import numpy as np
import matplotlib as mpl
import matplotlib.pyplot as plt
from ase.db import connect

# connect to the database
db = connect("dmc.db")

# plot details
mpl.rcParams["figure.figsize"] = (4,4)
mpl.rcParams["text.usetex"] = True
mpl.rcParams["font.family"] = "serif"
mpl.rcParams["font.serif"] = "Computer Modern Roman"

energies = []
error = []
products = []
for row in db.select(type="molecule", product=True):
    products.append(row.molecule)
    energies.append(row.reaction_free_energy)
    error.append(row.uncertainty)

fig = plt.figure()
ax = fig.add_subplot(111)
# Barplot
width = 0.8
locs = np.array(range(len(products)))+0.5
bar = ax.bar(locs, energies, yerr=np.array(error), width=width, edgecolor='none', color="teal", error_kw={'ecolor':"black", 'linewidth':1, 'capsize':1})
ax.set_xticks(np.arange(len(products))+1.4)
ax.set_xticklabels(products, rotation='45')
ax.set_ylim([-1.2, 3.2])
ax.set_ylabel(r'Reaction free energy (eV)')
ax.set_xticks(np.array(range(len(products)))+0.5)
ax.set_xticklabels(products)

# Save figure
fig.tight_layout()
fig.savefig('reaction_energies', dpi=300)