Merge branch 'master' of https://github.com/esemble/simpy

tools/plot/acs_fe_sg.py

@@ -0,0 +1,50 @@
+"""
+Plot fe.dat from VASP TI calculation
+"""
+
+import numpy as np
+from scipy import integrate
+import matplotlib as mpl
+mpl.use('Agg')
+import matplotlib.pyplot as plt
+import mpltex
+
+@mpltex.acs_decorator
+def plot_fig():
+    data = np.loadtxt("dA.dat") 
+    data = data.transpose() 
+
+    x, y = data[0], data[1]
+    y_int = integrate.cumtrapz(y, x, initial=0)
+
+    linestyle = mpltex.linestyle_generator(
+                colors=["black", "green", "red"],
+                lines=['-',':'], markers=['o','s'], 
+                hollow_styles=[False, False, True, True],
+                )
+
+    fig, ax = plt.subplots(1)
+    ax.plot(x[::50], y_int[::50], label="FE",
+             **linestyle.next())
+
+    ax.set_xlabel("r$_{C-O}$ ($\AA$)")
+    ax.set_ylabel("FE (eV)")
+    ax.legend(loc='best')
+
+    ax2 = ax.twinx()
+    ax2.plot(x[::50], y[::50], label="PMF", 
+            **linestyle.next())
+    ax2.set_ylabel("PMF (eV/$\AA$)", color="green")
+    ax2.legend(loc='lower left')
+
+    fig.tight_layout(pad=0.1)
+    fig.savefig("test.png", dpi=600)
+    o = open("all.dat", "w")
+    for i in range(len(x)):
+        o.write("%12.4f%12.4f%12.4f\n"%
+                (x[i], y[i], y_int[i]))
+    o.close()
+
+plot_fig()
+
+