qmmd.qmcalc.visAnalysis.energyLeveller

Energy Leveller version 2.0 (2019) This code is shared under the MIT license Copyright 2019 James Furness.

Classes

State	Holds values for a single state in the energy level diagram.
Diagram	Holds global values for the diagram and handles drawing through Draw() method.

Functions

ReadInput(→ Diagram)	Read input from a file and return a Diagram object.
MakeExampleFile(→ None)	Create an example input file.
main(→ None)	Main function to run the energy leveller.

Module Contents

class qmmd.qmcalc.visAnalysis.energyLeveller.State

Holds values for a single state in the energy level diagram.

name: str = ''

color: str = ''

labelColor: str = ''

linksTo: str = ''

label: str = ''

legend: str | None = None

energy: float = 0.0

normalisedPosition: float = 0.0

column: int = 1

leftPointx: float = 0.0

leftPointy: float = 0.0

rightPointx: float = 0.0

rightPointy: float = 0.0

labelOffset: Tuple[float, float] = (0.0, 0.0)

textOffset: Tuple[float, float] = (0.0, 0.0)

class qmmd.qmcalc.visAnalysis.energyLeveller.Diagram(width: float, height: float, fontSize: int, outputName: str)

Holds global values for the diagram and handles drawing through Draw() method.

statesList: Dict[str, State]

dashes: List[float] = [6.0, 3.0]

outputName: str = ''

columns: int = 0

width: float = 0.0

height: float = 0.0

energyUnits: str = ''

do_legend: bool = False

COLORS: Dict[str, str]

fig

ax

AddState(state: State) → None

Add a state to the diagram.

DetermineEnergyRange() → List[float]

Determine the range of energies in the diagram.

MakeLeftRightPoints() → None

Calculate the left and right points for each state.

Draw() → None

Draw the energy level diagram.

qmmd.qmcalc.visAnalysis.energyLeveller.ReadInput(filename: str) → Diagram

Read input from a file and return a Diagram object.

qmmd.qmcalc.visAnalysis.energyLeveller.MakeExampleFile() → None

Create an example input file.

qmmd.qmcalc.visAnalysis.energyLeveller.main(inp_path: str) → None

Main function to run the energy leveller.