#include <redchi.h>
Data Fields | |
| gint | debug_level |
| debugging level of the program | |
| GTimer * | timer |
| 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 | |
| gboolean options_struct::in_refinement |
program settings if in refinement
| gboolean options_struct::add_h |
boolean switches turns on the addition of hydrogen atoms
| gfloat options_struct::weight_xyz_b |
refinement settings xyz to B gradient weight
1.5.6