Ejemplo n.º 1
0
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)
Ejemplo n.º 2
0
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)
Ejemplo n.º 3
0
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)
Ejemplo n.º 4
0
def analyzeTraj( trjFN ):

	print "Working on trajectory %s" % trjFN
	trj = Trajectory.load_from_lhdf(trjFN)

	return rg.calculate_rg(trj['XYZList'])