<reponame>hbrunie/cctbx_project
from __future__ import absolute_import, division, print_function
import cctbx.array_family.flex # import dependency
from cctbx import uctbx # import dependency
import boost.python
ext = boost.python.import_ext("cctbx_orientation_ext")
from cctbx_orientation_ext import *

class basis_type:
  direct = False
  reciprocal = True

@boost.python.inject_into(ext.crystal_orientation)
class _():

  def __getattr__(self,tag):
    if tag in 'abc':
      from scitbx.matrix import col
      direct = self.direct_matrix()
      if tag=='a':
        return col((direct[0],direct[1],direct[2]))
      elif tag=='b':
        return col((direct[3],direct[4],direct[5]))
      elif tag=='c':
        return col((direct[6],direct[7],direct[8]))
    mm = self.unit_cell().metrical_matrix()
    if tag=='A':
      return mm[0]
    elif tag=='B':
      return mm[1]
    elif tag=='C':
      return mm[2]
    elif tag=='D':
      return mm[5]
    elif tag=='E':
      return mm[4]
    elif tag=='F':
      return mm[3]
    mm = self.unit_cell().reciprocal().metrical_matrix()
    if tag=='As':
      return mm[0]
    elif tag=='Bs':
      return mm[1]
    elif tag=='Cs':
      return mm[2]
    elif tag=='Ds':
      return mm[5]
    elif tag=='Es':
      return mm[4]
    elif tag=='Fs':
      return mm[3]
    else:
      return

  def make_positive(self):
    from scitbx import matrix
    signed_volume = matrix.sqr(self.direct_matrix()).determinant()
    if signed_volume<0:
      return self.change_basis((-1.,0.,0.,0.,-1.,0.,0.,0.,-1.))
    return self

  def reduced_cell(self):
    #convenience function to transform the orientation matrix to the reduced cell
    from cctbx.uctbx import fast_minimum_reduction
    from scitbx import matrix
    uc = self.unit_cell()
    R = fast_minimum_reduction(uc)
    rinverse = matrix.sqr( R.r_inv() )
    return self.change_basis(rinverse.transpose().inverse().elems)

  def __copy__(self):
    return crystal_orientation(self.reciprocal_matrix(),basis_type.reciprocal)

  def __getinitargs__(self):
    return (self.reciprocal_matrix(),basis_type.reciprocal)

  def __str__(self):
    return "A-star:%10.6f%10.6f%10.6f%10.6f%10.6f%10.6f%10.6f%10.6f%10.6f\n" \
           "cell:"%self.reciprocal_matrix()+\
       str(self.unit_cell())+"%.0f"%self.unit_cell().volume()

  def __eq__(self,other):
    S = self.reciprocal_matrix()
    O = other.reciprocal_matrix()
    return S[0]==O[0] and S[1]==O[1] and S[2]==O[2] \
       and S[3]==O[3] and S[4]==O[4] and S[5]==O[5] \
       and S[6]==O[6] and S[7]==O[7] and S[8]==O[8]

  # The "U" matrix such that A(reciprocal) = U * B, where B is orthogonalization.transpose()
  def crystal_rotation_matrix(self):
    from scitbx import matrix
    return matrix.sqr(self.reciprocal_matrix()) \
         * matrix.sqr(self.unit_cell().orthogonalization_matrix()).transpose()

  def get_U_as_sqr(self):
    U = self.crystal_rotation_matrix()
    assert U.is_r3_rotation_matrix()
    return U

  def set_new_crystal_rotation_matrix(self,mat3):
    from scitbx import matrix
    return crystal_orientation( mat3 \
         * matrix.sqr(self.unit_cell().fractionalization_matrix()).transpose(),\
         basis_type.reciprocal)

  def show(self,legend=None,basis=basis_type.direct):
    from scitbx import matrix
    uc = self.unit_cell()
    U  = self.crystal_rotation_matrix()
    A  = self.direct_matrix()
    B = matrix.sqr(self.unit_cell().fractionalization_matrix()).transpose()
    if legend is not None: print ("%s:"%legend)
    print ("""    Unit cell:  %9.4f,%9.4f,%9.4f,%7.2f,%7.2f,%7.2f"""%(uc.parameters()))
    print ("""    U matrix:   %9.4f,%9.4f,%9.4f,
                %9.4f,%9.4f,%9.4f,
                %9.4f,%9.4f,%9.4f"""%(U.elems)
    )
    print ("""    B matrix:   %9.4f,%9.4f,%9.4f,
                %9.4f,%9.4f,%9.4f,
                %9.4f,%9.4f,%9.4f"""%(B.elems)
    )
    print ("""    A recipr:   %9.4f,%9.4f,%9.4f,
                %9.4f,%9.4f,%9.4f,
                %9.4f,%9.4f,%9.4f"""%(self.reciprocal_matrix())
    )
    print ("""    A direct:   %9.4f,%9.4f,%9.4f,
                %9.4f,%9.4f,%9.4f,
                %9.4f,%9.4f,%9.4f"""%(A)
    )
