Functions
crystal_new ()
Crystal *
crystal_new (void
);
Create a new Crystal
.
Returns
the new unit cell, or NULL on failure.
crystal_copy ()
Crystal *
crystal_copy (const Crystal *cryst
);
Creates a new Crystal
which is a copy of cryst
. The copy is a "shallow
copy", which means that copies are NOT made of the data structures which
cryst
contains references to, for example its RefList
.
Returns
a (shallow) copy of cryst
, or NULL on failure.
crystal_free ()
void
crystal_free (Crystal *cryst
);
Frees a Crystal
, and all internal resources concerning that crystal.
crystal_get_cell_const ()
const UnitCell *
crystal_get_cell_const (const Crystal *cryst
);
crystal_get_image ()
struct image *
crystal_get_image (Crystal *cryst
);
crystal_get_mosaicity ()
double
crystal_get_mosaicity (Crystal *cryst
);
crystal_get_num_saturated_reflections ()
long long int
crystal_get_num_saturated_reflections (Crystal *cryst
);
crystal_get_osf ()
double
crystal_get_osf (Crystal *cryst
);
crystal_get_Bfac ()
double
crystal_get_Bfac (Crystal *cryst
);
crystal_get_profile_radius ()
double
crystal_get_profile_radius (const Crystal *cryst
);
crystal_get_reflections ()
RefList *
crystal_get_reflections (Crystal *cryst
);
crystal_get_resolution_limit ()
double
crystal_get_resolution_limit (Crystal *cryst
);
crystal_get_user_flag ()
int
crystal_get_user_flag (Crystal *cryst
);
crystal_get_num_implausible_reflections ()
long long int
crystal_get_num_implausible_reflections
(Crystal *cryst
);
crystal_get_notes ()
const char *
crystal_get_notes (Crystal *cryst
);
crystal_get_det_shift ()
void
crystal_get_det_shift (Crystal *cryst
,
double *shift_x
,
double *shift_y
);
crystal_set_cell ()
void
crystal_set_cell (Crystal *cryst
,
UnitCell *cell
);
crystal_set_image ()
void
crystal_set_image (Crystal *cryst
,
struct image *image
);
crystal_set_mosaicity ()
void
crystal_set_mosaicity (Crystal *cryst
,
double m
);
crystal_set_num_saturated_reflections ()
void
crystal_set_num_saturated_reflections (Crystal *cryst
,
long long int n
);
crystal_set_osf ()
void
crystal_set_osf (Crystal *cryst
,
double osf
);
crystal_set_Bfac ()
void
crystal_set_Bfac (Crystal *cryst
,
double B
);
crystal_set_profile_radius ()
void
crystal_set_profile_radius (Crystal *cryst
,
double r
);
crystal_set_reflections ()
void
crystal_set_reflections (Crystal *cryst
,
RefList *reflist
);
crystal_set_resolution_limit ()
void
crystal_set_resolution_limit (Crystal *cryst
,
double res
);
crystal_set_user_flag ()
void
crystal_set_user_flag (Crystal *cryst
,
int flag
);
crystal_set_num_implausible_reflections ()
void
crystal_set_num_implausible_reflections
(Crystal *cryst
,
long long int n
);
crystal_set_notes ()
void
crystal_set_notes (Crystal *cryst
,
const char *notes
);
crystal_add_notes ()
void
crystal_add_notes (Crystal *cryst
,
const char *notes_add
);
crystal_set_det_shift ()
void
crystal_set_det_shift (Crystal *cryst
,
double shift_x
,
double shift_y
);