import matplotlib.pyplot as plt
import seaborn as sns
sys.path.insert(1, "../tools")
from analysis import Analyzer
from plotting import Plotter
from training import Trainer
if __name__ == "__main__":
sns.set()
plot_dir = "plots"
plot_file = os.path.join(plot_dir, "rdf.png")
if not os.path.exists(plot_dir):
os.mkdir(plot_dir)
anl = Analyzer()
plter = Plotter()
r_cut = 6.0
r, rdf = anl.calculate_rdf("trajs/training.traj", r_max=r_cut)
rdf[np.nonzero(rdf)] /= max(rdf)
cutoff = plter.polynomial(r, r_cut, gamma=5.0)
plt.plot(r, rdf, label="Radial distribution function")
plt.plot(r, cutoff, label="Polynomial cutoff, gamma=5.0")
plt.legend()
plt.title("Copper radial distribution function")
plt.xlabel("Radial distance [Angstrom]")
plt.ylabel("Radial distribution function (normalized to 1)")
plt.savefig(plot_file)
