def test_get_quaternion_for_restraint1(self):
# Origin is 0,0,0
# Ligand center
l_center = [-5., 5., -5.]
# Ligand residue
l_res = [-7., 7., -7.]
# Receptor residue
r_res = [3., 1., 0.]
# Calculate quaternion for rotation from l_res to point to r_res
rec_residue = Residue.dummy(r_res[0], r_res[1], r_res[2])
lig_residue = Residue.dummy(l_res[0], l_res[1], l_res[2])
q = get_quaternion_for_restraint(
rec_residue,
lig_residue,
l_center[0],
l_center[1],
l_center[2], # translation
[0., 0., 0.], # receptor translation
[5., -5., 5.] # ligand translation
)
e = Quaternion(w=0.14518697,
x=0.19403814,
y=-0.58211441,
z=-0.77615254)
assert e == q
def test_get_quaternion_for_restraint2d(self):
# Origin is 0,0,0
# Ligand center
l_center = [5., 5., 0.]
# Ligand residue
l_res = [7., 7., 0.]
# Receptor residue
r_res = [3., 1., 0.]
# Calculate quaternion for rotation from l_res to point to r_res
rec_residue = Residue.dummy(r_res[0], r_res[1], r_res[2])
lig_residue = Residue.dummy(l_res[0], l_res[1], l_res[2])
q = get_quaternion_for_restraint(
rec_residue,
lig_residue,
l_center[0],
l_center[1],
l_center[2], # translation
[0., 0., 0.], # receptor translation
[5., 5., 0.] # ligand translation
)
e = Quaternion(0.16018224, 0., 0., -0.98708746)
assert e == q
def test_get_quaternion_for_restraint2d_different_quadrant(self):
# Origin is 0,0,0
# Ligand center
l_center = [5., -5., 0.]
# Ligand residue
l_res = [7., -7., 0.]
# Receptor residue
r_res = [-3., 1., 0.]
# Calculate quaternion for rotation from l_res to point to r_res
rec_residue = Residue.dummy(r_res[0], r_res[1], r_res[2])
lig_residue = Residue.dummy(l_res[0], l_res[1], l_res[2])
q = get_quaternion_for_restraint(
rec_residue,
lig_residue,
l_center[0],
l_center[1],
l_center[2], # translation
[0., 0., 0.], # receptor translation
[5., -5., 0.] # ligand translation
)
e = Quaternion(0.07088902, 0., 0., -0.99748421)
assert e == q
def test_get_quaternion_for_restraint2(self):
# Origin is 0,0,0
# Ligand center
l_center = [-5., 5., -5.]
# Ligand residue
l_res = [-7., 6., -7.]
# Receptor residue
r_res = [3., 1., 0.]
# Calculate quaternion for rotation from l_res to point to r_res
rec_residue = Residue.dummy(r_res[0], r_res[1], r_res[2])
lig_residue = Residue.dummy(l_res[0], l_res[1], l_res[2])
q = get_quaternion_for_restraint(
rec_residue,
lig_residue,
l_center[0],
l_center[1],
l_center[2], # translation
[0., 0., 0.], # receptor translation
[5., -5., 5.] # ligand translation
)
e = Quaternion(0.10977233, -0.44451098, -0.88902195, 0.)
assert e == q