model_restraint_struct Struct Reference

#include <redchi.h>

Detailed Description

hash data in model_struct - list of restraints applied for refinement

Data Fields

GRelation * restraints
GRelation * atoms
GPtrArray * hydrogens
 hydrogen information (for idealization - see hydrogen_struct)
gint group
 group enumeration: polymer/peptide/pyranose/DNA/RNA
gboolean is_selection
 is the hash a selection, or a list of residue_table_ids?
GPtrArray * selarray
 pointer of strings to selection
gfloat weight
 weight for selarray
gchar * cif_dict_id
 name of CIF dictionary this element uses
gpointer cif_dict
 pointer to cif_dict_struct
gchar * mmdb_id
 used to look up the PDB atoms again if modifying something
gpointer prev
 pointer to prev link in the chain
gpointer next
 pointer to next link in the chain

Field Documentation

relation of restraint enumerations (types, from cif_lib.h) and restraint_struct data

relation of atom ids from the CIF dictionary and the atom index from the PDB file

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

Generated on Fri Aug 29 17:24:13 2008 for redchi by  doxygen 1.5.6