def test_geometric_center(self):
"""
Test the geometric center calculation.
Reference coordinates were calculated with g_traj. The output of the
program is available in test_resources/center.xvg.
"""
reference = (0.000216667, 0.00045, 5.00003e-05)
resnames = ["C60"]
path = os.path.join(REFDIR, "center.gro")
lines = open(path).readlines()
center = grw.geometric_center(lines, resnames)
for ref, value in zip(reference, center):
self.assertAlmostEqual(ref, value, PRECISION,
("Geometric center is wrong: "
"{0} instead of {1}")
.format(center, reference))
def test_geometric_center(self):
"""
Test the geometric center calculation.
Reference coordinates were calculated with g_traj. The output of the
program is available in test_resources/center.xvg.
"""
reference = (0.000216667, 0.00045, 5.00003e-05)
resnames = ["C60"]
path = os.path.join(REFDIR, "center.gro")
lines = open(path).readlines()
center = grw.geometric_center(lines, resnames)
for ref, value in zip(reference, center):
self.assertAlmostEqual(ref, value, PRECISION,
("Geometric center is wrong: "
"{0} instead of {1}").format(
center, reference))
def test_geometric_center(self):
"""
Test the geometric center calculation.
Reference coordinates were calculated with g_traj. The output of the
program is available in test_resources/center.xvg.
"""
reference = {"x": 0.000216667, "y": 0.00045, "z": 5.00003e-05}
resids = [1]
path = os.path.join(REFDIR, "center.gro")
title, atoms, box = groIO.parse_file(path)
center = grw.geometric_center(atoms, resids)
for ref, value in zip(reference.values(), center[resids[0]].values()):
self.assertAlmostEqual(ref, value, PRECISION,
("Geometric center is wrong: "
"{0} instead of {1}").format(
center, reference))
def test_geometric_center(self):
"""
Test the geometric center calculation.
Reference coordinates were calculated with g_traj. The output of the
program is available in test_resources/center.xvg.
"""
reference = {"x": 0.000216667, "y": 0.00045, "z": 5.00003e-05}
resids = [1]
path = os.path.join(REFDIR, "center.gro")
title, atoms, box = groIO.parse_file(path)
center = grw.geometric_center(atoms, resids)
for ref, value in zip(reference.values(), center[resids[0]].values()):
self.assertAlmostEqual(ref, value, PRECISION,
("Geometric center is wrong: "
"{0} instead of {1}")
.format(center, reference))
