ccu.fancyplots._gui.mechanism

GUI elements for defining reaction mechanisms.

Specifically, this module defines the StepPanel, PathPanel, and MechanismSection classes.

class ccu.fancyplots._gui.mechanism.MechanismSection(parent: FancyPlotsGUI, *args, **kwargs)

Bases: Labelframe, UpdatableFrame

GUI element for specifying mechanism free energies.

Variables:

• parent – The running root.FancyPlotsGUI instance.

• step_panel – A ttk.LabelFrame for defining the names of mechanism steps.

• path_panel – A ttk.LabelFrame for defining the number of pathways.

• gibbs_button – A ttk.Button for launching the EnergyWindow.

Create a subpanel for defining a reaction mechanism.

Parameters:

• parent – The containing mechanism.MechanismSection.

• *args – Positional arguments for ttk.LabelFrame.

• **kwargs – Keyword arguments for ttk.LabelFrame.

_abc_impl = <_abc._abc_data object>

_is_protocol = False

_organize() → None

Update the values in the step and path panels.

launch_energy_window() → None

Launch a window for defining mechanism free energies.

property mechanism: list[str]

The names used to define mechanism steps.

property npaths: int

The number of pathways.

update_data() → Literal[True]

Update the free energy diagram (meta)data.

Note that this method returns True in order for validation via tkinter to permit the value within StepPanel.entry to change.

update_frames() → None

Update the path and step panels.

class ccu.fancyplots._gui.mechanism.PathPanel(parent: MechanismSection, *args, **kwargs)

Bases: Labelframe

Define the number of pathways.

Variables:

• parent – The parent ccu.fancyplots._gui.mechanism.MechanismSection.

• spinbox – The tkinter.Spinbox used to define the number of pathways.

• var – The tkinter.IntVar for the tkinter.Spinbox.

Create a subpanel for defining the number of mechanism pathways.

Parameters:

• parent – The containing mechanism.MechanismSection.

• *args – Positional arguments for ttk.LabelFrame.

• **kwargs – Keyword arguments for ttk.LabelFrame.

property npaths: int

The number of pathways.

update_data() → None

Update the mechanism data.

Returns True so as to ensure that tkinter accepts the new input.

Note

No validation is performed on the mechanism steps.

class ccu.fancyplots._gui.mechanism.StepPanel(parent: MechanismSection, *args, **kwargs)

Bases: Labelframe

Define the name and number of mechanism steps.

Note that step names are stripped of all surrounding whitespace.

Variables:

• entry – The ttk.Entry used to define mechanism steps.

• parent – The parent ccu.fancyplots._gui.mechanism.MechanismSection.

• var – The tkinter.StringVar for the ttk.Entry.

Create a subpanel for defining the mechanism steps.

Parameters:

• parent – The containing mechanism.MechanismSection.

• *args – Positional arguments for ttk.LabelFrame.

• **kwargs – Keyword arguments for ttk.LabelFrame.

property mechanism: list[str]

The names used to define mechanism steps.

update_data() → Literal[True]

Update the mechanism data.

Returns True so as to ensure that tkinter accepts the new input.

Note

No validation is performed on the mechanism steps.