diff options
Diffstat (limited to 'libcrystfel')
-rw-r--r-- | libcrystfel/src/cell.c | 43 | ||||
-rw-r--r-- | libcrystfel/src/cell.h | 1 | ||||
-rw-r--r-- | libcrystfel/src/taketwo.c | 2 |
3 files changed, 1 insertions, 45 deletions
diff --git a/libcrystfel/src/cell.c b/libcrystfel/src/cell.c index 5e00ac9c..9ae77a6d 100644 --- a/libcrystfel/src/cell.c +++ b/libcrystfel/src/cell.c @@ -659,49 +659,6 @@ UnitCell *cell_transform_gsl_direct(UnitCell *in, gsl_matrix *m) } -UnitCell *cell_transform_gsl_reciprocal(UnitCell *in, gsl_matrix *m) -{ - gsl_matrix *c; - double asx, asy, asz; - double bsx, bsy, bsz; - double csx, csy, csz; - gsl_matrix *res; - UnitCell *out; - - cell_get_reciprocal(in, &asx, &asy, &asz, &bsx, &bsy, - &bsz, &csx, &csy, &csz); - - c = gsl_matrix_alloc(3, 3); - gsl_matrix_set(c, 0, 0, asx); - gsl_matrix_set(c, 1, 0, asy); - gsl_matrix_set(c, 2, 0, asz); - gsl_matrix_set(c, 0, 1, bsx); - gsl_matrix_set(c, 1, 1, bsy); - gsl_matrix_set(c, 2, 1, bsz); - gsl_matrix_set(c, 0, 2, csx); - gsl_matrix_set(c, 1, 2, csy); - gsl_matrix_set(c, 2, 2, csz); - - res = gsl_matrix_calloc(3, 3); - gsl_blas_dgemm(CblasNoTrans, CblasNoTrans, 1.0, c, m, 0.0, res); - - out = cell_new_from_cell(in); - cell_set_reciprocal(out, gsl_matrix_get(res, 0, 0), - gsl_matrix_get(res, 1, 0), - gsl_matrix_get(res, 2, 0), - gsl_matrix_get(res, 0, 1), - gsl_matrix_get(res, 1, 1), - gsl_matrix_get(res, 2, 1), - gsl_matrix_get(res, 0, 2), - gsl_matrix_get(res, 1, 2), - gsl_matrix_get(res, 2, 2)); - - gsl_matrix_free(res); - gsl_matrix_free(c); - return out; -} - - static int centering_has_point(char cen, Rational *p) { /* First, put the point into the range 0..1 */ diff --git a/libcrystfel/src/cell.h b/libcrystfel/src/cell.h index 8e6809b5..c868cd29 100644 --- a/libcrystfel/src/cell.h +++ b/libcrystfel/src/cell.h @@ -149,7 +149,6 @@ extern void cell_set_unique_axis(UnitCell *cell, char unique_axis); extern const char *cell_rep(UnitCell *cell); extern UnitCell *cell_transform_gsl_direct(UnitCell *in, gsl_matrix *m); -extern UnitCell *cell_transform_gsl_reciprocal(UnitCell *in, gsl_matrix *m); extern UnitCell *cell_transform_rational(UnitCell *cell, RationalMatrix *m); extern UnitCell *cell_transform_rational_inverse(UnitCell *cell, RationalMatrix *m); diff --git a/libcrystfel/src/taketwo.c b/libcrystfel/src/taketwo.c index 37a29722..572ef793 100644 --- a/libcrystfel/src/taketwo.c +++ b/libcrystfel/src/taketwo.c @@ -2059,7 +2059,7 @@ static UnitCell *run_taketwo(UnitCell *cell, const struct taketwo_options *opts, tp->numPrevs++; /* Prepare the solution for CrystFEL friendliness */ - result = cell_transform_gsl_reciprocal(cell, solution); + result = cell_transform_gsl_direct(cell, solution); cleanup_taketwo_cell(&ttCell); return result; |