diff options
Diffstat (limited to 'libcrystfel/src/reflist.c')
| -rw-r--r-- | libcrystfel/src/reflist.c | 37 |
1 files changed, 33 insertions, 4 deletions
diff --git a/libcrystfel/src/reflist.c b/libcrystfel/src/reflist.c index 69fb29be..a35aa575 100644 --- a/libcrystfel/src/reflist.c +++ b/libcrystfel/src/reflist.c @@ -67,7 +67,8 @@ struct _refldata { signed int ls; /* Partiality and related geometrical stuff */ - double kpred; /* Wavenumber of middle of reflection */ + double khalf; /* Wavenumber of middle of reflection */ + double kpred; /* Wavenumber for prediction */ double exerr; /* Excitation error */ double p; /* Partiality */ double L; /* Lorentz factor */ @@ -422,12 +423,27 @@ double get_intensity(const Reflection *refl) /** - * get_kpred: + * get_khalf * @refl: A %Reflection * * Returns: the wavenumber at the centre of the reflection * **/ +double get_khalf(const Reflection *refl) +{ + return refl->data.khalf; +} + + + + +/** + * get_kpred: + * @refl: A %Reflection + * + * Returns: the wavenumber which should be used for prediction of this reflection + * + **/ double get_kpred(const Reflection *refl) { return refl->data.kpred; @@ -618,14 +634,27 @@ void set_panel(Reflection *refl, struct panel *p) refl->data.panel = p; } +/** + * set_khalf: + * @refl: A %Reflection + * @khalf: The wavenumber at which the reflection should be predicted + * + * Sets the wavenumber at the centre of the reflection. + **/ +void set_khalf(Reflection *refl, double khalf) +{ + refl->data.khalf = khalf; +} + + /** * set_kpred: * @refl: A %Reflection * @kpred: The wavenumber at which the reflection should be predicted * - * Sets the wavenumber at the centre of the reflection. Used by - * predict_to_res() and update_predictions() + * Sets the wavenumber at which the reflection should be predicted. + * Used by predict_to_res() and update_predictions() **/ void set_kpred(Reflection *refl, double kpred) { |