def test_value(self):
"""Check score value of LennardJonesPairScore"""
m, d0, d1, c = make_test_pair_score()
box = IMP.algebra.Vector3D(10.0, 20.0, 30.0)
for r0 in (2.0, 1.0):
d0.set_radius(r0)
for r1 in (2.0, 1.0):
d1.set_radius(r1)
rmin = r0 + r1
for wd0 in (0.0, 1.0, 2.0):
d0.set_well_depth(wd0)
for wd1 in (0.0, 1.0, 2.0):
d1.set_well_depth(wd1)
wd = math.sqrt(wd0 * wd1)
for att in (0.0, 0.5, 1.0):
c.set_attractive_weight(att)
for rep in (0.0, 0.5, 1.0):
c.set_repulsive_weight(rep)
for r in (3.0, 4.0, 5.0):
place_xyzs(d0, d1, box, r)
score = m.evaluate(False)
expected = wd * (rep * (rmin / r)**12 -
2.0 * att * (rmin / r)**6)
self.assertAlmostEqual(score,
expected,
delta=1e-2)
def test_value(self):
"""Check score value of LennardJonesPairScore"""
m, d0, d1, c = make_test_pair_score()
box = IMP.algebra.Vector3D(10.0, 20.0, 30.0)
for r0 in (2.0, 1.0):
d0.set_radius(r0)
for r1 in (2.0, 1.0):
d1.set_radius(r1)
rmin = r0 + r1
for wd0 in (0.0, 1.0, 2.0):
d0.set_well_depth(wd0)
for wd1 in (0.0, 1.0, 2.0):
d1.set_well_depth(wd1)
wd = math.sqrt(wd0 * wd1)
for att in (0.0, 0.5, 1.0):
c.set_attractive_weight(att)
for rep in (0.0, 0.5, 1.0):
c.set_repulsive_weight(rep)
for r in (3.0, 4.0, 5.0):
place_xyzs(d0, d1, box, r)
score = m.evaluate(False)
expected = wd * (rep * (rmin/r)**12
- 2.0 * att * (rmin/r)**6)
self.assertAlmostEqual(score, expected,
delta=1e-2)
def place_all(dist):
place_xyzs(d0, d1, box, dist)
smd0.set_coordinates(d0.get_coordinates())
smd1.set_coordinates(d1.get_coordinates())
def place_all(dist):
place_xyzs(d0, d1, box, dist)
smd0.set_coordinates(d0.get_coordinates())
smd1.set_coordinates(d1.get_coordinates())
