From 38a0511a8af15bc02d7efe80bb77847595c8fe11 Mon Sep 17 00:00:00 2001 From: Siu Wun Cheung Date: Mon, 18 Nov 2024 19:28:23 -0800 Subject: [PATCH] Minor change --- examples/PinnedH2O_3DOF/rotation_test.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/examples/PinnedH2O_3DOF/rotation_test.py b/examples/PinnedH2O_3DOF/rotation_test.py index c92194a3..eaf22fe4 100644 --- a/examples/PinnedH2O_3DOF/rotation_test.py +++ b/examples/PinnedH2O_3DOF/rotation_test.py @@ -49,13 +49,13 @@ def rotation_matrix(axis, angle): H1_rotated = np.dot(rot_matrix_align_plane, H1) H2_rotated = np.dot(rot_matrix_align_plane, H2) -bondlength1 = calculate_bondlength(H1_rotated, O1) -bondlength2 = calculate_bondlength(H2_rotated, O1) -bondangle = calculate_bondangle(H1_rotated, O1, H2_rotated, False) fliped_bond = False if bondlength1 < bondlength2: fliped_bond = True - H1_rotated, H2_rotated, bondlength1, bondlength2 = H2_rotated, H1_rotated, bondlength2, bondlength1 + H1_rotated, H2_rotated = H2_rotated, H1_rotated +bondlength1 = calculate_bondlength(H1_rotated, O1) +bondlength2 = calculate_bondlength(H2_rotated, O1) +bondangle = calculate_bondangle(H1_rotated, O1, H2_rotated, False) print('Reference system (z=0 plane about x=0 axis, with longer bondlength in H1)') print(f'H1 = {H1_rotated}')