cif_restraint_struct Struct Reference

#include <redchi.h>

Detailed Description

restraint data for the second column/data relation in cif_dict_struct

Data Fields

gint type
 type of restraint (enum from cif_lib.h)
gint function
 if mod, what are we doing? (change, add, del)
gchar * name
 name of this restraint (if applicable)
gchar * comp_id [4]
 list of component/atom IDs involved
gint comp_num [4]
 which component number each atom comes from
gchar * symbol
 new symbol after applying a mod
gchar * energy
 new energy
gdouble charge
 new charge
gint ivalue
 integer parameter associated with the restraint (e.g. periodicity)
gdouble value
 value/target of the restraint
gdouble esd
 esd of the value/target

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