diff options
| author | Thomas White <taw@physics.org> | 2017-02-17 15:52:50 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2018-02-27 17:12:41 +0100 |
| commit | 10760e1c4ea851b00173d0105a8aa8b22461a52f (patch) | |
| tree | 3f25decee582600811254f8e719a1ad42ca1abe7 /src/post-refinement.c | |
| parent | d7974392f765b29e0d0f73cf884bb8cdc3087314 (diff) | |
Minimisation fixes
Diffstat (limited to 'src/post-refinement.c')
| -rw-r--r-- | src/post-refinement.c | 10 |
1 files changed, 5 insertions, 5 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c index d1f0be53..ac142ac3 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -177,24 +177,24 @@ static UnitCell *rotate_cell_xy(const UnitCell *cell, double ang1, double ang2) csx = xnew; csy = ynew; csz = znew; /* "a" around y */ - xnew = asx*cos(ang1) + asz*sin(ang2); + xnew = asx*cos(ang2) + asz*sin(ang2); ynew = asy; znew = -asx*sin(ang2) + asz*cos(ang2); asx = xnew; asy = ynew; asz = znew; /* "b" around y */ - xnew = bsx*cos(ang1) + bsz*sin(ang2); + xnew = bsx*cos(ang2) + bsz*sin(ang2); ynew = bsy; znew = -bsx*sin(ang2) + bsz*cos(ang2); bsx = xnew; bsy = ynew; bsz = znew; /* "c" around y */ - xnew = csx*cos(ang1) + csz*sin(ang2); + xnew = csx*cos(ang2) + csz*sin(ang2); ynew = csy; znew = -csx*sin(ang2) + csz*cos(ang2); csx = xnew; csy = ynew; csz = znew; - cell_set_reciprocal(o, asx, asy, asy, bsx, bsy, bsz, csx, csy, csz); + cell_set_reciprocal(o, asx, asy, asz, bsx, bsy, bsz, csx, csy, csz); return o; } @@ -346,7 +346,7 @@ static void do_pr_refine(Crystal *cr, const RefList *full, rad2deg(gsl_vector_get(min->x, 1)), res); } - status = gsl_multimin_test_size(min->size, 1.0e-8); + status = gsl_multimin_test_size(min->size, 1.0e-5); } while ( status == GSL_CONTINUE && n_iter < 100 ); |