model_struct Struct Reference

#include <redchi.h>

Detailed Description

top level model structure data array

NOTE: requires C++ clipper API

Data Fields

gdouble cell [6]
 crystallographic info
gsl_matrix * c_t_f
 matrices to convert cartesian <-> frac coord
gsl_matrix * g_ij
 metric tensors for real and reciprocal lattice bases
gchar * sg
 space group info
GPtrArray * sym_mat
 pointer to GSL matrices
gint bins
 data handling info
gint cvflag
 cross validation flag
gdouble solvent_mean_ueq
 scaling/fit parameters
gboolean checked
 have we read in the data associated with this dataset?
GSList * files
 list of files to read in
clipper::Spacegroup clipsg
clipper::Cell clipcell
clipper::Resolution clipres
clipper::Resolution_ordinal clipresord
 resolution ordinal
clipper::HKL_info cliphkls
GPtrArray * hkls
 HKL data (see hkl_struct).
GHashTable * model_restraints
 model restraint library (see model_restraint_struct)
GSList * refine_params
 refine settings (see refine_struct)
GSList * constraint_params
 constraint settings (see constraint_struct)
GHashTable * selections
 selections (hash of strings)
struct model_structnext
 pointer to next model structure (as of yet unused)

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