From e15b450c1843ef75b7f79fe2fc2537b66536f521 Mon Sep 17 00:00:00 2001 From: Louis Vanduyfhuys Date: Mon, 14 Mar 2016 13:17:31 +0100 Subject: [PATCH] Print cell pars in XYZ file in angstrom --- yaff/sampling/io.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/yaff/sampling/io.py b/yaff/sampling/io.py index 3c1f87e0..af828d94 100644 --- a/yaff/sampling/io.py +++ b/yaff/sampling/io.py @@ -136,7 +136,7 @@ def __call__(self, iterative): symbols = [periodic[numbers[i]].symbol for i in self.select] self.xyz_writer = XYZWriter(self.fn_xyz, symbols) rvecs = iterative.ff.system.cell.rvecs.copy() - rvecs_string = " ".join([str(x[0]) for x in rvecs.reshape((-1,1))]) + rvecs_string = " ".join([str(x[0]/angstrom) for x in rvecs.reshape((-1,1))]) title = '%7i E_pot = %.10f %s' % (iterative.counter, iterative.epot, rvecs_string) if self.select is None: pos = iterative.ff.system.pos