schrodinger.trajectory.trajectory_gui_dir.conformation_wheel_plots module¶

class schrodinger.trajectory.trajectory_gui_dir.conformation_wheel_plots.FreqInfo(freq, count)¶

Bases: tuple

count¶: Alias for field number 1

freq¶: Alias for field number 0

class schrodinger.trajectory.trajectory_gui_dir.conformation_wheel_plots.ConfWheelFigure(width=5, height=4, dpi=100, toolbar=True, layout=None, expanding=True, toolbar_class=None, **kwargs)¶

Bases: schrodinger.ui.qt.smatplotlib.SmatplotlibCanvas

sizeHint(self) → QSize¶

miniumSizeHint()¶

class schrodinger.trajectory.trajectory_gui_dir.conformation_wheel_plots.ConfWheelPlot(*args, bin_size=0.2617993877991494, **kwargs)¶

Bases: schrodinger.ui.qt.radial_plot.RadialRingHistogram

COLOR_LOW = '#89ec08'¶

COLOR_HIGH = '#0002df'¶

DEFAULT_BIN_SIZE = 0.2617993877991494¶

DEFAULT_PLOT_COLORBAR = True¶

DEFAULT_COLOR_HIGH_FREQ = None¶

TICK_PADDING = 6¶

COLORBAR_PADDING = 0.2¶

COLORBAR_SHRINK = 0.75¶

dihedralAslSelected¶

pyqtSignal(*types, name: str = …, revision: int = …, arguments: Sequence = …) -> PYQT_SIGNAL

types is normally a sequence of individual types. Each type is either a type object or a string that is the name of a C++ type. Alternatively each type could itself be a sequence of types each describing a different overloaded signal. name is the optional C++ name of the signal. If it is not specified then the name of the class attribute that is bound to the signal is used. revision is the optional revision of the signal that is exported to QML. If it is not specified then 0 is used. arguments is the optional sequence of the names of the signal’s arguments.

__init__(*args, bin_size=0.2617993877991494, **kwargs)¶

Initialize the histogram

Parameters: figure (smatplotlib.SmatplotlibCanvas) – the canvas to plot the figure on

drawPlot(plot_colorbar=True, color_high_freq=None)¶

Clear the current figure and plot the radial ring histogram using the torsion angle data set in setRingData

Parameters

plot_colorbar (bool) – whether to plot the colorbar alongside the plot
color_high_freq (Union[None, float]) – the frequency to correspond to the strongest color on the color map, if given as None this will be dynamically set to the largest frequency in the given data

drawTicks()¶: Set the y-tick labels on the polar plot to the ring_types set from setRingData

getSectorAnnotation(sector)¶

Get the text that should be displayed as the annotation for the given sector

Parameters: sector (Sector) – the sector in questions
Returns: the annotation
Return type: str

shouldShowSectorAnnotation(sector)¶

Whether the given sector should show an annotation

Parameters: sector (Sector) – the sector in question
Returns: whether to display the annotation
Return type: bool

populatePlot(labels, result_by_ring, dihedral_asls)¶

Populates plot with data, saves reference to dihedral aids and ring data, and finally plot the data on the figure.

Parameters

labels (List[str]) – the labels to describe each dihedral
result_by_ring (List[List[float]) – all dihedral angles for each specified dihedral given as radians from either 0 to 2pi or -pi to pi
dihedral_asls (List[str]) – the associated ASL for each dihedral

onSectorClicked(sector)¶

class schrodinger.trajectory.trajectory_gui_dir.conformation_wheel_plots.ColorFreqRange(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)¶

Bases: enum.Enum

MAX_FROM_DATA = 1¶

HALF = 2¶

FULL = 3¶

static getMaxColorFreq(color_freq)¶

Get the associated frequency value :param color_freq: the ColorFreqRange enum value :type color_freq: ColorFreqRange

Returns: the associated frequency
Return type: float

class schrodinger.trajectory.trajectory_gui_dir.conformation_wheel_plots.ConfWheelPlotModel(*args, _param_type=<object object>, **kwargs)¶

Bases: schrodinger.models.parameters.CompoundParam

show_color_scale: bool¶

Base class for all Param classes. A Param is a descriptor for storing data, which means that a single Param instance will manage the data values for multiple instances of the class that owns it. Example:

class Coord(CompoundParam):
    x: int
    y: int

An instance of the Coord class can be created normally, and Params can be accessed as normal attributes:

coord = Coord()
coord.x = 4

When a Param value is set, the valueChanged signal is emitted. Params can be serialized and deserialized to and from JSON. Params can also be nested:

class Atom(CompoundParam):
    coord: Coord
    element: str

color_freq_range¶

color_freq_rangeChanged¶

pyqtSignal(*types, name: str = …, revision: int = …, arguments: Sequence = …) -> PYQT_SIGNAL

types is normally a sequence of individual types. Each type is either a type object or a string that is the name of a C++ type. Alternatively each type could itself be a sequence of types each describing a different overloaded signal. name is the optional C++ name of the signal. If it is not specified then the name of the class attribute that is bound to the signal is used. revision is the optional revision of the signal that is exported to QML. If it is not specified then 0 is used. arguments is the optional sequence of the names of the signal’s arguments.

color_freq_rangeReplaced¶

pyqtSignal(*types, name: str = …, revision: int = …, arguments: Sequence = …) -> PYQT_SIGNAL

types is normally a sequence of individual types. Each type is either a type object or a string that is the name of a C++ type. Alternatively each type could itself be a sequence of types each describing a different overloaded signal. name is the optional C++ name of the signal. If it is not specified then the name of the class attribute that is bound to the signal is used. revision is the optional revision of the signal that is exported to QML. If it is not specified then 0 is used. arguments is the optional sequence of the names of the signal’s arguments.

show_color_scaleChanged¶

pyqtSignal(*types, name: str = …, revision: int = …, arguments: Sequence = …) -> PYQT_SIGNAL

types is normally a sequence of individual types. Each type is either a type object or a string that is the name of a C++ type. Alternatively each type could itself be a sequence of types each describing a different overloaded signal. name is the optional C++ name of the signal. If it is not specified then the name of the class attribute that is bound to the signal is used. revision is the optional revision of the signal that is exported to QML. If it is not specified then 0 is used. arguments is the optional sequence of the names of the signal’s arguments.

show_color_scaleReplaced¶

pyqtSignal(*types, name: str = …, revision: int = …, arguments: Sequence = …) -> PYQT_SIGNAL

types is normally a sequence of individual types. Each type is either a type object or a string that is the name of a C++ type. Alternatively each type could itself be a sequence of types each describing a different overloaded signal. name is the optional C++ name of the signal. If it is not specified then the name of the class attribute that is bound to the signal is used. revision is the optional revision of the signal that is exported to QML. If it is not specified then 0 is used. arguments is the optional sequence of the names of the signal’s arguments.

class schrodinger.trajectory.trajectory_gui_dir.conformation_wheel_plots.ConfWheelPlotPanel(plot_manager, parent=None)¶

Bases: schrodinger.trajectory.trajectory_gui_dir.plots.BaseAdvancedPlotPanel

SHORTCUT_PREFIX = 'Wheel'¶

ui_module = <module 'schrodinger.trajectory.trajectory_gui_dir.conf_wheel_plot_panel_ui' from '/scr/buildbot/savedbuilds/2024-2/NB/build-134/internal/lib/python3.11/site-packages/schrodinger/trajectory/trajectory_gui_dir/conf_wheel_plot_panel_ui.py'>¶

model_class¶: alias of schrodinger.trajectory.trajectory_gui_dir.conformation_wheel_plots.ConfWheelPlotModel

__init__(plot_manager, parent=None)¶

initSetUp()¶

Creates widget from ui and stores it ui_widget.

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

initLayOut()¶: @overrides: widgetmixins.InitMixin

defineMappings()¶

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

a basic widget, like QLineEdit or QComboBox

a custom object that inherits MapperMixin or TargetMixin

a TargetSpec instance

a slot

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

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

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

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

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

Example:

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

getSignalsAndSlots(model)¶

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

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

setDisplayLabel(graph_type)¶

mousePressEvent(self, a0: QMouseEvent)¶

onPlotSettingsChanged()¶

class schrodinger.trajectory.trajectory_gui_dir.conformation_wheel_plots.AbstractConfWheelPlotManager(panel, res_info)¶

Bases: schrodinger.trajectory.trajectory_gui_dir.plots.AbstractAdvancedTrajectoryPlotManager

PANEL_CLASS¶: alias of schrodinger.trajectory.trajectory_gui_dir.conformation_wheel_plots.ConfWheelPlotPanel

ABBREVIATION_TYPE = ''¶

ANALYSIS_TYPE = None¶

__init__(panel, res_info)¶

createShortcutWidget(plot_panel)¶

Create and store reference to a shortcut widget for a given Advanced Plot

Parameters: plot_panel (BaseAdvancedPlotPanel) – Plot panel that shortcut will launch
Returns: Shortcut for the Advanced Plot
Return type: AdvancedPlotShortcut

configureTask(task, st_asl)¶: Configure the specified task by assigning it the analysis mode, and assigning inputs based on the currently selected trajectory. Task’s taskDone signal is connected to self._onTaskEnded().

getPlotType()¶: Returns what type of plot this class uses; used for grouping export data.

getInitialPlotTitleAndTooltip(shortcut_title)¶

Return the plot title and tooltip for this plot.

Returns: Plot title, Plot tooltip.
Return type: (str, str or None)

loadFromTask(task)¶

Load in results from the given task.

Parameters: task (tasks.AbstractTask) – Task to get result data from.

getDataForExport()¶

Return a list of row data to export to CSV or Excel.

Returns: Data to be exported
Return type: list(list)

onDihedralAslSelected(dihedral_asl)¶

saveImage()¶: Save a .png file of the plot

drawPlot(plot_colorbar=True, color_high_freq=None)¶

Clear the data on the figure and plot based on the given settings

Parameters

plot_colorbar (bool) – plot the colorbar alongside the wheel
color_high_freq (Union[None, float]) – the frequency to correspond to the strongest color on the color map

class schrodinger.trajectory.trajectory_gui_dir.conformation_wheel_plots.ConfSmallMoleculePlotManager(panel, res_info)¶

Bases: schrodinger.trajectory.trajectory_gui_dir.conformation_wheel_plots.AbstractConfWheelPlotManager

ANALYSIS_TYPE = 24¶

ABBREVIATION_TYPE = 'molecule'¶

class schrodinger.trajectory.trajectory_gui_dir.conformation_wheel_plots.ConfResiduePlotManager(panel, res_info)¶

Bases: schrodinger.trajectory.trajectory_gui_dir.conformation_wheel_plots.AbstractConfWheelPlotManager

ANALYSIS_TYPE = 25¶

ABBREVIATION_TYPE = 'residue'¶

class schrodinger.trajectory.trajectory_gui_dir.conformation_wheel_plots.ConfNucleotidePlotManager(panel, res_info)¶

Bases: schrodinger.trajectory.trajectory_gui_dir.conformation_wheel_plots.AbstractConfWheelPlotManager

ANALYSIS_TYPE = 26¶

ABBREVIATION_TYPE = 'nucleic acid'¶

schrodinger.trajectory.trajectory_gui_dir.conformation_wheel_plots.get_color_gradient(name, hex_0, hex_1)¶

Create a LinearSegmentedColormap that is a gradient from hex_0 to hex_1

Parameters

name (str) – the name of the new colormap
hex_0 (str) – the starting point of the colormap as a color hex
hex_1 (str) – the ending point of the colormap as a color hex

Returns

colormap with a linear gradient from hex_0 to hex_1

Return type

LinearSegmentedColormap

schrodinger.trajectory.trajectory_gui_dir.conformation_wheel_plots.rad_to_deg_range(rad1, rad2)¶: Format the input radians in range 0 - 2pi to degree ranges that range from 0 - ±180. The numerically smaller degrees will always come first