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_mxpair_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_dictpair_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_dictpair_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.


Detailed Description

Crystal symmetry: unit cell + space group.

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.


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