schrodinger.trajectory.trajectory_gui_dir.trajectory_messages module

class schrodinger.trajectory.trajectory_gui_dir.trajectory_messages.MessageButton(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)

Bases: enum.Enum

Enums for message buttons

REMOVE = (1,)
RESET = (2,)
CANCEL = 3
schrodinger.trajectory.trajectory_gui_dir.trajectory_messages.show_snapshot_atom_limit_warning(num_frames: int, num_atoms: int, parent=None) → bool

Shows a snapshot atom limit warning message

Parameters

  • num_frames (integer) – number of frames

  • num_atoms (integer) – number of atoms

  • parent (QtWidgets.QWidget) – Parent widget of the dialog

Returns

Whether the Ok button was pressed

Return type

bool

schrodinger.trajectory.trajectory_gui_dir.trajectory_messages.show_invalid_structure_dlg(parent=None)

Shows message for ‘Invalid Structure Found’

Parameters

parent (QtWidgets.QWidget) – Parent widget of the dialog

Returns

Button pressed by user

Return type

MessageButton.RESET or MessageButton.CANCEL

schrodinger.trajectory.trajectory_gui_dir.trajectory_messages.show_invalid_trajectory_file_dlg(trj_path, parent=None)

Shows message for ‘Invalid Trajectory File’

Parameters

  • trj_path (str) – Trajectory path that has issue.

  • parent (QtWidgets.QWidget) – Parent widget of the dialog

Returns

Button pressed by user

Return type

MessageButton.REMOVE or MessageButton.CANCEL

schrodinger.trajectory.trajectory_gui_dir.trajectory_messages.trajectory_not_loaded_dlg(parent=None)

Shows question message for trajectory not loaded

Returns

Whether the Ok button was pressed

Return type

bool

schrodinger.trajectory.trajectory_gui_dir.trajectory_messages.trajectory_not_found_dlg(parent=None)

Shows warning message for trajectory not found

Returns

Whether the Ok button was pressed

Return type

bool

class schrodinger.trajectory.trajectory_gui_dir.trajectory_messages.SaveDefinitionsDialog(*args, **kwargs)

Bases: schrodinger.ui.qt.filedialog.FileDialog

Save file dialog for .st2 files. Has an additional combo box at the bottom for saving a specific trajectory definition.

__init__(*args, **kwargs)
Parameters

  • parent (qwidget) – the widget over which this dialog should be shown. If not given, the Dialog will be placed by PyQt.

  • caption (str) – the name that appears in the titlebar of this dialog. If not given the title will be the default PyQt caption.

  • directory (str) – the initial directory displayed in this dialog, default is the current directory.

  • filter (str) – the list of filters that can be applied to this directory the format is "Filetype1 (*.ex1);;Filetype2 (*.ex2 *.ex3)". Default is all files.

  • custom_sidebar (bool) – True if the Schrodinger sidebar should be used, False if the default PyQt sidebar should be used.

  • sidebar_links (dict) – Use to create extra links in the left-hand sidebar of the dialog. the keys of the dictionary are a unique identifier for each link (note that ‘home’ and ‘working’ are already used), and the values are tuples of the form (path, name) where path and name are str, path indicates the path the sidebar link points to, and name is the name displayed for the link.

resetDefinitions()
setDefinitions(new_definitions)

Sets the available definitions for the save dialog to use

Parameters

new_definitions (dict) – New dictionary of defintions

getSaveFileAndDefinition()

Gets a filepath and definition for the st2 file

Returns

tuple of (filepath, definition) for that file