schrodinger.trajectory.trajectory_gui_dir.export_structures module

class schrodinger.trajectory.trajectory_gui_dir.export_structures.ExportStructures(parent: PyQt6.QtWidgets.QWidget)

Bases: PyQt6.QtWidgets.QDialog

Export structures class for trajectory viewer

Variables

exportButtonClicked (QtCore.pyqtSignal) – A signal emitted when clicked on ‘Export’ button.

exportButtonClicked

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__(parent: PyQt6.QtWidgets.QWidget)
Parameters

parent – Parent widget.

updateFileDependentOptions()

Update File radio option dependent options.

updateMultiStructureOptions()

Update options in the dialog. If user selects cms file, we should not allow user to export more than one structure, so disable all components related to multiple structures.

browse()

Slot triggered when ‘Browse…’ button is clicked on

splitByComponentChanged(checked)

Slot triggered when ‘Split by component’ is toggled

updateFramesStackedWidget(button, checked)

Update the stacked widget according to the frames option selected.

updateSpecifiedASLButton()

Update specified asl button when current frame only is checked and split by component checked.

showDlg(start_frame, end_frame, step_size, total_frame, comp_cts_total)

Show ‘Export Structures’ dialog with given information

Parameters

  • start_frame (int) – Start frame

  • end_frame (int) – End frame

  • step_size (int) – Step size

  • total_frame (int) – Total frames

  • comp_cts_total (int) – Number of component cts.

initDlg(start_frame, end_frame, step_size, total_frame, comp_cts_total, has_ws_atoms)

Initialze ‘Export Structures’ dialog with given information

Parameters

  • start_frame (int) – Start frame

  • end_frame (int) – End frame

  • step_size (int) – Step size

  • total_frame (int) – Total frames

  • comp_cts_total (int) – Number of component cts.

  • has_ws_atoms (bool) – True if workspace has atoms.

saveOptions()

Save current option values

isValidASL()

Return True if asl in the text box is valid.

exportClicked()

Accept and emit exportButtonClicked signal when ‘Export’ button is clicked

cancelClicked()

Restore saved option values

property export_frame_option
Returns

Return frame option

Return type

enum(ExportFrameOption)

property export_to_option
Returns

Return export option

Return type

enum(ExportOption)

property export_file_path

If file path does not contain extension, it also adds default .mae extension.

Return type

str

Returns

Return file path to be used for export.

property export_asl
Return type

str

Returns

Return asl of atoms to be exported.

property start

Return ‘Start’ value

property end

Return ‘End’ value

property frame_count

Return frame count

updateEntryCountLabels()

Updates entry count labels according to current values

isValidStart(start=None, end=None)

Whether start is valid

Parameters

  • start – If None then current start will be taken.

  • end – If None then current end will be taken.

Return type

bool

isValidEnd(start=None, end=None)

Whether end is valid

Parameters

  • start – If None then current start will be taken.

  • end – If None then current end will be taken.

Return type

bool

limitRangeToggled(checked)

Triggered when ‘Limit range’ toggled

resetRange()

Resets ‘Start’ & ‘End’

setStartAndEnd(start, end)

Set ‘Start’ & ‘End’ with given values, update entry count labels, reset button, and style.

setStartAndEndEnabled(enable)

Enable/disable ‘Start’ & ‘End’

startChanged()

Triggered when ‘Start’ changes

endChanged()

Triggered when ‘End’ changes

handleRangeChange()

When ‘Start’ or ‘End’ modified, then show reset button, update entry count labels and range style

updateRangeStyle()

Updates ‘Start’ & ‘End’ line edit style based on the values

setWidgetStylePropertyValue(wid, prop, value)

Sets property value to the widget and updates widget’s style

Parameters

  • wid ('QtWidgets.QWidget') – Widget for which the property value to be set

  • prop (str) – Property name for which the value to be set

  • value (str) – Value to be set to the given property

updateExportButton()

Enable/disable ‘Export’ button based on option values

help()

Shows ‘Export Structures’ dialog help