From 58cbf1656a1cdd902ef10d8a2a321c80d5b4ba73 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?=E5=A4=A7=E7=AA=AA=20=E8=B2=B4=E6=B4=8B?= Date: Wed, 31 Aug 2022 19:49:20 +0900 Subject: [PATCH] modified gr2sq.py to be seepd-up for FT --- gr2sq.py | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/gr2sq.py b/gr2sq.py index b22f822..ec8fbf2 100755 --- a/gr2sq.py +++ b/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")