hydrogen_struct Struct Reference
#include <redchi.h>
Detailed Description
contains information to idealize hydrogens between refinement cycles
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Data Fields |
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gchar * | name |
| | name of the hydrogen
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gchar * | batom |
| | bonded atom
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gdouble | bond |
| | bond length x3-H
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gint | bsymop |
| | bonded atom symop
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gint | nangle |
| | number of idealization angle atoms available
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gchar * | atom [3] |
| | atoms to be used for idealization
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gint | symop [3] |
| | symmetry operator to apply to bonded atoms
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gpointer | res [3] |
| | pointer to model_restraints the atoms originate
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gdouble | angle [3] |
| | angles used for idealization
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gdouble | d [3] |
| | bond distances from angle atoms to bonded atom
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gdouble | torsion |
| | torsion angle x1-x2-x3-H
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gboolean | loaded |
| | has the hydrogen been added to the coordinates?
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gboolean | idealized |
| | has the hydrogen position been calculated?
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The documentation for this struct was generated from the following file:
