exciton.py

# import numpy as np
# import math
# from openpyxl import Workbook
# from openpyxl import load_workbook
# from openpyxl.chart import (ScatterChart, Reference, Series)
import matplotlib

matplotlib.use("TkAgg")
import matplotlib.pyplot as plt
import time

from ClassExciton import Exciton


# ex = Exciton('HamiltonBrixner-6lower.xlsx','HamiltonBrixner-6lower-out.xlsx')
ex = Exciton("HamiltonBrixner2.xlsx", "HamiltonBrixner2.xlsx")

# ex.calculate()
t1 = time.time()
for i in range(0, 100):
    ex.getsticks()
    ex.getspectra()
t2 = time.time() - t1
print("Time = ", t2 / 100)
# ex.wb.save('test.xlsx')
fig, (ax1, ax2) = plt.subplots(2, 1, sharex=True)
ax1.plot(ex.x, ex.abs)
ax2.plot(ex.x, ex.CD)

ax1.set(xlabel="", ylabel="absorbance", title="Exciton spectrum")
ax2.set(xlabel="wavenumers", ylabel="CD")
ax1.grid()
ax2.grid()

# fig.savefig("test.png")
plt.show()