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RefList * | predict_to_res () |
void | update_predictions () |
void | calculate_partialities () |
void | polarisation_correction () |
double | sphere_fraction () |
double | gaussian_fraction () |
double | r_gradient () |
double | x_gradient () |
double | y_gradient () |
void
update_predictions (Crystal *cryst
);
Updates the predicted reflections (positions and excitation errors, but not
the actual partialities) of cryst
's reflections according to
the current state of the crystal (e.g. its unit cell parameters).
If you need to update the partialities as well, call calculate_partialities()
afterwards.
void calculate_partialities (Crystal *cryst
,PartialityModel pmodel
);
Calculates the partialities for the reflections in cryst
, given the current
crystal and image parameters. The crystal's image and reflection lists
must be set. The specified PartialityModel
will be used.
You must not have changed the crystal or image parameters since you last
called predict_to_res()
or update_predictions()
, because this function
relies on the limiting wavelength values calculated by those functions.
void polarisation_correction (RefList *list
,UnitCell *cell
,struct image *image
);
A PartialityModel
describes a geometrical model which can be used to
calculate spot partialities and Lorentz correction factors.