modified gr2sq.py for output png and xlsx

gr2sq.py

@@ -13,6 +13,8 @@ par.add_argument('-q', '--qrange', nargs=2, default=None, type=float)
 par.add_argument('-t', '--trange', nargs=2, default=[10, 120], type=float)
 par.add_argument('--pnt', default=1001, type=int)
 par.add_argument('--lmd', default=1.54183, type=float)
+par.add_argument('-p', '--plot', default=False, action='store_true')
+
 args = par.parse_args()
 
 
@@ -1092,7 +1094,7 @@ class Data():
         self.pairs = self.gr.columns[1:-1]
 
     def CalSq(self):
-        columns = np.append(["Q"], self.pairs)
+        columns = np.append(["Q", "2theta"], self.pairs)
         self.sq = pd.DataFrame(columns=columns)
         if args.qrange is None:
             tmin, tmax = sorted(args.trange)
@@ -1152,7 +1154,7 @@ class Data():
             c_nd = n * ci * cj * Ncoe[a] * Ncoe[b] / Ncoe["cf"]**2
             self.sq["ND"] += c_nd * self.sq[pair]
 
-    def PlotSq(self):
+    def OutputSq(self):
         fig, ax = plt.subplots()
         if args.qrange is None:
             x = 2*np.arcsin(args.lmd / 4 / np.pi * self.sq["Q"])*180/np.pi
@@ -1162,9 +1164,15 @@ class Data():
             label = "$Q/{\\rm \\AA^{-1}}$"
         ax.plot(x, self.sq["XRD"])
         ax.set_xlabel(label)
+        base, _ = os.path.splitext(self.grfile)
+        fig.savefig(f"{base}.png")
+        print(f"{base}.png was created.")
+        with pd.ExcelWriter(f"{base}.xlsx") as o:
+            self.sq.to_excel(o, sheet_name="S(Q)", index=False)
+        print(f"{base}.xlsx was created.")
+        if args.plot is True:
             plt.show()
 
 
 d = Data(args.grfile)
-
+d.OutputSq()
-d.PlotSq()