def test_coordset_from_mol():
m = pybel.readstring('smi','c1ccccc1CO')
m.addh()
m.make3D()
c = molgrid.CoordinateSet(m,molgrid.ElementIndexTyper())
oldcoord = c.coords.tonumpy()
#simple translate
t = molgrid.Transform(molgrid.Quaternion(), (0,0,0), (1,1,1))
t.forward(c,c)
newcoord = c.coords.tonumpy()
assert np.sum(newcoord-oldcoord) == approx(48)
def test_coordset_from_array():
coords = np.array([[1,0,-1],[1,3,-1],[1,0,-1]],np.float32)
types = np.array([3,2,1],np.float32)
radii = np.array([1.5,1.5,1.0],np.float32)
c = molgrid.CoordinateSet(coords, types, radii, 4)
oldcoordr = c.coords.tonumpy()
#simple translate
t = molgrid.Transform(molgrid.Quaternion(), (0,0,0), (-1,0,1))
t.forward(c,c)
newcoord = c.coords.tonumpy()
assert c.coords[1,1] == 3.0
assert np.sum(newcoord) == approx(3.0)
c2 = c.clone()
c2.coords[1,1] = 0
assert c.coords[1,1] == 3.0