add frame_conventions to AnisotropicSolution

burnman/classes/anisotropicmineral.py

@@ -372,11 +372,14 @@ def deformed_coordinate_frame(self):
  if self.orthotropic:
  return np.eye(3)
  else:
+ c = self.frame_convention
  M_T = self.unrotated_cell_vectors
  Q = np.empty((3, 3))
- Q[0] = M_T[0] / np.linalg.norm(M_T[0])
- Q[2] = np.cross(M_T[0], M_T[1]) / np.linalg.norm(np.cross(M_T[0], M_T[1]))
- Q[1] = np.cross(Q[2], Q[0])
+ Q[c[0]] = M_T[c[0]] / np.linalg.norm(M_T[c[0]])
+ Q[c[2]] = np.cross(M_T[c[0]], M_T[c[1]]) / np.linalg.norm(
+ np.cross(M_T[c[0]], M_T[c[1]])
+ )
+ Q[c[1]] = np.cross(Q[c[2]], Q[c[0]])
  return Q
 
  @material_property
@@ -402,9 +405,10 @@ def cell_vectors(self):
  if self.orthotropic:
  return self.unrotated_cell_vectors
  else:
- return np.einsum(
+ vectors = np.einsum(
  "ij, jk->ik", self.unrotated_cell_vectors, self.rotation_matrix
  )
+ return vectors
 
  @material_property
  def cell_parameters(self):

burnman/classes/anisotropicsolution.py

@@ -77,7 +77,7 @@ def __init__(
  self._logm_M0_mbr = np.einsum(
  "kij->ijk", np.array([logm(m[0].cell_vectors_0.T) for m in self.endmembers])
  )
-
+ self.frame_convention = self.endmembers[0][0].frame_convention
  self.anisotropic_params = anisotropic_parameters
  self.psi_excess_function = psi_excess_function
 

burnman/utils/unitcell.py

@@ -100,9 +100,9 @@ def cell_vectors_to_parameters(vectors, frame_convention):
  """
 
  c = frame_convention
- assert vectors[c[0], c[1]] == 0
- assert vectors[c[0], c[2]] == 0
- assert vectors[c[1], c[2]] == 0
+ assert np.abs(vectors[c[0], c[1]]) < np.finfo(float).eps
+ assert np.abs(vectors[c[0], c[2]]) < np.finfo(float).eps
+ assert np.abs(vectors[c[1], c[2]]) < np.finfo(float).eps
 
  lengths = np.empty(3)
  angles = np.empty(3)