options_struct Struct Reference

#include <redchi.h>

Detailed Description

redchi program options

Data Fields

gint debug_level
 debugging level of the program
GTimer * timer
GSList * libpath
 linked list of library paths to search
GSList * libfiles
 linked list of CIF files to read in
gchar * mtzfiles
 MTZ files to read in.
gchar * pdbfiles
 PDB files to read in.
GHashTable * dict_comp
 component dictionary
GHashTable * dict_link
 links between components dictionary
GHashTable * dict_mod
 modifications dictionary
GRelation * dict_link_links
 relation of hashes between groups/components and the link between them
GPtrArray * chainlinks
 pointer of group links for finding chains
gboolean in_refinement
guint refinement_type
 type of refinement being carried out
gboolean add_h
gboolean include_geom
 include geometry terms in refinement?
gboolean include_xray
 include xray terms in refinement?
gboolean refine_phipsi
 refines phi/psi angles
gboolean skip_bulksolvent
 skips bulk solvent calculation
gboolean write_maps
 outputs map file in addition to MTZ
gfloat weight_xyz_b
gfloat weight_xray
 xray weight
gfloat weight_xray_df_xyz
 xray xyz gradient weight
gfloat weight_xray_df_occ
 xray occ gradient weight
gfloat weight_xray_df_iso
 xray isotropic B gradient weight
gfloat weight_xray_df_aniso
 xray anisotropic B gradient weight
gfloat internal_weight_xray
 internal xray weight
gfloat weight_angle
 angle weight
gfloat weight_bond
 bond weight
gfloat weight_chiral
 chiral weight
gfloat weight_torsion
 torsion weight
gfloat weight_plane
 plane weight
gfloat weight_bsim
 bsim weight
gfloat weight_anisobsphere
 aniso B sphericity weight
gint siman_tries
 simulated annealing parameters

Field Documentation

program settings if in refinement

boolean switches turns on the addition of hydrogen atoms

refinement settings xyz to B gradient weight

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