Class Crystal¶

Defined in File crystal.hpp

Class Documentation¶

class Crystal¶

Public Functions

Crystal() = default¶

Crystal(Vector3d a, Vector3d b, Vector3d c, gemmi::SpaceGroup space_group)¶

Crystal(json crystal_data)¶

Crystal(Matrix3d A, gemmi::SpaceGroup space_group)¶

const gemmi::UnitCell &get_unit_cell() const¶

const gemmi::SpaceGroup &get_space_group() const¶

Matrix3d get_A_matrix() const¶

Matrix3d get_U_matrix() const¶

Matrix3d get_B_matrix() const¶

void niggli_reduce()¶

void set_A_matrix(Matrix3d A)¶

json to_json() const¶

Protected Functions

void init_from_abc(Vector3d a, Vector3d b, Vector3d c)¶

Protected Attributes

gemmi::SpaceGroup space_group_¶

gemmi::UnitCell unit_cell_¶

Matrix3d B_¶

Matrix3d A_¶

Matrix3d U_¶