diff options
Diffstat (limited to 'libcrystfel/src/crystfel-mille.c')
| -rw-r--r-- | libcrystfel/src/crystfel-mille.c | 95 |
1 files changed, 31 insertions, 64 deletions
diff --git a/libcrystfel/src/crystfel-mille.c b/libcrystfel/src/crystfel-mille.c index d4c75ef0..84240fc4 100644 --- a/libcrystfel/src/crystfel-mille.c +++ b/libcrystfel/src/crystfel-mille.c @@ -74,94 +74,61 @@ int mille_label(int hierarchy_level, int member_index, enum gparam param) void write_mille(Mille *mille, int n, UnitCell *cell, - struct reflpeak *rps, struct image *image) + struct reflpeak *rps, struct image *image, + gsl_matrix **panel_matrices) { - float local_gradients[9]; - float global_gradients[64]; - int labels[6]; int i; - double asx, asy, asz, bsx, bsy, bsz, csx, csy, csz; - - cell_get_reciprocal(cell, &asx, &asy, &asz, - &bsx, &bsy, &bsz, - &csx, &csy, &csz); for ( i=0; i<n; i++ ) { - signed int h, k, l; - double xl, yl, zl, kpred; + float local_gradients_fs[9]; + float local_gradients_ss[9]; + float global_gradients_fs[64]; + float global_gradients_ss[64]; + int labels[6]; int j; const struct detgeom_panel_group *group; - get_indices(rps[i].refl, &h, &k, &l); - kpred = get_kpred(rps[i].refl); - xl = h*asx + k*bsx + l*csx; - yl = h*asy + k*bsy + l*csy; - zl = h*asz + k*bsz + l*csz; - - /* fs terms: local */ + /* Local gradients for fs and ss */ for ( j=0; j<9; j++ ) { - local_gradients[j] = fs_gradient(rv[j], rps[i].refl, - cell, rps[i].panel); + fs_ss_gradient(rv[j], rps[i].refl, cell, + &image->detgeom->panels[rps[i].peak->pn], + panel_matrices[rps[i].peak->pn], + &local_gradients_fs[j], + &local_gradients_ss[j]); } - /* fs terms: global */ + /* Global gradients for fs and ss */ j = 0; - group = rps[i].panel->group; + group = image->detgeom->panels[rps[i].peak->pn].group; while ( group != NULL ) { - global_gradients[j] = -1.0; - labels[j] = mille_label(group->hierarchy_level, group->member_index, GPARAM_DET_TX); - j++; - - global_gradients[j] = -xl / (kpred+zl); - labels[j] = mille_label(group->hierarchy_level, group->member_index, GPARAM_DET_TZ); - j++; + fs_ss_gradient(GPARAM_DET_TX, rps[i].refl, cell, + &image->detgeom->panels[rps[i].peak->pn], + panel_matrices[rps[i].peak->pn], + &global_gradients_fs[j], + &global_gradients_ss[j]); - global_gradients[j] = 0.0; - labels[j] = mille_label(group->hierarchy_level, group->member_index, GPARAM_DET_RZ); + labels[j] = mille_label(group->hierarchy_level, + group->member_index, + GPARAM_DET_TX); j++; - group = group->parent; } + /* Add fs measurement */ mille_add_measurement(mille, - 9, local_gradients, - j, global_gradients, labels, + 9, local_gradients_fs, + j, global_gradients_fs, labels, fs_dev(&rps[i], image->detgeom), - 0.65*rps[i].panel->pixel_pitch); - - /* ss terms: local */ - for ( j=0; j<9; j++ ) { - local_gradients[j] = ss_gradient(rv[j], rps[i].refl, - cell, rps[i].panel); - } - - /* ss terms: global */ - j = 0; - group = rps[i].panel->group; - while ( group != NULL ) { - - global_gradients[j] = -1.0; - labels[j] = mille_label(group->hierarchy_level, group->member_index, GPARAM_DET_TY); - j++; - - global_gradients[j] = -yl / (kpred+zl); - labels[j] = mille_label(group->hierarchy_level, group->member_index, GPARAM_DET_TZ); - j++; - - global_gradients[j] = 0.0; - labels[j] = mille_label(group->hierarchy_level, group->member_index, GPARAM_DET_RZ); - j++; - - group = group->parent; - } + 0.65*image->detgeom->panels[rps[i].peak->pn].pixel_pitch); + /* Add ss measurement */ mille_add_measurement(mille, - 9, local_gradients, - j, global_gradients, labels, + 9, local_gradients_ss, + j, global_gradients_ss, labels, ss_dev(&rps[i], image->detgeom), - 0.65*rps[i].panel->pixel_pitch); + 0.65*image->detgeom->panels[rps[i].peak->pn].pixel_pitch); } } |