INDEX
= {'DFT': 0, 'HF': 1, 'LMP2': 2}¶
-
UI_MODULES
= (<module 'schrodinger.application.jaguar.gui.ui.theory_tab_ui' from '/scr/buildbot/savedbuilds/2018-4/NB/build-145/internal/lib/python3.6/site-packages/schrodinger/application/jaguar/gui/ui/theory_tab_ui.py'>,)¶
-
VALENCE_LOCALIZATION_METHODS
= {'Boys': 1, 'Pipek-Mezey': 2, 'Pipek-Mezey (alt)': 3}¶
-
__class__
¶ alias of
sip.wrappertype
-
__delattr__
¶ Implement delattr(self, name).
-
__dict__
= mappingproxy({'__module__': 'schrodinger.application.jaguar.gui.tabs.theory_tab', '__doc__': "\n This tab is used for 'Optimization' task.\n ", 'EXCITED_STATE_TYPES': OrderedDict([('Singlet', (1, 0)), ('Triplet', (0, 1))]), 'EXCITED_STATE_CB_TEXT': 'Optimize first excited state (TDDFT)'})¶
-
__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, input_selector=None)¶ Perform common tab initialization. All tab specific initialization should go in setup().
Parameters: - parent (
PyQt5.QtWidgets.QWidget
) – The Qt parent widget - input_selector (
schrodinger.ui.qt.input_selector.InputSelector
) – The panel’s input selector widget, if available.
- parent (
-
__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.tabs.theory_tab'¶
-
__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)
-
acceptDrops
(self) → bool¶
-
accessibleDescription
(self) → str¶
-
accessibleName
(self) → str¶
-
actionEvent
(self, QActionEvent)¶
-
actions
(self) → List[QAction]¶
-
activate
()¶ This function will be called whenever the user selects this tab. Subclasses can override it if necessary to, e.g., activate picking.
-
activateWindow
(self)¶
-
addAction
(self, QAction)¶
-
addActions
(self, object)¶
-
adjustSize
(self)¶
-
autoFillBackground
(self) → bool¶
-
backgroundRole
(self) → QPalette.ColorRole¶
-
baseSize
(self) → QSize¶
-
blockSignals
(self, bool) → bool¶
-
changeEvent
(self, QEvent)¶
-
childAt
(self, QPoint) → QWidget¶ childAt(self, int, int) -> QWidget
-
childEvent
(self, QChildEvent)¶
-
children
(self) → object¶
-
childrenRect
(self) → QRect¶
-
childrenRegion
(self) → QRegion¶
-
clearFocus
(self)¶
-
clearMask
(self)¶
-
close
(self) → bool¶
-
closeEvent
(self, QCloseEvent)¶
-
colorCount
(self) → int¶
-
connectNotify
(self, QMetaMethod)¶
-
contentsMargins
(self) → QMargins¶
-
contentsRect
(self) → QRect¶
-
contextMenuEvent
(self, QContextMenuEvent)¶
-
contextMenuPolicy
(self) → Qt.ContextMenuPolicy¶
-
create
(self, window: sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)¶
-
createWindowContainer
(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) → QWidget¶
-
cursor
(self) → QCursor¶
-
customContextMenuRequested
¶ customContextMenuRequested(self, QPoint) [signal]
-
customEvent
(self, QEvent)¶
-
deactivate
()¶ This function will be called whenever the user selects a different tab. Subclasses can override it if necessary to, e.g., deactivate picking.
-
deleteLater
(self)¶
-
depth
(self) → int¶
-
destroy
(self, destroyWindow: bool = True, destroySubWindows: bool = True)¶
-
destroyed
¶ destroyed(self, QObject = None) [signal]
-
devType
(self) → int¶
-
devicePixelRatio
(self) → int¶
-
devicePixelRatioF
(self) → float¶
-
devicePixelRatioFScale
() → float¶
-
disconnect
(self)¶
-
disconnectNotify
(self, QMetaMethod)¶
-
dragEnterEvent
(self, QDragEnterEvent)¶
-
dragLeaveEvent
(self, QDragLeaveEvent)¶
-
dragMoveEvent
(self, QDragMoveEvent)¶
-
dropEvent
(self, QDropEvent)¶
-
dumpObjectInfo
(self)¶
-
dumpObjectTree
(self)¶
-
dynamicPropertyNames
(self) → object¶
-
effectiveWinId
(self) → sip.voidptr¶
-
ensurePolished
(self)¶
-
enterEvent
(self, QEvent)¶
-
error
(msg)¶ Display an error dialog with the specified message
Parameters: msg (str) – The message to include in the error dialog
-
event
(self, QEvent) → bool¶
-
eventFilter
(self, QObject, QEvent) → bool¶
-
excited_state_changed
¶
-
find
(sip.voidptr) → QWidget¶
-
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]
-
focusInEvent
(self, QFocusEvent)¶
-
focusNextChild
(self) → bool¶
-
focusNextPrevChild
(self, bool) → bool¶
-
focusOutEvent
(self, 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¶
-
getContentsMargins
(self) → Tuple[int, int, int, int]¶
-
getDefaultKeywords
()¶ The mmjag default DFT functional name is “”, which would cause a HF level of theory. Instead, set a default functional of B3LYP-D3.
Returns: A keyword dictionary with B3LYP-D3 set Return type: dict
-
getExcitedState
()¶ Return whether excited state check box is checked or not
Returns: If DFT or HF is currently selected, returns the state of the excited state checkbox. If LMP2 is currently selected (which has no spin unrestricted check box), returns None. Return type: bool or NoneType
-
getFunctional
()¶ Get the current DFT functional (ex. “B3LYP” or “PWB6K”). If the theory level is not DFT, then None will be returned.
Returns: The current DFT functional or None Return type: str or NoneType
-
getHamiltonian
()¶ Return the current Hamiltonian setting
Returns: The current Hamiltonian setting Return type: str
-
getMethod
()¶ Get the current method. If the level of theory is DFT, the method is the functional (ex. “B3LYP” or “PWB6K”). For all other levels of theory, the method is the level of theory (“HF” or “LMP2”).
Returns: The current method Return type: str
-
getMmJagKeywords
()¶ Return all keywords that should be put into the mmjag handle. This function should be defined in subclasses.
Returns: All keywords that should be put into the mmjag handle Return type: dict Raises: schrodinger.application.jaguar.gui.utils.JaguarSettingError – If any settings are invalid.
-
getSpinTreatment
()¶ Return whether spin unrestricted check box is checked or not
Returns: If DFT or HF is currently selected, returns the state of the spin unrestricted checkbox. If LMP2 is currently selected (which has no spin unrestricted check box), returns None. Return type: bool or NoneType
-
getTheoryLevel
()¶ Get the current theory level
Returns: The current theory level. Will be one of: “DFT”, “HF”, or “LMP2” Return type: str
-
grab
(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(-1, -1))) → QPixmap¶
-
grabGesture
(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())¶
-
grabKeyboard
(self)¶
-
grabMouse
(self)¶ grabMouse(self, Union[QCursor, Qt.CursorShape])
-
grabShortcut
(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) → int¶
-
graphicsEffect
(self) → QGraphicsEffect¶
-
graphicsProxyWidget
(self) → QGraphicsProxyWidget¶
-
hamiltonianChanged
¶
-
hasFocus
(self) → bool¶
-
hasHeightForWidth
(self) → bool¶
-
hasMouseTracking
(self) → bool¶
-
hasTabletTracking
(self) → bool¶
-
height
(self) → int¶
-
heightForWidth
(self, int) → int¶
-
heightMM
(self) → int¶
-
hide
(self)¶
-
hideEvent
(self, QHideEvent)¶
-
inherits
(self, str) → bool¶
-
initPainter
(self, QPainter)¶
-
inputMethodEvent
(self, QInputMethodEvent)¶
-
inputMethodHints
(self) → Qt.InputMethodHints¶
-
inputMethodQuery
(self, Qt.InputMethodQuery) → Any¶
-
insertAction
(self, QAction, QAction)¶
-
insertActions
(self, QAction, Iterable[QAction])¶
-
installEventFilter
(self, QObject)¶
-
isActiveWindow
(self) → bool¶
-
isAncestorOf
(self, QWidget) → bool¶
-
isEnabled
(self) → bool¶
-
isEnabledTo
(self, 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, QMetaMethod) → bool¶
-
isVisible
(self) → bool¶
-
isVisibleTo
(self, QWidget) → bool¶
-
isWidgetType
(self) → bool¶
-
isWindow
(self) → bool¶
-
isWindowModified
(self) → bool¶
-
isWindowType
(self) → bool¶
-
keyPressEvent
(self, QKeyEvent)¶
-
keyReleaseEvent
(self, QKeyEvent)¶
-
keyboardGrabber
() → QWidget¶
-
killTimer
(self, int)¶
-
layout
(self) → QLayout¶
-
layoutDirection
(self) → Qt.LayoutDirection¶
-
leaveEvent
(self, QEvent)¶
-
loadPerAtomSettings
(jag_input, eid=None, title=None)¶ Restore per-atom tab settings from mmjag keywords. This function should be defined in subclasses for any tabs that contain per-atom settings.
Parameters: - jag_input (
schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar settings to base the tab settings on - eid (str) – The entry id of the structure in
jag_input
- title (str) – The title of the structure in
jag_input
- jag_input (
-
loadSettings
(jag_input)¶ Restore tab settings from mmjag keywords. This function should be defined in subclasses.
Parameters: jag_input ( schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar settings to base the tab settings on
-
locale
(self) → QLocale¶
-
logicalDpiX
(self) → int¶
-
logicalDpiY
(self) → int¶
-
lower
(self)¶
-
mapFrom
(self, QWidget, QPoint) → QPoint¶
-
mapFromGlobal
(self, QPoint) → QPoint¶
-
mapFromParent
(self, QPoint) → QPoint¶
-
mapTo
(self, QWidget, QPoint) → QPoint¶
-
mapToGlobal
(self, QPoint) → QPoint¶
-
mapToParent
(self, QPoint) → QPoint¶
-
mask
(self) → QRegion¶
-
maximumHeight
(self) → int¶
-
maximumSize
(self) → QSize¶
-
maximumWidth
(self) → int¶
-
metaObject
(self) → QMetaObject¶
-
method_changed
¶
-
metric
(self, QPaintDevice.PaintDeviceMetric) → int¶
-
minimumHeight
(self) → int¶
-
minimumSize
(self) → QSize¶
-
minimumSizeHint
(self) → QSize¶
-
minimumWidth
(self) → int¶
-
mouseDoubleClickEvent
(self, QMouseEvent)¶
-
mouseGrabber
() → QWidget¶
-
mouseMoveEvent
(self, QMouseEvent)¶
-
mousePressEvent
(self, QMouseEvent)¶
-
mouseReleaseEvent
(self, QMouseEvent)¶
-
move
(self, QPoint)¶ move(self, int, int)
-
moveEvent
(self, QMoveEvent)¶
-
moveToThread
(self, QThread)¶
-
nativeEvent
(self, Union[QByteArray, bytes, bytearray], sip.voidptr) → Tuple[bool, int]¶
-
nativeParentWidget
(self) → QWidget¶
-
nextInFocusChain
(self) → QWidget¶
-
normalGeometry
(self) → QRect¶
-
objectName
(self) → str¶
-
objectNameChanged
¶ objectNameChanged(self, str) [signal]
-
overrideWindowFlags
(self, Union[Qt.WindowFlags, Qt.WindowType])¶
-
overrideWindowState
(self, Union[Qt.WindowStates, Qt.WindowState])¶
-
paintEngine
(self) → QPaintEngine¶
-
paintEvent
(self, 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, 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, PYQT_SIGNAL) → int¶
-
rect
(self) → QRect¶
-
releaseKeyboard
(self)¶
-
releaseMouse
(self)¶
-
releaseShortcut
(self, int)¶
-
removeAction
(self, QAction)¶
-
removeEventFilter
(self, QObject)¶
-
render
(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))¶ render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))
-
repaint
(self)¶ repaint(self, int, int, int, int) repaint(self, QRect) repaint(self, QRegion)
-
reset
()¶ Reset the tab to its original state. Note that this function is only necessary for settings that are not stored in the mmjag handle. For mmjag settings, reset will be carried out using
loadSettings
with a defaultschrodinger.application.jaguar.input.JaguarInput
object. This function should only be defined in subclasses if there are any settings that cannot be reset vialoadSettings
.
-
resize
(self, QSize)¶ resize(self, int, int)
-
resizeEvent
(self, QResizeEvent)¶
-
restoreGeometry
(self, Union[QByteArray, bytes, bytearray]) → bool¶
-
saveGeometry
(self) → QByteArray¶
-
saveSettings
(jag_input, eid)¶ Save tab settings in jaguar handle. It is only used for settings which are not defined using keywords (typically per-atom settings). This function should be defined in subclasses for any tabs that contain per- atom settings.
Parameters: - jag_input (
schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar handle to store the tab settings in - eid (str) – The entry id of the structure in
jag_input
- jag_input (
-
scroll
(self, int, int)¶ scroll(self, int, int, QRect)
-
sender
(self) → QObject¶
-
senderSignalIndex
(self) → int¶
-
setAcceptDrops
(self, bool)¶
-
setAccessibleDescription
(self, str)¶
-
setAccessibleName
(self, str)¶
-
setAttribute
(self, Qt.WidgetAttribute, on: bool = True)¶
-
setAutoFillBackground
(self, bool)¶
-
setBackgroundRole
(self, QPalette.ColorRole)¶
-
setBaseSize
(self, int, int)¶ setBaseSize(self, QSize)
-
setContentsMargins
(self, int, int, int, int)¶ setContentsMargins(self, QMargins)
-
setContextMenuPolicy
(self, Qt.ContextMenuPolicy)¶
-
setCursor
(self, Union[QCursor, Qt.CursorShape])¶
-
setDisabled
(self, bool)¶
-
setEnabled
(self, bool)¶
-
setFixedHeight
(self, int)¶
-
setFixedSize
(self, QSize)¶ setFixedSize(self, int, int)
-
setFixedWidth
(self, int)¶
-
setFocus
(self)¶ setFocus(self, Qt.FocusReason)
-
setFocusPolicy
(self, Qt.FocusPolicy)¶
-
setFocusProxy
(self, QWidget)¶
-
setFont
(self, QFont)¶
-
setForegroundRole
(self, QPalette.ColorRole)¶
-
setGeometry
(self, QRect)¶ setGeometry(self, int, int, int, int)
-
setGraphicsEffect
(self, QGraphicsEffect)¶
-
setHidden
(self, bool)¶
-
setInputMethodHints
(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])¶
-
setLayout
(self, QLayout)¶
-
setLayoutDirection
(self, Qt.LayoutDirection)¶
-
setLocale
(self, QLocale)¶
-
setMask
(self, QBitmap)¶ setMask(self, QRegion)
-
setMaximumHeight
(self, int)¶
-
setMaximumSize
(self, int, int)¶ setMaximumSize(self, QSize)
-
setMaximumWidth
(self, int)¶
-
setMinimumHeight
(self, int)¶
-
setMinimumSize
(self, int, int)¶ setMinimumSize(self, QSize)
-
setMinimumWidth
(self, int)¶
-
setMouseTracking
(self, bool)¶
-
setObjectName
(self, str)¶
-
setPalette
(self, QPalette)¶
-
setParent
(self, QWidget)¶ setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType])
-
setProperty
(self, str, Any) → bool¶
-
setShortcutAutoRepeat
(self, int, enabled: bool = True)¶
-
setShortcutEnabled
(self, int, enabled: bool = True)¶
-
setSizeIncrement
(self, int, int)¶ setSizeIncrement(self, QSize)
-
setSizePolicy
(self, QSizePolicy)¶ setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy)
-
setStatusTip
(self, str)¶
-
setStyle
(self, QStyle)¶
-
setStyleSheet
(self, str)¶
-
setTabOrder
(QWidget, QWidget)¶
-
setTabletTracking
(self, bool)¶
-
setToolTip
(self, str)¶
-
setToolTipDuration
(self, int)¶
-
setUpdatesEnabled
(self, bool)¶
-
setVisible
(self, bool)¶
-
setWhatsThis
(self, str)¶
-
setWindowFilePath
(self, str)¶
-
setWindowFlag
(self, Qt.WindowType, on: bool = True)¶
-
setWindowFlags
(self, Union[Qt.WindowFlags, Qt.WindowType])¶
-
setWindowIcon
(self, QIcon)¶
-
setWindowIconText
(self, str)¶
-
setWindowModality
(self, Qt.WindowModality)¶
-
setWindowModified
(self, bool)¶
-
setWindowOpacity
(self, float)¶
-
setWindowRole
(self, str)¶
-
setWindowState
(self, Union[Qt.WindowStates, Qt.WindowState])¶
-
setWindowTitle
(self, str)¶
-
setup
()¶ Perform tab specific initialization. This function should be defined in subclasses if initialization is needed.
-
show
(self)¶
-
showEvent
(self, QShowEvent)¶
-
showFullScreen
(self)¶
-
showMaximized
(self)¶
-
showMinimized
(self)¶
-
showNormal
(self)¶
-
signalsBlocked
(self) → bool¶
-
size
(self) → QSize¶
-
sizeHint
(self) → QSize¶
-
sizeIncrement
(self) → QSize¶
-
sizePolicy
(self) → QSizePolicy¶
-
spinTreatmentChanged
¶
-
stackUnder
(self, QWidget)¶
-
startTimer
(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) → int¶
-
staticMetaObject
= <PyQt5.QtCore.QMetaObject object>¶
-
statusTip
(self) → str¶
-
style
(self) → QStyle¶
-
styleSheet
(self) → str¶
-
tabletEvent
(self, QTabletEvent)¶
-
testAttribute
(self, Qt.WidgetAttribute) → bool¶
-
thread
(self) → QThread¶
-
timerEvent
(self, QTimerEvent)¶
-
toolTip
(self) → str¶
-
toolTipDuration
(self) → int¶
-
tr
(self, str, disambiguation: str = None, n: int = -1) → str¶
-
underMouse
(self) → bool¶
-
ungrabGesture
(self, Qt.GestureType)¶
-
unsetCursor
(self)¶
-
unsetLayoutDirection
(self)¶
-
unsetLocale
(self)¶
-
update
(self)¶ update(self, QRect) update(self, QRegion) update(self, int, int, int, int)
-
updateGeometry
(self)¶
-
updateMicroFocus
(self)¶
-
updatesEnabled
(self) → bool¶
-
validate
()¶ Make sure that the tab settings will allow a job to be run successfully. Note that this validation should not be redundant with that performed in
getMmJagKeywords
. Any tab setting that prevents valid mmjag keywords from being generated should causegetMmJagKeywords
to raise a JaguarSettingError. Any tab setting that allows mmjag keywords to be successfully generated but will result in a job failure should cause avalidate
fail. This function should be defined in subclasses if validation is needed.Returns: If the validation passes, None is returned. If the validation fails, a string that describes the error is returned. Return type: str or NoneType
-
visibleRegion
(self) → QRegion¶
-
warning
(msg)¶ Display a warning dialog with the specified message
Parameters: msg (str) – The message to include in the warning dialog
-
whatsThis
(self) → str¶
-
wheelEvent
(self, QWheelEvent)¶
-
width
(self) → int¶
-
widthMM
(self) → int¶
-
winId
(self) → sip.voidptr¶
-
window
(self) → QWidget¶
-
windowFilePath
(self) → str¶
-
windowFlags
(self) → Qt.WindowFlags¶
-
windowHandle
(self) → QWindow¶
-
windowIcon
(self) → QIcon¶
-
windowIconChanged
¶ windowIconChanged(self, QIcon) [signal]
-
windowIconText
(self) → str¶
-
windowIconTextChanged
¶ windowIconTextChanged(self, str) [signal]
-
windowModality
(self) → Qt.WindowModality¶
-
windowOpacity
(self) → float¶
-
windowRole
(self) → str¶
-
windowState
(self) → Qt.WindowStates¶
-
windowTitle
(self) → str¶
-
windowTitleChanged
¶ windowTitleChanged(self, str) [signal]
-
windowType
(self) → Qt.WindowType¶
-
x
(self) → int¶
-
y
(self) → int¶
-
-
class
schrodinger.application.jaguar.gui.tabs.theory_tab.
TheoryTabWithSoZora
(parent, input_selector=None)¶ Bases:
schrodinger.application.jaguar.gui.tabs.theory_tab.TheoryTab
A theory tab that includes Spin-orbit ZORA option. Used for Single Point Energy panel only!
-
HAMILTONIAN
= {'Nonrelativistic': '', 'Scalar ZORA (relativistic)': 'zora-1c', 'Spin-orbit ZORA (relativistic)': 'zora-2c'}¶
-
CORE_LOCALIZATION_METHODS
= {'Boys': 1, 'None': 0, 'Pipek-Mezey': 2, 'Pipek-Mezey (alt)': 3}¶
-
DFT_GRID_KEYWORDS
= frozenset({'gdftmed', 'gdftfine', 'gdftgrad'})¶
-
DFT_ONLY_KEYWORDS
= frozenset({'idft', 'dftname'})¶
-
DFT_OR_HF_KEYWORDS
= frozenset({'icis', 'iuhf', 'nroot', 'maxciit'})¶
-
DFT_OTHER
= ('B1B95', 'B1B95-D3', 'B3LYP-LOC', 'B3P86', 'B3PW91-D3', 'B97-1', 'B97-D', 'B98', 'BHandH', 'BHandHLYP', 'BLYP-D3', 'BNL', 'BP86-D3', 'BP86-VWN5', 'BPW91', 'CAM-B3LYP-D3', 'GAM', ('Hartree-Fock-Slater', 'HFS'), 'HCTH407', 'HSE03', 'HSE06', 'LRC-BLYP', 'M05', 'M05-2X', 'M05-2X-D3', 'M05-D3', 'M06-D3', 'M06-HF', 'M06-HF-D3', 'M08-HX', 'M08-SO', 'M11-L', 'MN12-L', 'MN15-L', 'MN15', 'MPW1K', 'MPW1PW91', 'MPWB1K-D3', 'N12', 'O3LYP', 'OLYP-D3', 'PBE-D3', 'PBE-ulg', 'PBE0-D3', 'PW6B95', 'PWB6K', 'PWPW91', 'SB98', 'SVWN', 'uPBE', 'uPBE0', 'wB97X-D', 'wPBE-D3', 'wPBEh', 'X3LYP', 'Xalpha')¶
-
DFT_RECOMMENDED_FUNCS
= {'A posteriori-corrected': ('B3LYP-D3', 'B3LYP-MM', 'B97-D3', 'M06-2X-D3', 'PW6B95-D3'), 'Gradient-corrected': ('BLYP', 'BP86', 'M06-L', 'OLYP', 'PBE'), 'Hybrid': ('B3LYP', 'B3PW91', 'M06', 'M06-2X', 'PBE0'), 'LDA': ('SVWN5',), 'Long range-corrected': ('CAM-B3LYP', 'M11', 'wB97', 'wB97x', 'wPBE')}¶
-
DrawChildren
= 2¶
-
DrawWindowBackground
= 1¶
-
EXCITED_STATE_CB_TEXT
= 'Excited state (TDDFT)'¶
-
EXCITED_STATE_TYPES
= {'Singlet': (1, 0), 'Singlet & Triplet': (1, 1), 'Triplet': (0, 1)}¶
-
GRID_DENSITY
= {'Fine': (-13, -13, -13), 'Maximum': (-14, -14, -14), 'Medium': (-10, -11, -12)}¶
-
GRID_DENSITY_REV
= {(-14, -14, -14): 'Maximum', (-13, -13, -13): 'Fine', (-10, -11, -12): 'Medium'}¶
-
HELP_TOPIC
= 'JAGUAR_TOPIC_THEORY_FOLDER'¶
-
IgnoreMask
= 4¶
-
LMP2_KEYWORDS
= frozenset({'iheter', 'loclmp2c', 'mp2', 'ireson', 'loclmp2v'})¶
-
NAME
= 'Theory'¶
-
class
PaintDeviceMetric
¶ 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.QtGui', '__dict__': <attribute '__dict__' of 'PaintDeviceMetric' objects>, '__doc__': None, '__reduce__': <method '_pickle_enum' of 'PaintDeviceMetric' 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.QtGui'¶
-
__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.
-
-
PdmDepth
= 6¶
-
PdmDevicePixelRatio
= 11¶
-
PdmDevicePixelRatioScaled
= 12¶
-
PdmDpiX
= 7¶
-
PdmDpiY
= 8¶
-
PdmHeight
= 2¶
-
PdmHeightMM
= 4¶
-
PdmNumColors
= 5¶
-
PdmPhysicalDpiX
= 9¶
-
PdmPhysicalDpiY
= 10¶
-
PdmWidth
= 1¶
-
PdmWidthMM
= 3¶
-
RESONANCE
= {'Full delocalization': 2, 'None': 0, 'Partial delocalization': 1}¶
-
class
RenderFlag
¶ 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.QtWidgets', '__or__': <slot wrapper '__or__' of 'RenderFlag' objects>, '__ror__': <slot wrapper '__ror__' of 'RenderFlag' objects>, '__dict__': <attribute '__dict__' of 'RenderFlag' objects>, '__doc__': None, '__reduce__': <method '_pickle_enum' of 'RenderFlag' 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.QtWidgets'¶
-
__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.
-
-
class
RenderFlags
¶ Bases:
sip.simplewrapper
QWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) QWidget.RenderFlags(QWidget.RenderFlags)
-
__and__
¶ Return self&value.
-
__bool__
¶ self != 0
-
__class__
¶ alias of
sip.wrappertype
-
__delattr__
¶ Implement delattr(self, name).
-
__dict__
= mappingproxy({'__module__': 'PyQt5.QtWidgets', '__hash__': <slot wrapper '__hash__' of 'RenderFlags' objects>, '__lt__': <slot wrapper '__lt__' of 'RenderFlags' objects>, '__le__': <slot wrapper '__le__' of 'RenderFlags' objects>, '__eq__': <slot wrapper '__eq__' of 'RenderFlags' objects>, '__ne__': <slot wrapper '__ne__' of 'RenderFlags' objects>, '__gt__': <slot wrapper '__gt__' of 'RenderFlags' objects>, '__ge__': <slot wrapper '__ge__' of 'RenderFlags' objects>, '__bool__': <slot wrapper '__bool__' of 'RenderFlags' objects>, '__invert__': <slot wrapper '__invert__' of 'RenderFlags' objects>, '__and__': <slot wrapper '__and__' of 'RenderFlags' objects>, '__rand__': <slot wrapper '__rand__' of 'RenderFlags' objects>, '__xor__': <slot wrapper '__xor__' of 'RenderFlags' objects>, '__rxor__': <slot wrapper '__rxor__' of 'RenderFlags' objects>, '__or__': <slot wrapper '__or__' of 'RenderFlags' objects>, '__ror__': <slot wrapper '__ror__' of 'RenderFlags' objects>, '__int__': <slot wrapper '__int__' of 'RenderFlags' objects>, '__iand__': <slot wrapper '__iand__' of 'RenderFlags' objects>, '__ixor__': <slot wrapper '__ixor__' of 'RenderFlags' objects>, '__ior__': <slot wrapper '__ior__' of 'RenderFlags' objects>, '__weakref__': <attribute '__weakref__' of 'RenderFlags' objects>, '__doc__': 'QWidget.RenderFlags()\nQWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag])\nQWidget.RenderFlags(QWidget.RenderFlags)'})¶
-
__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).
-
__iand__
¶ Return self&=value.
-
__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
-
__ior__
¶ Return self|=value.
-
__ixor__
¶ Return self^=value.
-
__le__
¶ Return self<=value.
-
__lt__
¶ Return self<value.
-
__module__
= 'PyQt5.QtWidgets'¶
-
__ne__
¶ Return self!=value.
-
__new__
()¶ Create and return a new object. See help(type) for accurate signature.
-
__or__
¶ Return self|value.
-
__rand__
¶ Return value&self.
-
__reduce__
()¶ helper for pickle
-
__reduce_ex__
()¶ helper for pickle
-
__repr__
¶ Return repr(self).
-
__ror__
¶ Return value|self.
-
__rxor__
¶ Return value^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)
-
__xor__
¶ Return self^value.
-
-
THEORY_COMBO_DFT
= 0¶
-
THEORY_COMBO_HF
= 1¶
-
THEORY_COMBO_LMP2
= 2¶
-
THEORY_INDICES
= {0: 'DFT', 1: 'HF', 2: 'LMP2'}¶
-
THEORY_TO_INDEX
= {'DFT': 0, 'HF': 1, 'LMP2': 2}¶
-
UI_MODULES
= (<module 'schrodinger.application.jaguar.gui.ui.theory_tab_ui' from '/scr/buildbot/savedbuilds/2018-4/NB/build-145/internal/lib/python3.6/site-packages/schrodinger/application/jaguar/gui/ui/theory_tab_ui.py'>,)¶
-
VALENCE_LOCALIZATION_METHODS
= {'Boys': 1, 'Pipek-Mezey': 2, 'Pipek-Mezey (alt)': 3}¶
-
__class__
¶ alias of
sip.wrappertype
-
__delattr__
¶ Implement delattr(self, name).
-
__dict__
= mappingproxy({'__module__': 'schrodinger.application.jaguar.gui.tabs.theory_tab', '__doc__': '\n A theory tab that includes Spin-orbit ZORA option. Used for\n Single Point Energy panel only!\n ', 'HAMILTONIAN': OrderedDict([('Nonrelativistic', ''), ('Scalar ZORA (relativistic)', 'zora-1c'), ('Spin-orbit ZORA (relativistic)', 'zora-2c')])})¶
-
__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, input_selector=None)¶ Perform common tab initialization. All tab specific initialization should go in setup().
Parameters: - parent (
PyQt5.QtWidgets.QWidget
) – The Qt parent widget - input_selector (
schrodinger.ui.qt.input_selector.InputSelector
) – The panel’s input selector widget, if available.
- parent (
-
__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.tabs.theory_tab'¶
-
__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)
-
acceptDrops
(self) → bool¶
-
accessibleDescription
(self) → str¶
-
accessibleName
(self) → str¶
-
actionEvent
(self, QActionEvent)¶
-
actions
(self) → List[QAction]¶
-
activate
()¶ This function will be called whenever the user selects this tab. Subclasses can override it if necessary to, e.g., activate picking.
-
activateWindow
(self)¶
-
addAction
(self, QAction)¶
-
addActions
(self, object)¶
-
adjustSize
(self)¶
-
autoFillBackground
(self) → bool¶
-
backgroundRole
(self) → QPalette.ColorRole¶
-
baseSize
(self) → QSize¶
-
blockSignals
(self, bool) → bool¶
-
changeEvent
(self, QEvent)¶
-
childAt
(self, QPoint) → QWidget¶ childAt(self, int, int) -> QWidget
-
childEvent
(self, QChildEvent)¶
-
children
(self) → object¶
-
childrenRect
(self) → QRect¶
-
childrenRegion
(self) → QRegion¶
-
clearFocus
(self)¶
-
clearMask
(self)¶
-
close
(self) → bool¶
-
closeEvent
(self, QCloseEvent)¶
-
colorCount
(self) → int¶
-
connectNotify
(self, QMetaMethod)¶
-
contentsMargins
(self) → QMargins¶
-
contentsRect
(self) → QRect¶
-
contextMenuEvent
(self, QContextMenuEvent)¶
-
contextMenuPolicy
(self) → Qt.ContextMenuPolicy¶
-
create
(self, window: sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)¶
-
createWindowContainer
(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) → QWidget¶
-
cursor
(self) → QCursor¶
-
customContextMenuRequested
¶ customContextMenuRequested(self, QPoint) [signal]
-
customEvent
(self, QEvent)¶
-
deactivate
()¶ This function will be called whenever the user selects a different tab. Subclasses can override it if necessary to, e.g., deactivate picking.
-
deleteLater
(self)¶
-
depth
(self) → int¶
-
destroy
(self, destroyWindow: bool = True, destroySubWindows: bool = True)¶
-
destroyed
¶ destroyed(self, QObject = None) [signal]
-
devType
(self) → int¶
-
devicePixelRatio
(self) → int¶
-
devicePixelRatioF
(self) → float¶
-
devicePixelRatioFScale
() → float¶
-
disconnect
(self)¶
-
disconnectNotify
(self, QMetaMethod)¶
-
dragEnterEvent
(self, QDragEnterEvent)¶
-
dragLeaveEvent
(self, QDragLeaveEvent)¶
-
dragMoveEvent
(self, QDragMoveEvent)¶
-
dropEvent
(self, QDropEvent)¶
-
dumpObjectInfo
(self)¶
-
dumpObjectTree
(self)¶
-
dynamicPropertyNames
(self) → object¶
-
effectiveWinId
(self) → sip.voidptr¶
-
ensurePolished
(self)¶
-
enterEvent
(self, QEvent)¶
-
error
(msg)¶ Display an error dialog with the specified message
Parameters: msg (str) – The message to include in the error dialog
-
event
(self, QEvent) → bool¶
-
eventFilter
(self, QObject, QEvent) → bool¶
-
excited_state_changed
¶
-
find
(sip.voidptr) → QWidget¶
-
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]
-
focusInEvent
(self, QFocusEvent)¶
-
focusNextChild
(self) → bool¶
-
focusNextPrevChild
(self, bool) → bool¶
-
focusOutEvent
(self, 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¶
-
getContentsMargins
(self) → Tuple[int, int, int, int]¶
-
getDefaultKeywords
()¶ The mmjag default DFT functional name is “”, which would cause a HF level of theory. Instead, set a default functional of B3LYP-D3.
Returns: A keyword dictionary with B3LYP-D3 set Return type: dict
-
getExcitedState
()¶ Return whether excited state check box is checked or not
Returns: If DFT or HF is currently selected, returns the state of the excited state checkbox. If LMP2 is currently selected (which has no spin unrestricted check box), returns None. Return type: bool or NoneType
-
getFunctional
()¶ Get the current DFT functional (ex. “B3LYP” or “PWB6K”). If the theory level is not DFT, then None will be returned.
Returns: The current DFT functional or None Return type: str or NoneType
-
getHamiltonian
()¶ Return the current Hamiltonian setting
Returns: The current Hamiltonian setting Return type: str
-
getMethod
()¶ Get the current method. If the level of theory is DFT, the method is the functional (ex. “B3LYP” or “PWB6K”). For all other levels of theory, the method is the level of theory (“HF” or “LMP2”).
Returns: The current method Return type: str
-
getMmJagKeywords
()¶ Return all keywords that should be put into the mmjag handle. This function should be defined in subclasses.
Returns: All keywords that should be put into the mmjag handle Return type: dict Raises: schrodinger.application.jaguar.gui.utils.JaguarSettingError – If any settings are invalid.
-
getSpinTreatment
()¶ Return whether spin unrestricted check box is checked or not
Returns: If DFT or HF is currently selected, returns the state of the spin unrestricted checkbox. If LMP2 is currently selected (which has no spin unrestricted check box), returns None. Return type: bool or NoneType
-
getTheoryLevel
()¶ Get the current theory level
Returns: The current theory level. Will be one of: “DFT”, “HF”, or “LMP2” Return type: str
-
grab
(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(-1, -1))) → QPixmap¶
-
grabGesture
(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())¶
-
grabKeyboard
(self)¶
-
grabMouse
(self)¶ grabMouse(self, Union[QCursor, Qt.CursorShape])
-
grabShortcut
(self, Union[QKeySequence, QKeySequence.StandardKey, str, int], context: Qt.ShortcutContext = Qt.WindowShortcut) → int¶
-
graphicsEffect
(self) → QGraphicsEffect¶
-
graphicsProxyWidget
(self) → QGraphicsProxyWidget¶
-
hamiltonianChanged
¶
-
hasFocus
(self) → bool¶
-
hasHeightForWidth
(self) → bool¶
-
hasMouseTracking
(self) → bool¶
-
hasTabletTracking
(self) → bool¶
-
height
(self) → int¶
-
heightForWidth
(self, int) → int¶
-
heightMM
(self) → int¶
-
hide
(self)¶
-
hideEvent
(self, QHideEvent)¶
-
inherits
(self, str) → bool¶
-
initPainter
(self, QPainter)¶
-
inputMethodEvent
(self, QInputMethodEvent)¶
-
inputMethodHints
(self) → Qt.InputMethodHints¶
-
inputMethodQuery
(self, Qt.InputMethodQuery) → Any¶
-
insertAction
(self, QAction, QAction)¶
-
insertActions
(self, QAction, Iterable[QAction])¶
-
installEventFilter
(self, QObject)¶
-
isActiveWindow
(self) → bool¶
-
isAncestorOf
(self, QWidget) → bool¶
-
isEnabled
(self) → bool¶
-
isEnabledTo
(self, 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, QMetaMethod) → bool¶
-
isVisible
(self) → bool¶
-
isVisibleTo
(self, QWidget) → bool¶
-
isWidgetType
(self) → bool¶
-
isWindow
(self) → bool¶
-
isWindowModified
(self) → bool¶
-
isWindowType
(self) → bool¶
-
keyPressEvent
(self, QKeyEvent)¶
-
keyReleaseEvent
(self, QKeyEvent)¶
-
keyboardGrabber
() → QWidget¶
-
killTimer
(self, int)¶
-
layout
(self) → QLayout¶
-
layoutDirection
(self) → Qt.LayoutDirection¶
-
leaveEvent
(self, QEvent)¶
-
loadPerAtomSettings
(jag_input, eid=None, title=None)¶ Restore per-atom tab settings from mmjag keywords. This function should be defined in subclasses for any tabs that contain per-atom settings.
Parameters: - jag_input (
schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar settings to base the tab settings on - eid (str) – The entry id of the structure in
jag_input
- title (str) – The title of the structure in
jag_input
- jag_input (
-
loadSettings
(jag_input)¶ Restore tab settings from mmjag keywords. This function should be defined in subclasses.
Parameters: jag_input ( schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar settings to base the tab settings on
-
locale
(self) → QLocale¶
-
logicalDpiX
(self) → int¶
-
logicalDpiY
(self) → int¶
-
lower
(self)¶
-
mapFrom
(self, QWidget, QPoint) → QPoint¶
-
mapFromGlobal
(self, QPoint) → QPoint¶
-
mapFromParent
(self, QPoint) → QPoint¶
-
mapTo
(self, QWidget, QPoint) → QPoint¶
-
mapToGlobal
(self, QPoint) → QPoint¶
-
mapToParent
(self, QPoint) → QPoint¶
-
mask
(self) → QRegion¶
-
maximumHeight
(self) → int¶
-
maximumSize
(self) → QSize¶
-
maximumWidth
(self) → int¶
-
metaObject
(self) → QMetaObject¶
-
method_changed
¶
-
metric
(self, QPaintDevice.PaintDeviceMetric) → int¶
-
minimumHeight
(self) → int¶
-
minimumSize
(self) → QSize¶
-
minimumSizeHint
(self) → QSize¶
-
minimumWidth
(self) → int¶
-
mouseDoubleClickEvent
(self, QMouseEvent)¶
-
mouseGrabber
() → QWidget¶
-
mouseMoveEvent
(self, QMouseEvent)¶
-
mousePressEvent
(self, QMouseEvent)¶
-
mouseReleaseEvent
(self, QMouseEvent)¶
-
move
(self, QPoint)¶ move(self, int, int)
-
moveEvent
(self, QMoveEvent)¶
-
moveToThread
(self, QThread)¶
-
nativeEvent
(self, Union[QByteArray, bytes, bytearray], sip.voidptr) → Tuple[bool, int]¶
-
nativeParentWidget
(self) → QWidget¶
-
nextInFocusChain
(self) → QWidget¶
-
normalGeometry
(self) → QRect¶
-
objectName
(self) → str¶
-
objectNameChanged
¶ objectNameChanged(self, str) [signal]
-
overrideWindowFlags
(self, Union[Qt.WindowFlags, Qt.WindowType])¶
-
overrideWindowState
(self, Union[Qt.WindowStates, Qt.WindowState])¶
-
paintEngine
(self) → QPaintEngine¶
-
paintEvent
(self, 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, 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, PYQT_SIGNAL) → int¶
-
rect
(self) → QRect¶
-
releaseKeyboard
(self)¶
-
releaseMouse
(self)¶
-
releaseShortcut
(self, int)¶
-
removeAction
(self, QAction)¶
-
removeEventFilter
(self, QObject)¶
-
render
(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))¶ render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))
-
repaint
(self)¶ repaint(self, int, int, int, int) repaint(self, QRect) repaint(self, QRegion)
-
reset
()¶ Reset the tab to its original state. Note that this function is only necessary for settings that are not stored in the mmjag handle. For mmjag settings, reset will be carried out using
loadSettings
with a defaultschrodinger.application.jaguar.input.JaguarInput
object. This function should only be defined in subclasses if there are any settings that cannot be reset vialoadSettings
.
-
resize
(self, QSize)¶ resize(self, int, int)
-
resizeEvent
(self, QResizeEvent)¶
-
restoreGeometry
(self, Union[QByteArray, bytes, bytearray]) → bool¶
-
saveGeometry
(self) → QByteArray¶
-
saveSettings
(jag_input, eid)¶ Save tab settings in jaguar handle. It is only used for settings which are not defined using keywords (typically per-atom settings). This function should be defined in subclasses for any tabs that contain per- atom settings.
Parameters: - jag_input (
schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar handle to store the tab settings in - eid (str) – The entry id of the structure in
jag_input
- jag_input (
-
scroll
(self, int, int)¶ scroll(self, int, int, QRect)
-
sender
(self) → QObject¶
-
senderSignalIndex
(self) → int¶
-
setAcceptDrops
(self, bool)¶
-
setAccessibleDescription
(self, str)¶
-
setAccessibleName
(self, str)¶
-
setAttribute
(self, Qt.WidgetAttribute, on: bool = True)¶
-
setAutoFillBackground
(self, bool)¶
-
setBackgroundRole
(self, QPalette.ColorRole)¶
-
setBaseSize
(self, int, int)¶ setBaseSize(self, QSize)
-
setContentsMargins
(self, int, int, int, int)¶ setContentsMargins(self, QMargins)
-
setContextMenuPolicy
(self, Qt.ContextMenuPolicy)¶
-
setCursor
(self, Union[QCursor, Qt.CursorShape])¶
-
setDisabled
(self, bool)¶
-
setEnabled
(self, bool)¶
-
setFixedHeight
(self, int)¶
-
setFixedSize
(self, QSize)¶ setFixedSize(self, int, int)
-
setFixedWidth
(self, int)¶
-
setFocus
(self)¶ setFocus(self, Qt.FocusReason)
-
setFocusPolicy
(self, Qt.FocusPolicy)¶
-
setFocusProxy
(self, QWidget)¶
-
setFont
(self, QFont)¶
-
setForegroundRole
(self, QPalette.ColorRole)¶
-
setGeometry
(self, QRect)¶ setGeometry(self, int, int, int, int)
-
setGraphicsEffect
(self, QGraphicsEffect)¶
-
setHidden
(self, bool)¶
-
setInputMethodHints
(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])¶
-
setLayout
(self, QLayout)¶
-
setLayoutDirection
(self, Qt.LayoutDirection)¶
-
setLocale
(self, QLocale)¶
-
setMask
(self, QBitmap)¶ setMask(self, QRegion)
-
setMaximumHeight
(self, int)¶
-
setMaximumSize
(self, int, int)¶ setMaximumSize(self, QSize)
-
setMaximumWidth
(self, int)¶
-
setMinimumHeight
(self, int)¶
-
setMinimumSize
(self, int, int)¶ setMinimumSize(self, QSize)
-
setMinimumWidth
(self, int)¶
-
setMouseTracking
(self, bool)¶
-
setObjectName
(self, str)¶
-
setPalette
(self, QPalette)¶
-
setParent
(self, QWidget)¶ setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType])
-
setProperty
(self, str, Any) → bool¶
-
setShortcutAutoRepeat
(self, int, enabled: bool = True)¶
-
setShortcutEnabled
(self, int, enabled: bool = True)¶
-
setSizeIncrement
(self, int, int)¶ setSizeIncrement(self, QSize)
-
setSizePolicy
(self, QSizePolicy)¶ setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy)
-
setStatusTip
(self, str)¶
-
setStyle
(self, QStyle)¶
-
setStyleSheet
(self, str)¶
-
setTabOrder
(QWidget, QWidget)¶
-
setTabletTracking
(self, bool)¶
-
setToolTip
(self, str)¶
-
setToolTipDuration
(self, int)¶
-
setUpdatesEnabled
(self, bool)¶
-
setVisible
(self, bool)¶
-
setWhatsThis
(self, str)¶
-
setWindowFilePath
(self, str)¶
-
setWindowFlag
(self, Qt.WindowType, on: bool = True)¶
-
setWindowFlags
(self, Union[Qt.WindowFlags, Qt.WindowType])¶
-
setWindowIcon
(self, QIcon)¶
-
setWindowIconText
(self, str)¶
-
setWindowModality
(self, Qt.WindowModality)¶
-
setWindowModified
(self, bool)¶
-
setWindowOpacity
(self, float)¶
-
setWindowRole
(self, str)¶
-
setWindowState
(self, Union[Qt.WindowStates, Qt.WindowState])¶
-
setWindowTitle
(self, str)¶
-
setup
()¶ Perform tab specific initialization. This function should be defined in subclasses if initialization is needed.
-
show
(self)¶
-
showEvent
(self, QShowEvent)¶
-
showFullScreen
(self)¶
-
showMaximized
(self)¶
-
showMinimized
(self)¶
-
showNormal
(self)¶
-
signalsBlocked
(self) → bool¶
-
size
(self) → QSize¶
-
sizeHint
(self) → QSize¶
-
sizeIncrement
(self) → QSize¶
-
sizePolicy
(self) → QSizePolicy¶
-
spinTreatmentChanged
¶
-
stackUnder
(self, QWidget)¶
-
startTimer
(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) → int¶
-
staticMetaObject
= <PyQt5.QtCore.QMetaObject object>¶
-
statusTip
(self) → str¶
-
style
(self) → QStyle¶
-
styleSheet
(self) → str¶
-
tabletEvent
(self, QTabletEvent)¶
-
testAttribute
(self, Qt.WidgetAttribute) → bool¶
-
thread
(self) → QThread¶
-
timerEvent
(self, QTimerEvent)¶
-
toolTip
(self) → str¶
-
toolTipDuration
(self) → int¶
-
tr
(self, str, disambiguation: str = None, n: int = -1) → str¶
-
underMouse
(self) → bool¶
-
ungrabGesture
(self, Qt.GestureType)¶
-
unsetCursor
(self)¶
-
unsetLayoutDirection
(self)¶
-
unsetLocale
(self)¶
-
update
(self)¶ update(self, QRect) update(self, QRegion) update(self, int, int, int, int)
-
updateGeometry
(self)¶
-
updateMicroFocus
(self)¶
-
updatesEnabled
(self) → bool¶
-
validate
()¶ Make sure that the tab settings will allow a job to be run successfully. Note that this validation should not be redundant with that performed in
getMmJagKeywords
. Any tab setting that prevents valid mmjag keywords from being generated should causegetMmJagKeywords
to raise a JaguarSettingError. Any tab setting that allows mmjag keywords to be successfully generated but will result in a job failure should cause avalidate
fail. This function should be defined in subclasses if validation is needed.Returns: If the validation passes, None is returned. If the validation fails, a string that describes the error is returned. Return type: str or NoneType
-
visibleRegion
(self) → QRegion¶
-
warning
(msg)¶ Display a warning dialog with the specified message
Parameters: msg (str) – The message to include in the warning dialog
-
whatsThis
(self) → str¶
-
wheelEvent
(self, QWheelEvent)¶
-
width
(self) → int¶
-
widthMM
(self) → int¶
-
winId
(self) → sip.voidptr¶
-
window
(self) → QWidget¶
-
windowFilePath
(self) → str¶
-
windowFlags
(self) → Qt.WindowFlags¶
-
windowHandle
(self) → QWindow¶
-
windowIcon
(self) → QIcon¶
-
windowIconChanged
¶ windowIconChanged(self, QIcon) [signal]
-
windowIconText
(self) → str¶
-
windowIconTextChanged
¶ windowIconTextChanged(self, str) [signal]
-
windowModality
(self) → Qt.WindowModality¶
-
windowOpacity
(self) → float¶
-
windowRole
(self) → str¶
-
windowState
(self) → Qt.WindowStates¶
-
windowTitle
(self) → str¶
-
windowTitleChanged
¶ windowTitleChanged(self, str) [signal]
-
windowType
(self) → Qt.WindowType¶
-
x
(self) → int¶
-
y
(self) → int¶
-
-
class
schrodinger.application.jaguar.gui.tabs.theory_tab.
ComboRadioSelector
(category_dict, parent=None)¶ Bases:
PyQt5.QtWidgets.QWidget
This is compound widget for selecting categorized choices. The categories are presented in a combo box, and the choices are shown below as a set of radio buttons that is dynamically generated every time the category is changed.
When a category is selected, the previous choice for that category is remembered and re-selected.
The choiceChanged signal is emitted any time the current choice is changed. This includes when the category combo is changed by the user and when the current choice is changed programmatically via the setCurrentChoice() method.
-
choiceChanged
¶
-
__init__
(category_dict, parent=None)¶ Initializes the widget with source data.
Parameters: category_dict (dict of str mapped to list of str) – a dictionary mapping category name to a list of strings representing all the choices for that category. To specify an ordering for categories in the combobox, use an OrderedDict.
-
setData
(category_dict)¶ Set the source data for this widget. See the constructor documentation for details on the category_dict argument.
-
onCategoryChanged
(index)¶ Responds to changes in the combobox selection by updating radio buttons with the choices for the selected category.
Parameters: index (int) – index of selected category in combobox.
-
currentChoice
()¶ Returns the currently selected choice as a string.
-
setCurrentChoice
(choice)¶ Sets the currently selected choice, changing the category if necessary. If a choice appears in more than one category, the first occurrence will be selected.
Parameters: choice (str) – the choice to be selected
-
currentCategory
()¶ Returns the currently selected category.
-
DrawChildren
= 2¶
-
DrawWindowBackground
= 1¶
-
IgnoreMask
= 4¶
-
class
PaintDeviceMetric
¶ 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.QtGui', '__dict__': <attribute '__dict__' of 'PaintDeviceMetric' objects>, '__doc__': None, '__reduce__': <method '_pickle_enum' of 'PaintDeviceMetric' 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.QtGui'¶
-
__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.
-
-
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
¶ 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.QtWidgets', '__or__': <slot wrapper '__or__' of 'RenderFlag' objects>, '__ror__': <slot wrapper '__ror__' of 'RenderFlag' objects>, '__dict__': <attribute '__dict__' of 'RenderFlag' objects>, '__doc__': None, '__reduce__': <method '_pickle_enum' of 'RenderFlag' 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.QtWidgets'¶
-
__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.
-
-
class
RenderFlags
¶ Bases:
sip.simplewrapper
QWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) QWidget.RenderFlags(QWidget.RenderFlags)
-
__and__
¶ Return self&value.
-
__bool__
¶ self != 0
-
__class__
¶ alias of
sip.wrappertype
-
__delattr__
¶ Implement delattr(self, name).
-
__dict__
= mappingproxy({'__module__': 'PyQt5.QtWidgets', '__hash__': <slot wrapper '__hash__' of 'RenderFlags' objects>, '__lt__': <slot wrapper '__lt__' of 'RenderFlags' objects>, '__le__': <slot wrapper '__le__' of 'RenderFlags' objects>, '__eq__': <slot wrapper '__eq__' of 'RenderFlags' objects>, '__ne__': <slot wrapper '__ne__' of 'RenderFlags' objects>, '__gt__': <slot wrapper '__gt__' of 'RenderFlags' objects>, '__ge__': <slot wrapper '__ge__' of 'RenderFlags' objects>, '__bool__': <slot wrapper '__bool__' of 'RenderFlags' objects>, '__invert__': <slot wrapper '__invert__' of 'RenderFlags' objects>, '__and__': <slot wrapper '__and__' of 'RenderFlags' objects>, '__rand__': <slot wrapper '__rand__' of 'RenderFlags' objects>, '__xor__': <slot wrapper '__xor__' of 'RenderFlags' objects>, '__rxor__': <slot wrapper '__rxor__' of 'RenderFlags' objects>, '__or__': <slot wrapper '__or__' of 'RenderFlags' objects>, '__ror__': <slot wrapper '__ror__' of 'RenderFlags' objects>, '__int__': <slot wrapper '__int__' of 'RenderFlags' objects>, '__iand__': <slot wrapper '__iand__' of 'RenderFlags' objects>, '__ixor__': <slot wrapper '__ixor__' of 'RenderFlags' objects>, '__ior__': <slot wrapper '__ior__' of 'RenderFlags' objects>, '__weakref__': <attribute '__weakref__' of 'RenderFlags' objects>, '__doc__': 'QWidget.RenderFlags()\nQWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag])\nQWidget.RenderFlags(QWidget.RenderFlags)'})¶
-
__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).
-
__iand__
¶ Return self&=value.
-
__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
-
__ior__
¶ Return self|=value.
-
__ixor__
¶ Return self^=value.
-
__le__
¶ Return self<=value.
-
__lt__
¶ Return self<value.
-
__module__
= 'PyQt5.QtWidgets'¶
-
__ne__
¶ Return self!=value.
-
__new__
()¶ Create and return a new object. See help(type) for accurate signature.
-
__or__
¶ Return self|value.
-
__rand__
¶ Return value&self.
-
__reduce__
()¶ helper for pickle
-
__reduce_ex__
()¶ helper for pickle
-
__repr__
¶ Return repr(self).
-
__ror__
¶ Return value|self.
-
__rxor__
¶ Return value^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)
-
__xor__
¶ Return self^value.
-
-
__class__
¶ alias of
sip.wrappertype
-
__delattr__
¶ Implement delattr(self, name).
-
__dict__
= mappingproxy({'__module__': 'schrodinger.application.jaguar.gui.tabs.theory_tab', '__doc__': '\n This is compound widget for selecting categorized choices. The categories\n are presented in a combo box, and the choices are shown below as a set of\n radio buttons that is dynamically generated every time the category is\n changed.\n\n When a category is selected, the previous choice for that category is\n remembered and re-selected.\n\n The choiceChanged signal is emitted any time the current choice is changed.\n This includes when the category combo is changed by the user and when the\n current choice is changed programmatically via the setCurrentChoice()\n method.\n\n ', 'choiceChanged': <unbound PYQT_SIGNAL ComboRadioSelector.choiceChanged[]>, '__init__': <function ComboRadioSelector.__init__>, 'setData': <function ComboRadioSelector.setData>, 'onCategoryChanged': <function ComboRadioSelector.onCategoryChanged>, 'currentChoice': <function ComboRadioSelector.currentChoice>, 'setCurrentChoice': <function ComboRadioSelector.setCurrentChoice>, 'currentCategory': <function ComboRadioSelector.currentCategory>})¶
-
__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_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.tabs.theory_tab'¶
-
__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)
-
acceptDrops
(self) → bool¶
-
accessibleDescription
(self) → str¶
-
accessibleName
(self) → str¶
-
actionEvent
(self, QActionEvent)¶
-
actions
(self) → List[QAction]¶
-
activateWindow
(self)¶
-
addAction
(self, QAction)¶
-
addActions
(self, object)¶
-
adjustSize
(self)¶
-
autoFillBackground
(self) → bool¶
-
backgroundRole
(self) → QPalette.ColorRole¶
-
baseSize
(self) → QSize¶
-
blockSignals
(self, bool) → bool¶
-
changeEvent
(self, QEvent)¶
-
childAt
(self, QPoint) → QWidget¶ childAt(self, int, int) -> QWidget
-
childEvent
(self, QChildEvent)¶
-
children
(self) → object¶
-
childrenRect
(self) → QRect¶
-
childrenRegion
(self) → QRegion¶
-
clearFocus
(self)¶
-
clearMask
(self)¶
-
close
(self) → bool¶
-
closeEvent
(self, QCloseEvent)¶
-
colorCount
(self) → int¶
-
connectNotify
(self, QMetaMethod)¶
-
contentsMargins
(self) → QMargins¶
-
contentsRect
(self) → QRect¶
-
contextMenuEvent
(self, QContextMenuEvent)¶
-
contextMenuPolicy
(self) → Qt.ContextMenuPolicy¶
-
create
(self, window: sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)¶
-
createWindowContainer
(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) → QWidget¶
-
cursor
(self) → QCursor¶
-
customContextMenuRequested
¶ customContextMenuRequested(self, QPoint) [signal]
-
customEvent
(self, QEvent)¶
-
deleteLater
(self)¶
-
depth
(self) → int¶
-
destroy
(self, destroyWindow: bool = True, destroySubWindows: bool = True)¶
-
destroyed
¶ destroyed(self, QObject = None) [signal]
-
devType
(self) → int¶
-
devicePixelRatio
(self) → int¶
-
devicePixelRatioF
(self) → float¶
-
devicePixelRatioFScale
() → float¶
-
disconnect
(self)¶
-
disconnectNotify
(self, QMetaMethod)¶
-
dragEnterEvent
(self, QDragEnterEvent)¶
-
dragLeaveEvent
(self, QDragLeaveEvent)¶
-
dragMoveEvent
(self, QDragMoveEvent)¶
-
dropEvent
(self, QDropEvent)¶
-
dumpObjectInfo
(self)¶
-
dumpObjectTree
(self)¶
-
dynamicPropertyNames
(self) → object¶
-
effectiveWinId
(self) → sip.voidptr¶
-
ensurePolished
(self)¶
-
enterEvent
(self, QEvent)¶
-
event
(self, QEvent) → bool¶
-
eventFilter
(self, QObject, QEvent) → bool¶
-
find
(sip.voidptr) → QWidget¶
-
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]
-
focusInEvent
(self, QFocusEvent)¶
-
focusNextChild
(self) → bool¶
-
focusNextPrevChild
(self, bool) → bool¶
-
focusOutEvent
(self, 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¶
-
getContentsMargins
(self) → Tuple[int, int, int, int]¶
-
grab
(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(-1, -1))) → QPixmap¶
-
grabGesture
(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())¶
-
grabKeyboard
(self)¶
-
grabMouse
(self)¶ grabMouse(self, Union[QCursor, Qt.CursorShape])
-
grabShortcut
(self, 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, int) → int¶
-
heightMM
(self) → int¶
-
hide
(self)¶
-
hideEvent
(self, QHideEvent)¶
-
inherits
(self, str) → bool¶
-
initPainter
(self, QPainter)¶
-
inputMethodEvent
(self, QInputMethodEvent)¶
-
inputMethodHints
(self) → Qt.InputMethodHints¶
-
inputMethodQuery
(self, Qt.InputMethodQuery) → Any¶
-
insertAction
(self, QAction, QAction)¶
-
insertActions
(self, QAction, Iterable[QAction])¶
-
installEventFilter
(self, QObject)¶
-
isActiveWindow
(self) → bool¶
-
isAncestorOf
(self, QWidget) → bool¶
-
isEnabled
(self) → bool¶
-
isEnabledTo
(self, 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, QMetaMethod) → bool¶
-
isVisible
(self) → bool¶
-
isVisibleTo
(self, QWidget) → bool¶
-
isWidgetType
(self) → bool¶
-
isWindow
(self) → bool¶
-
isWindowModified
(self) → bool¶
-
isWindowType
(self) → bool¶
-
keyPressEvent
(self, QKeyEvent)¶
-
keyReleaseEvent
(self, QKeyEvent)¶
-
keyboardGrabber
() → QWidget¶
-
killTimer
(self, int)¶
-
layout
(self) → QLayout¶
-
layoutDirection
(self) → Qt.LayoutDirection¶
-
leaveEvent
(self, QEvent)¶
-
locale
(self) → QLocale¶
-
logicalDpiX
(self) → int¶
-
logicalDpiY
(self) → int¶
-
lower
(self)¶
-
mapFrom
(self, QWidget, QPoint) → QPoint¶
-
mapFromGlobal
(self, QPoint) → QPoint¶
-
mapFromParent
(self, QPoint) → QPoint¶
-
mapTo
(self, QWidget, QPoint) → QPoint¶
-
mapToGlobal
(self, QPoint) → QPoint¶
-
mapToParent
(self, QPoint) → QPoint¶
-
mask
(self) → QRegion¶
-
maximumHeight
(self) → int¶
-
maximumSize
(self) → QSize¶
-
maximumWidth
(self) → int¶
-
metaObject
(self) → QMetaObject¶
-
metric
(self, QPaintDevice.PaintDeviceMetric) → int¶
-
minimumHeight
(self) → int¶
-
minimumSize
(self) → QSize¶
-
minimumSizeHint
(self) → QSize¶
-
minimumWidth
(self) → int¶
-
mouseDoubleClickEvent
(self, QMouseEvent)¶
-
mouseGrabber
() → QWidget¶
-
mouseMoveEvent
(self, QMouseEvent)¶
-
mousePressEvent
(self, QMouseEvent)¶
-
mouseReleaseEvent
(self, QMouseEvent)¶
-
move
(self, QPoint)¶ move(self, int, int)
-
moveEvent
(self, QMoveEvent)¶
-
moveToThread
(self, QThread)¶
-
nativeEvent
(self, Union[QByteArray, bytes, bytearray], sip.voidptr) → Tuple[bool, int]¶
-
nativeParentWidget
(self) → QWidget¶
-
nextInFocusChain
(self) → QWidget¶
-
normalGeometry
(self) → QRect¶
-
objectName
(self) → str¶
-
objectNameChanged
¶ objectNameChanged(self, str) [signal]
-
overrideWindowFlags
(self, Union[Qt.WindowFlags, Qt.WindowType])¶
-
overrideWindowState
(self, Union[Qt.WindowStates, Qt.WindowState])¶
-
paintEngine
(self) → QPaintEngine¶
-
paintEvent
(self, 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, 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, PYQT_SIGNAL) → int¶
-
rect
(self) → QRect¶
-
releaseKeyboard
(self)¶
-
releaseMouse
(self)¶
-
releaseShortcut
(self, int)¶
-
removeAction
(self, QAction)¶
-
removeEventFilter
(self, QObject)¶
-
render
(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))¶ render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))
-
repaint
(self)¶ repaint(self, int, int, int, int) repaint(self, QRect) repaint(self, QRegion)
-
resize
(self, QSize)¶ resize(self, int, int)
-
resizeEvent
(self, QResizeEvent)¶
-
restoreGeometry
(self, Union[QByteArray, bytes, bytearray]) → bool¶
-
saveGeometry
(self) → QByteArray¶
-
scroll
(self, int, int)¶ scroll(self, int, int, QRect)
-
sender
(self) → QObject¶
-
senderSignalIndex
(self) → int¶
-
setAcceptDrops
(self, bool)¶
-
setAccessibleDescription
(self, str)¶
-
setAccessibleName
(self, str)¶
-
setAttribute
(self, Qt.WidgetAttribute, on: bool = True)¶
-
setAutoFillBackground
(self, bool)¶
-
setBackgroundRole
(self, QPalette.ColorRole)¶
-
setBaseSize
(self, int, int)¶ setBaseSize(self, QSize)
-
setContentsMargins
(self, int, int, int, int)¶ setContentsMargins(self, QMargins)
-
setContextMenuPolicy
(self, Qt.ContextMenuPolicy)¶
-
setCursor
(self, Union[QCursor, Qt.CursorShape])¶
-
setDisabled
(self, bool)¶
-
setEnabled
(self, bool)¶
-
setFixedHeight
(self, int)¶
-
setFixedSize
(self, QSize)¶ setFixedSize(self, int, int)
-
setFixedWidth
(self, int)¶
-
setFocus
(self)¶ setFocus(self, Qt.FocusReason)
-
setFocusPolicy
(self, Qt.FocusPolicy)¶
-
setFocusProxy
(self, QWidget)¶
-
setFont
(self, QFont)¶
-
setForegroundRole
(self, QPalette.ColorRole)¶
-
setGeometry
(self, QRect)¶ setGeometry(self, int, int, int, int)
-
setGraphicsEffect
(self, QGraphicsEffect)¶
-
setHidden
(self, bool)¶
-
setInputMethodHints
(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])¶
-
setLayout
(self, QLayout)¶
-
setLayoutDirection
(self, Qt.LayoutDirection)¶
-
setLocale
(self, QLocale)¶
-
setMask
(self, QBitmap)¶ setMask(self, QRegion)
-
setMaximumHeight
(self, int)¶
-
setMaximumSize
(self, int, int)¶ setMaximumSize(self, QSize)
-
setMaximumWidth
(self, int)¶
-
setMinimumHeight
(self, int)¶
-
setMinimumSize
(self, int, int)¶ setMinimumSize(self, QSize)
-
setMinimumWidth
(self, int)¶
-
setMouseTracking
(self, bool)¶
-
setObjectName
(self, str)¶
-
setPalette
(self, QPalette)¶
-
setParent
(self, QWidget)¶ setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType])
-
setProperty
(self, str, Any) → bool¶
-
setShortcutAutoRepeat
(self, int, enabled: bool = True)¶
-
setShortcutEnabled
(self, int, enabled: bool = True)¶
-
setSizeIncrement
(self, int, int)¶ setSizeIncrement(self, QSize)
-
setSizePolicy
(self, QSizePolicy)¶ setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy)
-
setStatusTip
(self, str)¶
-
setStyle
(self, QStyle)¶
-
setStyleSheet
(self, str)¶
-
setTabOrder
(QWidget, QWidget)¶
-
setTabletTracking
(self, bool)¶
-
setToolTip
(self, str)¶
-
setToolTipDuration
(self, int)¶
-
setUpdatesEnabled
(self, bool)¶
-
setVisible
(self, bool)¶
-
setWhatsThis
(self, str)¶
-
setWindowFilePath
(self, str)¶
-
setWindowFlag
(self, Qt.WindowType, on: bool = True)¶
-
setWindowFlags
(self, Union[Qt.WindowFlags, Qt.WindowType])¶
-
setWindowIcon
(self, QIcon)¶
-
setWindowIconText
(self, str)¶
-
setWindowModality
(self, Qt.WindowModality)¶
-
setWindowModified
(self, bool)¶
-
setWindowOpacity
(self, float)¶
-
setWindowRole
(self, str)¶
-
setWindowState
(self, Union[Qt.WindowStates, Qt.WindowState])¶
-
setWindowTitle
(self, str)¶
-
show
(self)¶
-
showEvent
(self, 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, QWidget)¶
-
startTimer
(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) → int¶
-
staticMetaObject
= <PyQt5.QtCore.QMetaObject object>¶
-
statusTip
(self) → str¶
-
style
(self) → QStyle¶
-
styleSheet
(self) → str¶
-
tabletEvent
(self, QTabletEvent)¶
-
testAttribute
(self, Qt.WidgetAttribute) → bool¶
-
thread
(self) → QThread¶
-
timerEvent
(self, QTimerEvent)¶
-
toolTip
(self) → str¶
-
toolTipDuration
(self) → int¶
-
tr
(self, str, disambiguation: str = None, n: int = -1) → str¶
-
underMouse
(self) → bool¶
-
ungrabGesture
(self, Qt.GestureType)¶
-
unsetCursor
(self)¶
-
unsetLayoutDirection
(self)¶
-
unsetLocale
(self)¶
-
update
(self)¶ update(self, QRect) update(self, QRegion) update(self, int, int, int, int)
-
updateGeometry
(self)¶
-
updateMicroFocus
(self)¶
-
updatesEnabled
(self) → bool¶
-
visibleRegion
(self) → QRegion¶
-
whatsThis
(self) → str¶
-
wheelEvent
(self, QWheelEvent)¶
-
width
(self) → int¶
-
widthMM
(self) → int¶
-
winId
(self) → sip.voidptr¶
-
window
(self) → QWidget¶
-
windowFilePath
(self) → str¶
-
windowFlags
(self) → Qt.WindowFlags¶
-
windowHandle
(self) → QWindow¶
-
windowIcon
(self) → QIcon¶
-
windowIconChanged
¶ windowIconChanged(self, QIcon) [signal]
-
windowIconText
(self) → str¶
-
windowIconTextChanged
¶ windowIconTextChanged(self, str) [signal]
-
windowModality
(self) → Qt.WindowModality¶
-
windowOpacity
(self) → float¶
-
windowRole
(self) → str¶
-
windowState
(self) → Qt.WindowStates¶
-
windowTitle
(self) → str¶
-
windowTitleChanged
¶ windowTitleChanged(self, str) [signal]
-
windowType
(self) → Qt.WindowType¶
-
x
(self) → int¶
-
y
(self) → int¶
-
-
class
schrodinger.application.jaguar.gui.tabs.theory_tab.
DFTComboRadioSelector
(category_dict, parent=None)¶ Bases:
schrodinger.application.jaguar.gui.tabs.theory_tab.ComboRadioSelector
Customized ComboRadioSelector which adds on the radio button for enabling and disabling the combobox and radio buttons.
-
__init__
(category_dict, parent=None)¶ Initializes the widget with source data.
Parameters: category_dict (dict of str mapped to list of str) – a dictionary mapping category name to a list of strings representing all the choices for that category. To specify an ordering for categories in the combobox, use an OrderedDict.
-
setSelectorEnabled
(state=True)¶ Overrides the parent method because we don’t want to disable the radio button itself when it gets de-selected.
-
DrawChildren
= 2¶
-
DrawWindowBackground
= 1¶
-
IgnoreMask
= 4¶
-
class
PaintDeviceMetric
¶ 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.QtGui', '__dict__': <attribute '__dict__' of 'PaintDeviceMetric' objects>, '__doc__': None, '__reduce__': <method '_pickle_enum' of 'PaintDeviceMetric' 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.QtGui'¶
-
__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.
-
-
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
¶ 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.QtWidgets', '__or__': <slot wrapper '__or__' of 'RenderFlag' objects>, '__ror__': <slot wrapper '__ror__' of 'RenderFlag' objects>, '__dict__': <attribute '__dict__' of 'RenderFlag' objects>, '__doc__': None, '__reduce__': <method '_pickle_enum' of 'RenderFlag' 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.QtWidgets'¶
-
__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.
-
-
class
RenderFlags
¶ Bases:
sip.simplewrapper
QWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag]) QWidget.RenderFlags(QWidget.RenderFlags)
-
__and__
¶ Return self&value.
-
__bool__
¶ self != 0
-
__class__
¶ alias of
sip.wrappertype
-
__delattr__
¶ Implement delattr(self, name).
-
__dict__
= mappingproxy({'__module__': 'PyQt5.QtWidgets', '__hash__': <slot wrapper '__hash__' of 'RenderFlags' objects>, '__lt__': <slot wrapper '__lt__' of 'RenderFlags' objects>, '__le__': <slot wrapper '__le__' of 'RenderFlags' objects>, '__eq__': <slot wrapper '__eq__' of 'RenderFlags' objects>, '__ne__': <slot wrapper '__ne__' of 'RenderFlags' objects>, '__gt__': <slot wrapper '__gt__' of 'RenderFlags' objects>, '__ge__': <slot wrapper '__ge__' of 'RenderFlags' objects>, '__bool__': <slot wrapper '__bool__' of 'RenderFlags' objects>, '__invert__': <slot wrapper '__invert__' of 'RenderFlags' objects>, '__and__': <slot wrapper '__and__' of 'RenderFlags' objects>, '__rand__': <slot wrapper '__rand__' of 'RenderFlags' objects>, '__xor__': <slot wrapper '__xor__' of 'RenderFlags' objects>, '__rxor__': <slot wrapper '__rxor__' of 'RenderFlags' objects>, '__or__': <slot wrapper '__or__' of 'RenderFlags' objects>, '__ror__': <slot wrapper '__ror__' of 'RenderFlags' objects>, '__int__': <slot wrapper '__int__' of 'RenderFlags' objects>, '__iand__': <slot wrapper '__iand__' of 'RenderFlags' objects>, '__ixor__': <slot wrapper '__ixor__' of 'RenderFlags' objects>, '__ior__': <slot wrapper '__ior__' of 'RenderFlags' objects>, '__weakref__': <attribute '__weakref__' of 'RenderFlags' objects>, '__doc__': 'QWidget.RenderFlags()\nQWidget.RenderFlags(Union[QWidget.RenderFlags, QWidget.RenderFlag])\nQWidget.RenderFlags(QWidget.RenderFlags)'})¶
-
__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).
-
__iand__
¶ Return self&=value.
-
__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
-
__ior__
¶ Return self|=value.
-
__ixor__
¶ Return self^=value.
-
__le__
¶ Return self<=value.
-
__lt__
¶ Return self<value.
-
__module__
= 'PyQt5.QtWidgets'¶
-
__ne__
¶ Return self!=value.
-
__new__
()¶ Create and return a new object. See help(type) for accurate signature.
-
__or__
¶ Return self|value.
-
__rand__
¶ Return value&self.
-
__reduce__
()¶ helper for pickle
-
__reduce_ex__
()¶ helper for pickle
-
__repr__
¶ Return repr(self).
-
__ror__
¶ Return value|self.
-
__rxor__
¶ Return value^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)
-
__xor__
¶ Return self^value.
-
-
__class__
¶ alias of
sip.wrappertype
-
__delattr__
¶ Implement delattr(self, name).
-
__dict__
= mappingproxy({'__module__': 'schrodinger.application.jaguar.gui.tabs.theory_tab', '__doc__': '\n Customized ComboRadioSelector which adds on the radio button for enabling\n and disabling the combobox and radio buttons.\n ', '__init__': <function DFTComboRadioSelector.__init__>, 'setSelectorEnabled': <function DFTComboRadioSelector.setSelectorEnabled>})¶
-
__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_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.tabs.theory_tab'¶
-
__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)
-
acceptDrops
(self) → bool¶
-
accessibleDescription
(self) → str¶
-
accessibleName
(self) → str¶
-
actionEvent
(self, QActionEvent)¶
-
actions
(self) → List[QAction]¶
-
activateWindow
(self)¶
-
addAction
(self, QAction)¶
-
addActions
(self, object)¶
-
adjustSize
(self)¶
-
autoFillBackground
(self) → bool¶
-
backgroundRole
(self) → QPalette.ColorRole¶
-
baseSize
(self) → QSize¶
-
blockSignals
(self, bool) → bool¶
-
changeEvent
(self, QEvent)¶
-
childAt
(self, QPoint) → QWidget¶ childAt(self, int, int) -> QWidget
-
childEvent
(self, QChildEvent)¶
-
children
(self) → object¶
-
childrenRect
(self) → QRect¶
-
childrenRegion
(self) → QRegion¶
-
choiceChanged
¶
-
clearFocus
(self)¶
-
clearMask
(self)¶
-
close
(self) → bool¶
-
closeEvent
(self, QCloseEvent)¶
-
colorCount
(self) → int¶
-
connectNotify
(self, QMetaMethod)¶
-
contentsMargins
(self) → QMargins¶
-
contentsRect
(self) → QRect¶
-
contextMenuEvent
(self, QContextMenuEvent)¶
-
contextMenuPolicy
(self) → Qt.ContextMenuPolicy¶
-
create
(self, window: sip.voidptr = 0, initializeWindow: bool = True, destroyOldWindow: bool = True)¶
-
createWindowContainer
(QWindow, parent: QWidget = None, flags: Union[Qt.WindowFlags, Qt.WindowType] = 0) → QWidget¶
-
currentCategory
()¶ Returns the currently selected category.
-
currentChoice
()¶ Returns the currently selected choice as a string.
-
cursor
(self) → QCursor¶
-
customContextMenuRequested
¶ customContextMenuRequested(self, QPoint) [signal]
-
customEvent
(self, QEvent)¶
-
deleteLater
(self)¶
-
depth
(self) → int¶
-
destroy
(self, destroyWindow: bool = True, destroySubWindows: bool = True)¶
-
destroyed
¶ destroyed(self, QObject = None) [signal]
-
devType
(self) → int¶
-
devicePixelRatio
(self) → int¶
-
devicePixelRatioF
(self) → float¶
-
devicePixelRatioFScale
() → float¶
-
disconnect
(self)¶
-
disconnectNotify
(self, QMetaMethod)¶
-
dragEnterEvent
(self, QDragEnterEvent)¶
-
dragLeaveEvent
(self, QDragLeaveEvent)¶
-
dragMoveEvent
(self, QDragMoveEvent)¶
-
dropEvent
(self, QDropEvent)¶
-
dumpObjectInfo
(self)¶
-
dumpObjectTree
(self)¶
-
dynamicPropertyNames
(self) → object¶
-
effectiveWinId
(self) → sip.voidptr¶
-
ensurePolished
(self)¶
-
enterEvent
(self, QEvent)¶
-
event
(self, QEvent) → bool¶
-
eventFilter
(self, QObject, QEvent) → bool¶
-
find
(sip.voidptr) → QWidget¶
-
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]
-
focusInEvent
(self, QFocusEvent)¶
-
focusNextChild
(self) → bool¶
-
focusNextPrevChild
(self, bool) → bool¶
-
focusOutEvent
(self, 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¶
-
getContentsMargins
(self) → Tuple[int, int, int, int]¶
-
grab
(self, rectangle: QRect = QRect(QPoint(0, 0), QSize(-1, -1))) → QPixmap¶
-
grabGesture
(self, Qt.GestureType, flags: Union[Qt.GestureFlags, Qt.GestureFlag] = Qt.GestureFlags())¶
-
grabKeyboard
(self)¶
-
grabMouse
(self)¶ grabMouse(self, Union[QCursor, Qt.CursorShape])
-
grabShortcut
(self, 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, int) → int¶
-
heightMM
(self) → int¶
-
hide
(self)¶
-
hideEvent
(self, QHideEvent)¶
-
inherits
(self, str) → bool¶
-
initPainter
(self, QPainter)¶
-
inputMethodEvent
(self, QInputMethodEvent)¶
-
inputMethodHints
(self) → Qt.InputMethodHints¶
-
inputMethodQuery
(self, Qt.InputMethodQuery) → Any¶
-
insertAction
(self, QAction, QAction)¶
-
insertActions
(self, QAction, Iterable[QAction])¶
-
installEventFilter
(self, QObject)¶
-
isActiveWindow
(self) → bool¶
-
isAncestorOf
(self, QWidget) → bool¶
-
isEnabled
(self) → bool¶
-
isEnabledTo
(self, 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, QMetaMethod) → bool¶
-
isVisible
(self) → bool¶
-
isVisibleTo
(self, QWidget) → bool¶
-
isWidgetType
(self) → bool¶
-
isWindow
(self) → bool¶
-
isWindowModified
(self) → bool¶
-
isWindowType
(self) → bool¶
-
keyPressEvent
(self, QKeyEvent)¶
-
keyReleaseEvent
(self, QKeyEvent)¶
-
keyboardGrabber
() → QWidget¶
-
killTimer
(self, int)¶
-
layout
(self) → QLayout¶
-
layoutDirection
(self) → Qt.LayoutDirection¶
-
leaveEvent
(self, QEvent)¶
-
locale
(self) → QLocale¶
-
logicalDpiX
(self) → int¶
-
logicalDpiY
(self) → int¶
-
lower
(self)¶
-
mapFrom
(self, QWidget, QPoint) → QPoint¶
-
mapFromGlobal
(self, QPoint) → QPoint¶
-
mapFromParent
(self, QPoint) → QPoint¶
-
mapTo
(self, QWidget, QPoint) → QPoint¶
-
mapToGlobal
(self, QPoint) → QPoint¶
-
mapToParent
(self, QPoint) → QPoint¶
-
mask
(self) → QRegion¶
-
maximumHeight
(self) → int¶
-
maximumSize
(self) → QSize¶
-
maximumWidth
(self) → int¶
-
metaObject
(self) → QMetaObject¶
-
metric
(self, QPaintDevice.PaintDeviceMetric) → int¶
-
minimumHeight
(self) → int¶
-
minimumSize
(self) → QSize¶
-
minimumSizeHint
(self) → QSize¶
-
minimumWidth
(self) → int¶
-
mouseDoubleClickEvent
(self, QMouseEvent)¶
-
mouseGrabber
() → QWidget¶
-
mouseMoveEvent
(self, QMouseEvent)¶
-
mousePressEvent
(self, QMouseEvent)¶
-
mouseReleaseEvent
(self, QMouseEvent)¶
-
move
(self, QPoint)¶ move(self, int, int)
-
moveEvent
(self, QMoveEvent)¶
-
moveToThread
(self, QThread)¶
-
nativeEvent
(self, Union[QByteArray, bytes, bytearray], sip.voidptr) → Tuple[bool, int]¶
-
nativeParentWidget
(self) → QWidget¶
-
nextInFocusChain
(self) → QWidget¶
-
normalGeometry
(self) → QRect¶
-
objectName
(self) → str¶
-
objectNameChanged
¶ objectNameChanged(self, str) [signal]
-
onCategoryChanged
(index)¶ Responds to changes in the combobox selection by updating radio buttons with the choices for the selected category.
Parameters: index (int) – index of selected category in combobox.
-
overrideWindowFlags
(self, Union[Qt.WindowFlags, Qt.WindowType])¶
-
overrideWindowState
(self, Union[Qt.WindowStates, Qt.WindowState])¶
-
paintEngine
(self) → QPaintEngine¶
-
paintEvent
(self, 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, 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, PYQT_SIGNAL) → int¶
-
rect
(self) → QRect¶
-
releaseKeyboard
(self)¶
-
releaseMouse
(self)¶
-
releaseShortcut
(self, int)¶
-
removeAction
(self, QAction)¶
-
removeEventFilter
(self, QObject)¶
-
render
(self, QPaintDevice, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))¶ render(self, QPainter, targetOffset: QPoint = QPoint(), sourceRegion: QRegion = QRegion(), flags: Union[QWidget.RenderFlags, QWidget.RenderFlag] = QWidget.RenderFlags(QWidget.DrawWindowBackground|QWidget.DrawChildren))
-
repaint
(self)¶ repaint(self, int, int, int, int) repaint(self, QRect) repaint(self, QRegion)
-
resize
(self, QSize)¶ resize(self, int, int)
-
resizeEvent
(self, QResizeEvent)¶
-
restoreGeometry
(self, Union[QByteArray, bytes, bytearray]) → bool¶
-
saveGeometry
(self) → QByteArray¶
-
scroll
(self, int, int)¶ scroll(self, int, int, QRect)
-
sender
(self) → QObject¶
-
senderSignalIndex
(self) → int¶
-
setAcceptDrops
(self, bool)¶
-
setAccessibleDescription
(self, str)¶
-
setAccessibleName
(self, str)¶
-
setAttribute
(self, Qt.WidgetAttribute, on: bool = True)¶
-
setAutoFillBackground
(self, bool)¶
-
setBackgroundRole
(self, QPalette.ColorRole)¶
-
setBaseSize
(self, int, int)¶ setBaseSize(self, QSize)
-
setContentsMargins
(self, int, int, int, int)¶ setContentsMargins(self, QMargins)
-
setContextMenuPolicy
(self, Qt.ContextMenuPolicy)¶
-
setCurrentChoice
(choice)¶ Sets the currently selected choice, changing the category if necessary. If a choice appears in more than one category, the first occurrence will be selected.
Parameters: choice (str) – the choice to be selected
-
setCursor
(self, Union[QCursor, Qt.CursorShape])¶
-
setData
(category_dict)¶ Set the source data for this widget. See the constructor documentation for details on the category_dict argument.
-
setDisabled
(self, bool)¶
-
setEnabled
(self, bool)¶
-
setFixedHeight
(self, int)¶
-
setFixedSize
(self, QSize)¶ setFixedSize(self, int, int)
-
setFixedWidth
(self, int)¶
-
setFocus
(self)¶ setFocus(self, Qt.FocusReason)
-
setFocusPolicy
(self, Qt.FocusPolicy)¶
-
setFocusProxy
(self, QWidget)¶
-
setFont
(self, QFont)¶
-
setForegroundRole
(self, QPalette.ColorRole)¶
-
setGeometry
(self, QRect)¶ setGeometry(self, int, int, int, int)
-
setGraphicsEffect
(self, QGraphicsEffect)¶
-
setHidden
(self, bool)¶
-
setInputMethodHints
(self, Union[Qt.InputMethodHints, Qt.InputMethodHint])¶
-
setLayout
(self, QLayout)¶
-
setLayoutDirection
(self, Qt.LayoutDirection)¶
-
setLocale
(self, QLocale)¶
-
setMask
(self, QBitmap)¶ setMask(self, QRegion)
-
setMaximumHeight
(self, int)¶
-
setMaximumSize
(self, int, int)¶ setMaximumSize(self, QSize)
-
setMaximumWidth
(self, int)¶
-
setMinimumHeight
(self, int)¶
-
setMinimumSize
(self, int, int)¶ setMinimumSize(self, QSize)
-
setMinimumWidth
(self, int)¶
-
setMouseTracking
(self, bool)¶
-
setObjectName
(self, str)¶
-
setPalette
(self, QPalette)¶
-
setParent
(self, QWidget)¶ setParent(self, QWidget, Union[Qt.WindowFlags, Qt.WindowType])
-
setProperty
(self, str, Any) → bool¶
-
setShortcutAutoRepeat
(self, int, enabled: bool = True)¶
-
setShortcutEnabled
(self, int, enabled: bool = True)¶
-
setSizeIncrement
(self, int, int)¶ setSizeIncrement(self, QSize)
-
setSizePolicy
(self, QSizePolicy)¶ setSizePolicy(self, QSizePolicy.Policy, QSizePolicy.Policy)
-
setStatusTip
(self, str)¶
-
setStyle
(self, QStyle)¶
-
setStyleSheet
(self, str)¶
-
setTabOrder
(QWidget, QWidget)¶
-
setTabletTracking
(self, bool)¶
-
setToolTip
(self, str)¶
-
setToolTipDuration
(self, int)¶
-
setUpdatesEnabled
(self, bool)¶
-
setVisible
(self, bool)¶
-
setWhatsThis
(self, str)¶
-
setWindowFilePath
(self, str)¶
-
setWindowFlag
(self, Qt.WindowType, on: bool = True)¶
-
setWindowFlags
(self, Union[Qt.WindowFlags, Qt.WindowType])¶
-
setWindowIcon
(self, QIcon)¶
-
setWindowIconText
(self, str)¶
-
setWindowModality
(self, Qt.WindowModality)¶
-
setWindowModified
(self, bool)¶
-
setWindowOpacity
(self, float)¶
-
setWindowRole
(self, str)¶
-
setWindowState
(self, Union[Qt.WindowStates, Qt.WindowState])¶
-
setWindowTitle
(self, str)¶
-
show
(self)¶
-
showEvent
(self, 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, QWidget)¶
-
startTimer
(self, int, timerType: Qt.TimerType = Qt.CoarseTimer) → int¶
-
staticMetaObject
= <PyQt5.QtCore.QMetaObject object>¶
-
statusTip
(self) → str¶
-
style
(self) → QStyle¶
-
styleSheet
(self) → str¶
-
tabletEvent
(self, QTabletEvent)¶
-
testAttribute
(self, Qt.WidgetAttribute) → bool¶
-
thread
(self) → QThread¶
-
timerEvent
(self, QTimerEvent)¶
-
toolTip
(self) → str¶
-
toolTipDuration
(self) → int¶
-
tr
(self, str, disambiguation: str = None, n: int = -1) → str¶
-
underMouse
(self) → bool¶
-
ungrabGesture
(self, Qt.GestureType)¶
-
unsetCursor
(self)¶
-
unsetLayoutDirection
(self)¶
-
unsetLocale
(self)¶
-
update
(self)¶ update(self, QRect) update(self, QRegion) update(self, int, int, int, int)
-
updateGeometry
(self)¶
-
updateMicroFocus
(self)¶
-
updatesEnabled
(self) → bool¶
-
visibleRegion
(self) → QRegion¶
-
whatsThis
(self) → str¶
-
wheelEvent
(self, QWheelEvent)¶
-
width
(self) → int¶
-
widthMM
(self) → int¶
-
winId
(self) → sip.voidptr¶
-
window
(self) → QWidget¶
-
windowFilePath
(self) → str¶
-
windowFlags
(self) → Qt.WindowFlags¶
-
windowHandle
(self) → QWindow¶
-
windowIcon
(self) → QIcon¶
-
windowIconChanged
¶ windowIconChanged(self, QIcon) [signal]
-
windowIconText
(self) → str¶
-
windowIconTextChanged
¶ windowIconTextChanged(self, str) [signal]
-
windowModality
(self) → Qt.WindowModality¶
-
windowOpacity
(self) → float¶
-
windowRole
(self) → str¶
-
windowState
(self) → Qt.WindowStates¶
-
windowTitle
(self) → str¶
-
windowTitleChanged
¶ windowTitleChanged(self, str) [signal]
-
windowType
(self) → Qt.WindowType¶
-
x
(self) → int¶
-
y
(self) → int¶
-