cctbx.uctbx package

Subpackages

• cctbx.uctbx.determine_unit_cell package
  • Module contents

Submodules

• cctbx.uctbx.gruber_1973 module
  • entier()
  • fast_minimum_reduction
    • fast_minimum_reduction.as_gruber_matrix()
    • fast_minimum_reduction.as_niggli_matrix()
    • fast_minimum_reduction.as_sym_mat3()
    • fast_minimum_reduction.as_unit_cell()
    • fast_minimum_reduction.b2_action()
    • fast_minimum_reduction.b3_action()
    • fast_minimum_reduction.b4_action()
    • fast_minimum_reduction.b5_action()
    • fast_minimum_reduction.cb_update()
    • fast_minimum_reduction.def_gt_0()
    • fast_minimum_reduction.def_test()
    • fast_minimum_reduction.iteration_limit()
    • fast_minimum_reduction.n1_action()
    • fast_minimum_reduction.n2_action()
    • fast_minimum_reduction.n3_false_action()
    • fast_minimum_reduction.n3_true_action()
    • fast_minimum_reduction.n_iterations()
    • fast_minimum_reduction.r_inv()
    • fast_minimum_reduction.significant_change_test()
    • fast_minimum_reduction.step()
    • fast_minimum_reduction.type()
  • minimum_reduction
    • minimum_reduction.n3_false_action()
  • reduction
    • reduction.b2_action()
    • reduction.b3_action()
    • reduction.b4_action()
    • reduction.b5_action()
    • reduction.step()
• cctbx.uctbx.gruber_1973_table_1 module
  • get_mk2_sets()
  • get_type_conditions()
  • type_conditions
• cctbx.uctbx.krivy_gruber_1976 module
  • minimum_reduction
    • minimum_reduction.a4_action()
  • reduction
    • reduction.a1_action()
    • reduction.a2_action()
    • reduction.a3_action()
    • reduction.a4_action()
    • reduction.a5_action()
    • reduction.a6_action()
    • reduction.a7_action()
    • reduction.a8_action()
    • reduction.step()
• cctbx.uctbx.reduction_base module
  • gruber_parameterization
    • gruber_parameterization.as_gruber_matrix()
    • gruber_parameterization.as_niggli_matrix()
    • gruber_parameterization.as_sym_mat3()
    • gruber_parameterization.as_unit_cell()
    • gruber_parameterization.def_gt_0()
    • gruber_parameterization.def_test()
    • gruber_parameterization.eps_eq()
    • gruber_parameterization.eps_gt()
    • gruber_parameterization.eps_lt()
    • gruber_parameterization.is_buerger_cell()
    • gruber_parameterization.is_niggli_cell()
    • gruber_parameterization.meets_main_conditions()
    • gruber_parameterization.meets_primary_conditions()
    • gruber_parameterization.type()
  • iteration_limit_exceeded
  • minimum_reduction_mixin
    • minimum_reduction_mixin.eps_eq()
    • minimum_reduction_mixin.significant_change_test()
  • reduction_base
    • reduction_base.cb_update()
    • reduction_base.change_of_basis_op()
    • reduction_base.iteration_limit()
    • reduction_base.n1_action()
    • reduction_base.n2_action()
    • reduction_base.n3_false_action()
    • reduction_base.n3_true_action()
    • reduction_base.n_iterations()
    • reduction_base.r_inv()

The unit cell

class cctbx.uctbx.unit_cell(parameters=None, metrical_matrix=None, orthogonalization_matrix=None)

Class for the handling of unit cell information.

All angles are in degrees.

The PDB convention for orthogonalization and fractionalization of coordinates is used:

Crystallographic Basis: D = {a,b,c}

Cartesian Basis: C = {i,j,k}

i parallel to a

j is in (a,b) plane

k = i x j

Parameters:

• parameters – A list, tuple or string of unit cell parameters.

• metrical_matrix – Metrical matrix. See also metrical_matrix().

• orthogonalization_matrix – Orthogonalization matrix. See also orthogonalization_matrix().

Returns:

None

Return type:

None