From b2d219bb9d880c5ffd3568c825aa39d645ae403e Mon Sep 17 00:00:00 2001 From: CalCraven Date: Sun, 22 Oct 2023 19:48:20 -0500 Subject: [PATCH] set output test angles to be -180 --- mosdef_dihedral_fit/tests/test_file_read_write.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/mosdef_dihedral_fit/tests/test_file_read_write.py b/mosdef_dihedral_fit/tests/test_file_read_write.py index 5fb4d5d..5c65e24 100644 --- a/mosdef_dihedral_fit/tests/test_file_read_write.py +++ b/mosdef_dihedral_fit/tests/test_file_read_write.py @@ -309,14 +309,14 @@ def test_get_matching_dihedral_info_and_opls_fitting_data(self): assert np.shape(coordsList) == (37, 9, 4, 3) degreesList = out[3] expected_degrees = [ - 180.0, + -180.0, -60.00001300151252, 60.00001300151252, -60.00001300151252, 59.99997399697496, - 180.0, + -180.0, 60.00001300151252, - 180.0, + -180.0, -59.99997399697496, ] assert np.allclose(degreesList[0], expected_degrees)