diff options
Diffstat (limited to 'libcrystfel/src')
| -rw-r--r-- | libcrystfel/src/indexers/asdf.c | 30 |
1 files changed, 20 insertions, 10 deletions
diff --git a/libcrystfel/src/indexers/asdf.c b/libcrystfel/src/indexers/asdf.c index 919e570f..6cfd741a 100644 --- a/libcrystfel/src/indexers/asdf.c +++ b/libcrystfel/src/indexers/asdf.c @@ -115,7 +115,6 @@ struct asdf_cell { gsl_vector *reciprocal[3]; int n; // number of fitting reflections - double volume; int N_refls; // total number of reflections int *reflections; // reflections[i] = 1 if reflections fits @@ -213,8 +212,6 @@ static int asdf_cell_memcpy(struct asdf_cell *dest, struct asdf_cell *src) gsl_vector_memcpy(dest->reciprocal[i], src->reciprocal[i]); } - dest->volume = src->volume; - int n = src->N_refls; dest->n = src->n; @@ -289,6 +286,25 @@ static int calc_reciprocal(gsl_vector **direct, gsl_vector **reciprocal) } +static int asdf_right_handed(struct asdf_cell *cl) +{ + double volume; + gsl_vector *vc = gsl_vector_alloc(3); + cross_product(cl->axes[0], cl->axes[1], &vc); + gsl_blas_ddot(vc, cl->axes[2], &volume); + gsl_vector_free(vc); + return volume > 0.0; +} + + +static void force_right_handed(struct asdf_cell *cl) +{ + if ( !asdf_right_handed(cl) ) { + gsl_vector_scale(cl->axes[2], -1); + } +} + + static int compare_doubles(const void *a, const void *b) { const double *da = (const double *) a; @@ -694,12 +710,7 @@ static int reduce_asdf_cell(struct asdf_cell *cl) if (n > 30) changed = 0; } - cross_product(cl->axes[0], cl->axes[1], &vc); - gsl_blas_ddot(vc, cl->axes[2], &cl->volume); - if ( cl->volume < 0 ) { - gsl_vector_scale(cl->axes[2], -1); - cl->volume *= -1; - } + force_right_handed(cl); gsl_vector_free(va); gsl_vector_free(vb); @@ -760,7 +771,6 @@ static int create_cell(struct tvector tvec1, struct tvector tvec2, gsl_vector_memcpy(c->axes[1], tvec2.t); gsl_vector_memcpy(c->axes[2], tvec3.t); - c->volume = volume; check_refl_fitting_cell(c, reflections, N_reflections, IndexFit); if ( c->n < 6 ) return 0; |