def test_values_2(self):
masses = np.array([1.]*11)
hmat = np.array([[0.,0.,0.]]*3)
coords = np.array([[ 1., 0., 0.], # 1: 0
[ 1., 1.,-1.], # 2: 45
[ 0., 1.,-2.], # 3: 90
[-1., 1.,-3.], # 4: 135
[-1., 0.,-4.], # 5: 180
[ 0., 0., 0.], # central
[ 0., 0., 1.], # central
[ 1., 0., 1.], # 1: 0
[ 1.,-1., 2.], # 2: -45
[ 0.,-1., 3.], # 3: -90
[-1.,-1., 4.]]) # 4: -135
for ivals, ref in [([1,1], 0),([1,2], 45),([1,3], 90),([1,4], 135),
([2,1], 45),([2,2], 90),([2,3], 135),([2,4], 180),
([3,1], 90),([3,2], 135),([3,3], 180),([3,4],-135),
([4,1], 135),([4,2], 180),([4,3],-135),([4,4], -90),
([5,1], 180),([5,2],-135),([5,3], -90),([5,4], -45)]:
ric = RIC()
ric.add_torsion([1,2,3,4,5,6,7,8,9,10,11,0],ivals=ivals)
ric.setup(masses)
ric.construct_b_matrix(hmat,coords)
res = ric.get_val_torsions()[0]
self.assertAlmostEqual(res,np.radians(ref))
del ric
def test_values_1(self):
masses = np.array([1.]*4)
hmat = np.array([[0.,0.,0.]]*3)
for coords, ref in [([[ 0,-1, 0],[0,0,0],[0,0,1],[1,0,1]], -90),
([[ 1,-1, 0],[0,0,0],[0,0,1],[1,0,1]], -45),
([[ 1, 0, 0],[0,0,0],[0,0,1],[1,0,1]], 0),
([[ 1, 0,-1],[0,0,0],[0,0,1],[1,0,2]], 0),
([[ 1, 1, 0],[0,0,0],[0,0,1],[1,0,1]], 45),
([[ 2, 2, 0],[0,0,0],[0,0,1],[3,0,1]], 45),
([[ 0, 1, 0],[0,0,0],[0,0,1],[1,0,1]], 90),
([[-1, 0, 0],[0,0,0],[0,0,1],[1,0,1]], 180)]:
ric = RIC()
ric.add_torsion([1,2,3,4])
ric.setup(masses)
ric.construct_b_matrix(hmat,np.array(coords,dtype=np.float64))
res = ric.get_val_torsions()[0]
self.assertAlmostEqual(res,np.radians(ref))
del ric