diff options
| author | Thomas White <taw@physics.org> | 2016-11-08 16:20:58 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2018-02-27 11:02:02 +0100 |
| commit | d813960912ddc76d5cff0501b4f7783c3eeca95d (patch) | |
| tree | 4dc11e2ecd789d34a451abc81d799508118a6b86 /src | |
| parent | cc64a9ae6c4ca7518ba904d6cdf38b3d8dccbbf7 (diff) | |
Separate partiality calculation from prediction
Diffstat (limited to 'src')
| -rw-r--r-- | src/partial_sim.c | 3 | ||||
| -rw-r--r-- | src/partialator.c | 3 | ||||
| -rw-r--r-- | src/post-refinement.c | 9 |
3 files changed, 10 insertions, 5 deletions
diff --git a/src/partial_sim.c b/src/partial_sim.c index 2f0a0277..4a348742 100644 --- a/src/partial_sim.c +++ b/src/partial_sim.c @@ -384,8 +384,9 @@ static void run_job(void *vwargs, int cookie) snprintf(wargs->image.filename, 255, "dummy.h5"); } - reflections = find_intersections(&wargs->image, cr, PMODEL_SCSPHERE); + reflections = predict_to_res(cr, largest_q(&wargs->image)); crystal_set_reflections(cr, reflections); + calculate_partialities(cr, PMODEL_SCSPHERE); for ( i=0; i<NBINS; i++ ) { wargs->n_ref[i] = 0; diff --git a/src/partialator.c b/src/partialator.c index aded835d..428b0d68 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -1135,7 +1135,8 @@ int main(int argc, char *argv[]) crystal_set_image(cryst, &images[i]); /* Now it's safe to do the following */ - update_partialities(cryst, pmodel); + update_predictions(cryst); + calculate_partialities(cryst, pmodel); } } diff --git a/src/post-refinement.c b/src/post-refinement.c index 487ce872..bf30d299 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -606,7 +606,8 @@ static void write_residual_graph(Crystal *cr, const RefList *full) cell_set_reciprocal(cell, asx, asy, asz, bsx, bsy, bsz, csx, csy, csz); - update_partialities(cr, PMODEL_SCSPHERE); + update_predictions(cr); + calculate_partialities(cr, PMODEL_SCSPHERE); res = residual(cr, full, 0, &n, NULL); fprintf(fh, "%i %e %e %i\n", i, asx, res, n); } @@ -614,7 +615,8 @@ static void write_residual_graph(Crystal *cr, const RefList *full) cell_set_reciprocal(cell, orig_asx, asy, asz, bsx, bsy, bsz, csx, csy, csz); - update_partialities(cr, PMODEL_SCSPHERE); + update_predictions(cr); + calculate_partialities(cr, PMODEL_SCSPHERE); fclose(fh); } @@ -648,7 +650,8 @@ static void do_pr_refine(Crystal *cr, const RefList *full, pr_iterate(cr, full, pmodel, NULL, verbose); - update_partialities(cr, pmodel); + update_predictions(cr); + calculate_partialities(cr, pmodel); dev = residual(cr, full, 0, 0, NULL); if ( fabs(dev - old_dev) < dev*0.0001 ) done = 1; |