diff options
Diffstat (limited to 'libcrystfel/src/taketwo.c')
| -rw-r--r-- | libcrystfel/src/taketwo.c | 50 |
1 files changed, 49 insertions, 1 deletions
diff --git a/libcrystfel/src/taketwo.c b/libcrystfel/src/taketwo.c index 458f90f9..933fa76a 100644 --- a/libcrystfel/src/taketwo.c +++ b/libcrystfel/src/taketwo.c @@ -356,6 +356,54 @@ static void show_rvec(struct rvec r2) * functions called under the core functions, still specialised (Level 3) * ------------------------------------------------------------------------*/ +/* cell_transform_gsl_direct() doesn't do quite what we want here. + * The matrix m should be post-multiplied by a matrix of real or reciprocal + * basis vectors (it doesn't matter which because it's just a rotation). + * M contains the basis vectors written in columns: M' = mM */ +static UnitCell *cell_post_smiley_face(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_cartesian(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, m, c, 0.0, res); + + out = cell_new_from_cell(in); + cell_set_cartesian(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 void rotation_around_axis(struct rvec c, double th, gsl_matrix *res) { @@ -2039,7 +2087,7 @@ static UnitCell *run_taketwo(UnitCell *cell, const struct taketwo_options *opts, tp->numPrevs++; /* Prepare the solution for CrystFEL friendliness */ - result = cell_transform_gsl_direct(cell, solution); + result = cell_post_smiley_face(cell, solution); cleanup_taketwo_cell(&ttCell); return result; |