PyEnergyDiagrams

This is a simple script to plot energy profile diagrams using Python and matplotlib.

Requirments

matplotlib

How to use it?

Put your script in your Python path.

from energydiagram import ED
diagram = ED()
diagram.add_level(0,'Separated Reactants')
diagram.add_level(-5.4,'mlC1')
diagram.add_level(-15.6,'mlC2','last',) #Using 'last' it will be together with the previous level
diagram.add_level(28.5,'mTS1',color='g')
diagram.add_level(-9.7,'mCARB1')
diagram.add_level(-19.8,'mCARB2','last')
diagram.add_level(20,'mCARBX','last')

Show the IDs (red numbers) for understanding how to link the levels:

diagram.plot(show_IDs=True)

Add the links using diagram.add_link(starting_level_ID,ending_level_ID):

diagram.add_link(0,1)
diagram.add_link(0,2)
diagram.add_link(2,3)
diagram.add_link(1,3)
diagram.add_link(3,4)
diagram.add_link(3,5)
diagram.add_link(0,6)

For plotting the final result:

diagram.plot()

The results is displayed above.

Trouble shooting and fine tuning

Most of the times there could be a problem of test padding. There are some parameters that can be changed in this way.

diagram.offset = 10

If you dont' see anything try:

import matplotlib.pyplot as plt
plt.show()