cctbx::crystal Namespace Reference

Crystal symmetry: unit cell + space group. More...

Classes
class	asu_clusters
	Determination of clusters of points with interactions defined by pair_asu_table. More...
class	incremental_pairs
class	adp_iso_local_sphere_restraints_energies
class	pair_asu_table
	Managed table of pair interactions based on direct_space_asu::asu_mappings. More...
class	site_cluster_analysis
class	symmetry
	Grouping of unit cell and space group. More...
Namespaces
namespace	close_packing
	Sampling of search spaces based on close sphere packings.
namespace	coordination_sequences
	Coordination sequence algorithms.
namespace	direct_space_asu
	Direct-space asymmetric units.
namespace	neighbors
	Next neighbor algorithms.
Typedefs
typedef sgtbx::rt_mx	pair_sym_op
	Symmetry operation characterizing one pair interaction.
typedef std::vector< sgtbx::rt_mx >	pair_sym_ops
	Group of symmetry operations for a given i_seq and j_seq.
typedef std::map< unsigned, pair_sym_ops >	pair_sym_dict
	Dictionary of pair interactions for a given i_seq.
typedef af::shared< pair_sym_dict >	pair_sym_table
	Table of pair interactions indexed by i_seq.
typedef std::set< unsigned >	pair_asu_j_sym_group
	Set of j_sym indices of symmetrically equivalent pair interactions.
typedef std::vector < pair_asu_j_sym_group >	pair_asu_j_sym_groups
	Array of sets of symmetrically equivalent pair interactions.
typedef std::map< unsigned, pair_asu_j_sym_groups >	pair_asu_dict
	Dictionary of pair interactions for a given i_seq.
typedef af::shared< pair_asu_dict >	pair_asu_table_table
	Table of pair interactions indexed by i_seq.
Functions
af::shared< double >	get_distances (af::const_ref< pair_sym_dict > const &pair_sym_table, scitbx::mat3< double > const &orthogonalization_matrix, af::const_ref< scitbx::vec3< double > > const &sites_frac)
	Determination of distances of all pair interactions defined by pair_sym_table.
af::shared< double >	get_distances (af::const_ref< pair_sym_dict > const &pair_sym_table, af::const_ref< scitbx::vec3< double > > const &sites_cart)
	Determination of distances of all pair interactions defined by pair_sym_table for exclusively non-crystallographic interactions.

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Detailed Description

Crystal symmetry: unit cell + space group.

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Function Documentation

af::shared<double> cctbx::crystal::get_distances	(	af::const_ref< pair_sym_dict > const &	pair_sym_table,
		af::const_ref< scitbx::vec3< double > > const &	sites_cart
	)			[inline]

Determination of distances of all pair interactions defined by pair_sym_table for exclusively non-crystallographic interactions.

All symmetry operations must be the identity. An exception is thrown otherwise.

References CCTBX_ASSERT.