def test_rg_1(): project = Project.load_from(os.path.join(fixtures_dir(), 'ProjectInfo.h5')) traj = project.load_traj(0) xyzlist = traj['XYZList'] a = rgcalc.calculate_rg(xyzlist) b = reference_rg(xyzlist) npt.assert_array_almost_equal(a, b)
def test_rg_1(): project = get('ProjectInfo.yaml') traj = project.load_traj(0) xyzlist = traj['XYZList'] a = rgcalc.calculate_rg(xyzlist) b = reference_rg(xyzlist) assert_array_almost_equal(a, b)
def analyzeTraj( trjFN ): print "Working on trajectory %s" % trjFN trj = Trajectory.load_from_lhdf(trjFN) return rg.calculate_rg(trj['XYZList'])