def find_rotation(self, X1, X2):
ca1 = self.topology.coords_adapter(X1)
ca2 = self.topology.coords_adapter(X2)
if ca1.natoms > 0:
raise NotImplementedError
dist, mx = findrotation(ca1.posRigid.flatten(), ca2.posRigid.flatten())
X2trans = X2.copy()
self.transform.rotate(X2trans, mx)
return self.get_dist(X1, X2trans), mx
def find_rotation(self, X1, X2):
"""find the rotation which minimizes the distance between the structures"""
ca1 = self.topology.coords_adapter(X1)
ca2 = self.topology.coords_adapter(X2)
if ca1.natoms > 0:
raise NotImplementedError
# align the center of mass coordinates
dist, mx = findrotation(ca1.posRigid.ravel(), ca2.posRigid.ravel())
X2trans = X2.copy()
self.transform.rotate(X2trans, mx)
# compute and return the distance between the rotated coordinates
return self.get_dist(X1, X2trans), mx
def find_rotation(self, X1, X2):
"""find the rotation which minimizes the distance between the structures"""
ca1 = self.topology.coords_adapter(X1)
ca2 = self.topology.coords_adapter(X2)
if ca1.natoms > 0:
raise NotImplementedError
# align the center of mass coordinates
dist, mx = findrotation(ca1.posRigid.ravel(), ca2.posRigid.ravel())
X2trans = X2.copy()
self.transform.rotate(X2trans, mx)
# compute and return the distance between the rotated coordinates
return self.get_dist(X1, X2trans), mx
