bond_similarity_proxy Struct Reference

#include <bond_similarity.h>

List of all members.

Public Types
typedef af::shared< af::tiny < std::size_t, 2 > >	i_seqs_type
	Support for shared_proxy_select.
Public Member Functions
	bond_similarity_proxy ()
	Default constructor. Some data members are not initialized!
	bond_similarity_proxy (i_seqs_type const &i_seqs_, af::shared< double > const &weights_)
	Constructor.
	bond_similarity_proxy (i_seqs_type const &i_seqs_, af::shared< sgtbx::rt_mx > const &sym_ops_, af::shared< double > const &weights_)
	Constructor.
Public Attributes
af::shared< double >	weights
	Array of weights.
i_seqs_type	i_seqs
	Array of pairs of indices into array of sites.
scitbx::optional_copy < af::shared< sgtbx::rt_mx > >	sym_ops

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Detailed Description

Grouping of indices into array of sites (i_seqs) symmetry operations and weights.

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Member Data Documentation

scitbx::optional_copy<af::shared<sgtbx::rt_mx> > sym_ops

Array of symmetry operations to be applied to i_seqs[1] for i_seqs in i_seqs.

The bond is between sites_frac[i_seqs[0]] and rt_mx_ji * sites_frac[i_seqs[1]].

Referenced by bond_similarity::add_gradients(), and bond_similarity::bond_similarity().

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The documentation for this struct was generated from the following file:

• cctbx/geometry_restraints/bond_similarity.h