def test_axes_orthonorm(self):
import opan.utils.inertia as oui
from opan.utils.vector import orthonorm_check as onchk
axes = oui.principals(self.xyz.geoms[0], self.hess.atom_masses)[1]
on, nfail, ofail = onchk(axes, report=True)
self.assertTrue(on, msg="Norm failures: " + str(nfail) +
"; ortho failures: " + str(ofail))
def test_moments(self):
import opan.utils.inertia as oui
moments = oui.principals(self.xyz.geoms[0], self.hess.atom_masses)[0]
for i in range(moments.shape[0]):
if moments[i] < 1e-10:
self.assertAlmostEqual(self.moments[i], moments[i],
delta=1e-7,
msg="Principal moment index '" + str(i) + "'")
else:
self.assertAlmostEqual(self.moments[i] / moments[i], 1.0,
delta=1e-7,
msg="Principal moment index '" + str(i) + "'")
def test_axes(self):
import opan.utils.inertia as oui
axes = oui.principals(self.xyz.geoms[0], self.hess.atom_masses)[1]
for i in range(axes.shape[0]):
for j in range(axes.shape[1]):
if abs(axes[i,j]) < 1e-10:
self.assertAlmostEqual(self.axes[i,j], axes[i,j],
delta=1e-7,
msg="Principal axis #" + str(j) + ", element " +
str(i))
else:
self.assertAlmostEqual(self.axes[i,j] / axes[i,j], 1.0,
delta=1e-6,
msg="Principal axis #" + str(j) + ", element " +
str(i))
def test_toptype(self):
import opan.utils.inertia as oui
top = oui.principals(self.xyz.geoms[0], self.hess.atom_masses)[2]
self.assertEqual(top, self.top)
