modified gr2sq.py to be seepd-up for FT

gr2sq.py

@@ -1106,13 +1106,16 @@ class Data():
         self.sq["Q"] = q
         t = args.lmd/4/np.pi * self.sq["Q"]
         self.sq["2theta"] = 2*np.arcsin(t[t < 1]) * 180/np.pi
+        print("Q space: {} points".format(self.sq.shape[0]))
+        print(self.sq.iloc[:, 0:2])
         r = np.array(self.gr["r"])
         dr = self.gr["r"][1] - self.gr["r"][0]
         coeff = 4*np.pi*self.rho/q
+        mat = q.reshape(-1, 1) * r
         for pair in self.pairs:
             print(f"FT: {pair} ...")
             gr = np.array(self.gr[pair])
-            y = r * (gr - 1) * np.sin(q.reshape(-1, 1) * r) * dr
+            y = r * (gr - 1) * np.sin(mat) * dr
             y = coeff * np.sum(y, axis=1)
             self.sq[pair] = y
 
@@ -1162,7 +1165,9 @@ class Data():
         else:
             x = self.sq["Q"]
             label = "$Q/{\\rm \\AA^{-1}}$"
-        ax.plot(x, self.sq["XRD"])
+        ax.plot(x, self.sq["ND"])
+        # d = np.loadtxt("fort.sq")
+        # ax.plot(d[:, 0], d[:, -1])
         ax.set_xlabel(label)
         base, _ = os.path.splitext(self.grfile)
         fig.savefig(f"{base}.png")