hydrogen_struct Struct Reference

#include <redchi.h>

Detailed Description

contains information to idealize hydrogens between refinement cycles

Data Fields

gchar * name
 name of the hydrogen
gchar * batom
 bonded atom
gdouble bond
 bond length x3-H
gint bsymop
 bonded atom symop
gint nangle
 number of idealization angle atoms available
gchar * atom [3]
 atoms to be used for idealization
gint symop [3]
 symmetry operator to apply to bonded atoms
gpointer res [3]
 pointer to model_restraints the atoms originate
gdouble angle [3]
 angles used for idealization
gdouble d [3]
 bond distances from angle atoms to bonded atom
gdouble torsion
 torsion angle x1-x2-x3-H
gboolean loaded
 has the hydrogen been added to the coordinates?
gboolean idealized
 has the hydrogen position been calculated?

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

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