cctbx::sgtbx Namespace Reference

Space Group Toolbox namespace. More...

Classes
class	error_rational_vector
	Special class for rational vector exceptions. More...
class	brick_point
	A "point" of a brick. More...
class	brick
	Parallelepiped that contains an asymmetric unit. More...
class	change_of_basis_op
	Change-of-basis (transformation) operator. More...
class	find_affine
	Find affine normalizers of triclinic and monoclinic space groups. More...
class	parse_string
	Class for communicating string parsing errors. More...
class	phase_info
	Handling of phase restrictions and optional evaluation of conditions for systematically absent reflections. More...
class	rot_mx
	3x3 rotation matrix. More...
class	rot_mx_info
	Class for grouping information about rotation matrices. More...
class	rt_mx
	Rotation-Translation matrix. More...
struct	rt_mx_from_string
	Parser for xyz expressions. More...
class	translation_part_info
	Analysis of the translation part of a rotation-translation matrix. More...
class	search_symmetry_flags
	Grouping of flags determining the symmetry of search spaces. More...
class	search_symmetry
	Parameterization of search symmetries. More...
struct	ss_vec_mod
	Entry in list of structure seminvariant vectors and moduli. More...
class	structure_seminvariants
	Structure-seminvariant vector and moduli. More...
class	site_constraints
	Handling of site symmetry coordinate constraints. More...
class	rt_point_group
class	site_symmetry_ops
	Base class for site_symmetry, holding the essential results. More...
class	site_symmetry
	Numerically robust algorithm for the determination of site-symmetries. More...
class	site_symmetry_table
class	error_non_crystallographic_rotation_matrix_encountered
	Specific exception to indicate failure of group multiplication. More...
class	space_group
	Space group operations. More...
class	space_group_type
	Computation and use of change-of-basis matrix to reference setting. More...
class	sym_equiv_sites
	Container for symmetrically equivalent coordinates. More...
class	min_sym_equiv_distance_info
	Algorithm for finding the shortest distance between two sites under application of space group symmetry. More...
class	space_group_symbols
	class for the handling of space group symbols of various types. More...
class	space_group_symbol_iterator
	Iterator for the 530 tabulated space group representations. More...
class	tr_group
class	tr_vec
	Translation vector. More...
struct	tr_vec_12
	Constructor for initialization of constants. More...
Namespaces
namespace	lattice_symmetry
	Determination of lattice symmetry (Bravais type).
namespace	reference_settings
	Tables for the "reference settings" of the 230 crystallographic space groups.
namespace	tensor_rank_2
	Symmetry constraints for tensors of rank 2.
namespace	wyckoff
	Wyckoff tables.
Functions
void	sanity_check ()
	Checks default rotation and translation denominators for consistency.
template<typename NumType>
miller::index< NumType >	operator* (miller::index< NumType > const &h, rot_mx const &r)
template<typename NumType>
NumType	operator* (miller::index< NumType > const &h, tr_vec const &t)
int	ht_mod_1 (miller::index<> const &h, tr_vec const &t)
uc_mat3	two_fold_operator_from_axis_direction (uc_vec3 const &ev_cart)
uc_mat3	n_fold_operator_from_axis_direction (uc_vec3 const &ev_cart, int n, int sense=1)
void	throw_unsuitable_rot_mx (const char *file, long line)
template<typename FloatType>
scitbx::vec3< FloatType >	operator* (rot_mx const &lhs, scitbx::vec3< FloatType > const &rhs)
	Multiplication of rot_mx with a vector of floating-point values.
template<typename FloatType>
scitbx::vec3< FloatType >	operator* (scitbx::vec3< FloatType > const &lhs, rot_mx const &rhs)
	Multiplication of rot_mx with a vector of floating-point values.
template<typename IntType>
IntType	norm_denominator (IntType numerator, IntType denominator)
template<class FloatType>
scitbx::sym_mat3< FloatType >	average_tensor (af::const_ref< rt_mx > const &matrices, scitbx::sym_mat3< FloatType > const &tensor, bool reciprocal_space)
	Symmetry-averaged tensor.
template<typename IntType>
void	smith_normal_form (scitbx::mat_ref< IntType > &m, scitbx::mat_ref< IntType > const &p, scitbx::mat_ref< IntType > const &q)
void	throw_unsuitable_tr_vec (const char *file, long line)
Variables
const int	sg_t_den = 12
	Default space_group translation vector denominator.
const int	cb_r_den = 12
	Default change_of_basis rotation matrix denominator.
const int	cb_t_den = 144
	Default change_of_basis translation vector denominator.

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Detailed Description

Space Group Toolbox namespace.

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Function Documentation

scitbx::sym_mat3<FloatType> cctbx::sgtbx::average_tensor	(	af::const_ref< rt_mx > const &	matrices,
		scitbx::sym_mat3< FloatType > const &	tensor,
		bool	reciprocal_space
	)			[inline]

Symmetry-averaged tensor.

reciprocal_space = false: sum[tensor.tensor_transpose_transform(r)] / matrices.size()

reciprocal_space = true: sum[tensor.tensor_transform(r)] / matrices.size()

over all rotation parts r of matrices.

See also: Giacovazzo, Fundamentals of Crystallography 1992, p. 189.

Not available in Python.

References rot_mx::as_floating_point(), rt_mx::r(), sym_mat3::tensor_transform(), and sym_mat3::tensor_transpose_transform().

Referenced by space_group::average_metrical_matrix(), space_group::average_u_star(), and site_symmetry_ops::average_u_star().

scitbx::vec3<FloatType> cctbx::sgtbx::operator*	(	scitbx::vec3< FloatType > const &	lhs,
		rot_mx const &	rhs
	)			[inline]

Multiplication of rot_mx with a vector of floating-point values.

Python: __rmul__

References rot_mx::den(), and rot_mx::num().

scitbx::vec3<FloatType> cctbx::sgtbx::operator*	(	rot_mx const &	lhs,
		scitbx::vec3< FloatType > const &	rhs
	)			[inline]

Multiplication of rot_mx with a vector of floating-point values.

Python: __mul__

References rot_mx::den(), and rot_mx::num().