diff options
Diffstat (limited to 'src/post-refinement.c')
| -rw-r--r-- | src/post-refinement.c | 30 |
1 files changed, 19 insertions, 11 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c index f98d56fd..dde81716 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -60,6 +60,7 @@ struct rf_priv const RefList *full; int serial; int scaleflags; + PartialityModel pmodel; Crystal *cr_tgt; /**< Crystal to use for testing modifications */ struct image image_tgt; /**< Image structure to go with cr_tgt */ @@ -194,7 +195,7 @@ static double calc_residual(struct rf_priv *pv, struct rf_alteration alter, } update_predictions(pv->cr_tgt); - calculate_partialities(pv->cr_tgt, PMODEL_XSPHERE); + calculate_partialities(pv->cr_tgt, pv->pmodel); return residual(pv->cr_tgt, pv->full, free, NULL, NULL); @@ -264,7 +265,8 @@ static void reindex_cell(UnitCell *cell, SymOpList *amb, int idx) static void try_reindex(Crystal *crin, const RefList *full, - SymOpList *sym, SymOpList *amb, int scaleflags) + SymOpList *sym, SymOpList *amb, int scaleflags, + PartialityModel pmodel) { RefList *list; Crystal *cr; @@ -293,7 +295,7 @@ static void try_reindex(Crystal *crin, const RefList *full, crystal_set_reflections(cr, list); update_predictions(cr); - calculate_partialities(cr, PMODEL_XSPHERE); + calculate_partialities(cr, pmodel); if ( scale_one_crystal(cr, full, scaleflags) ) return; residual_flipped = residual(cr, full, 0, NULL, NULL); @@ -442,7 +444,8 @@ void write_specgraph(Crystal *crystal, const RefList *full, static void write_angle_grid(Crystal *cr, const RefList *full, - signed int cycle, int serial, int scaleflags) + signed int cycle, int serial, int scaleflags, + PartialityModel pmodel) { FILE *fh; char fn[64]; @@ -456,6 +459,7 @@ static void write_angle_grid(Crystal *cr, const RefList *full, priv.full = full; priv.serial = serial; priv.scaleflags = scaleflags; + priv.pmodel = pmodel; priv.cr_tgt = crystal_copy(cr); priv.image_tgt = *crystal_get_image(cr); spectrum = spectrum_new(); @@ -506,7 +510,8 @@ static void write_angle_grid(Crystal *cr, const RefList *full, static void write_radius_grid(Crystal *cr, const RefList *full, - signed int cycle, int serial, int scaleflags) + signed int cycle, int serial, int scaleflags, + PartialityModel pmodel) { FILE *fh; char fn[64]; @@ -520,6 +525,7 @@ static void write_radius_grid(Crystal *cr, const RefList *full, priv.full = full; priv.serial = serial; priv.scaleflags = scaleflags; + priv.pmodel = pmodel; priv.cr_tgt = crystal_copy(cr); priv.image_tgt = *crystal_get_image(cr); spectrum = spectrum_new(); @@ -570,10 +576,11 @@ static void write_radius_grid(Crystal *cr, const RefList *full, void write_gridscan(Crystal *cr, const RefList *full, - signed int cycle, int serial, int scaleflags) + signed int cycle, int serial, int scaleflags, + PartialityModel pmodel) { - write_angle_grid(cr, full, cycle, serial, scaleflags); - write_radius_grid(cr, full, cycle, serial, scaleflags); + write_angle_grid(cr, full, cycle, serial, scaleflags, pmodel); + write_radius_grid(cr, full, cycle, serial, scaleflags, pmodel); } @@ -653,7 +660,7 @@ static void do_pr_refine(Crystal *cr, const RefList *full, UnitCell *cell; Spectrum *spectrum; - try_reindex(cr, full, sym, amb, scaleflags); + try_reindex(cr, full, sym, amb, scaleflags, pmodel); zero_alter(&alter); @@ -661,6 +668,7 @@ static void do_pr_refine(Crystal *cr, const RefList *full, priv.full = full; priv.serial = serial; priv.scaleflags = scaleflags; + priv.pmodel = pmodel; priv.cr_tgt = crystal_copy(cr); priv.image_tgt = *crystal_get_image(cr); spectrum = spectrum_new(); @@ -713,10 +721,10 @@ static void do_pr_refine(Crystal *cr, const RefList *full, /* Apply the final shifts */ apply_parameters(cr, cr, alter); update_predictions(cr); - calculate_partialities(cr, PMODEL_XSPHERE); + calculate_partialities(cr, pmodel); if ( write_logs ) { - write_gridscan(cr, full, cycle, serial, scaleflags); + write_gridscan(cr, full, cycle, serial, scaleflags, pmodel); write_specgraph(cr, full, cycle, serial); write_test_logs(cr, full, cycle, serial); } |