def movesidechain(fromcoords, tocoords, refidxs, sidechain):
assert len(refidxs) == 3
reffrom = [fromcoords[idx] for idx in refidxs]
refto = [tocoords[idx] for idx in refidxs]
trans1, _ = pyramid.construct_both_transform_matrix(*reffrom)
_, trans2 = pyramid.construct_both_transform_matrix(*refto)
totaltrans = trans2 * trans1
result = {}
for idx in sidechain:
result[idx] = totaltrans(fromcoords[idx])
return result
def test_1(self):
A = numpy.array((1.0, 2.0, 3.0))
B = numpy.array((5.0, 4.0, 7.0))
C = numpy.array((-1.0, 2.0, 0.5))
trans, revtrans = pyramid.construct_both_transform_matrix(A, B, C)
A2 = trans(A)
B2 = trans(B)
C2 = trans(C)
self.assertAlmostEqual(A2[0], 0.0)
self.assertAlmostEqual(A2[1], 0.0)
self.assertAlmostEqual(A2[2], 0.0)
self.assertAlmostEqual(B2[1], 0.0)
self.assertAlmostEqual(B2[2], 0.0)
self.assertAlmostEqual(C2[2], 0.0)
A3 = revtrans(A2)
B3 = revtrans(B2)
C3 = revtrans(C2)
for i in range(3):
self.assertAlmostEqual(A[i], A3[i])
self.assertAlmostEqual(B[i], B3[i])
self.assertAlmostEqual(C[i], C3[i])
