diff options
| author | Thomas White <taw@physics.org> | 2023-06-15 17:37:03 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2023-07-28 13:22:05 +0200 |
| commit | e9906650fd078b3a8c60581847d8d423f6c22e5e (patch) | |
| tree | 4d1ae61633945d753ac04adfb24a161468257253 /libcrystfel/src/crystfel-mille.c | |
| parent | 658c5f8e64b12e656a16630468358534b3740614 (diff) | |
z-rotation gradients
Diffstat (limited to 'libcrystfel/src/crystfel-mille.c')
| -rw-r--r-- | libcrystfel/src/crystfel-mille.c | 40 |
1 files changed, 31 insertions, 9 deletions
diff --git a/libcrystfel/src/crystfel-mille.c b/libcrystfel/src/crystfel-mille.c index 88e6e981..6bdcb51a 100644 --- a/libcrystfel/src/crystfel-mille.c +++ b/libcrystfel/src/crystfel-mille.c @@ -62,9 +62,12 @@ int mille_label(int hierarchy_level, int member_index, char param) label = 100000*hierarchy_level + 100*member_index; switch ( param ) { - case 'x' : return label+1; - case 'y' : return label+2; - case 'z' : return label+3; + case 'x' : return label+1; /* x-shift */ + case 'y' : return label+2; /* y-shift */ + case 'z' : return label+3; /* z-shift */ + case 'a' : return label+4; /* Rotation around x */ + case 'b' : return label+5; /* Rotation around y */ + case 'c' : return label+6; /* Rotation around z */ default : abort(); } } @@ -78,12 +81,29 @@ void write_mille(Mille *mille, int n, UnitCell *cell, 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; + double xpk, ypk; 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; + + twod_mapping(rps[i].peak->fs, rps[i].peak->ss, &xpk, &ypk, + rps[i].panel, dx, dy); + /* x terms: local */ for ( j=0; j<9; j++ ) { local_gradients[j] = x_gradient(rv[j], rps[i].refl, @@ -99,12 +119,13 @@ void write_mille(Mille *mille, int n, UnitCell *cell, labels[j] = mille_label(group->hierarchy_level, group->member_index, 'x'); j++; - global_gradients[j] = x_gradient(GPARAM_CLEN, rps[i].refl, - cell, rps[i].panel); + global_gradients[j] = -xl / (kpred+zl); labels[j] = mille_label(group->hierarchy_level, group->member_index, 'z'); j++; - /* FIXME: Rotations */ + global_gradients[j] = -(ypk - group->cy); + labels[j] = mille_label(group->hierarchy_level, group->member_index, 'c'); + j++; group = group->parent; } @@ -130,12 +151,13 @@ void write_mille(Mille *mille, int n, UnitCell *cell, labels[j] = mille_label(group->hierarchy_level, group->member_index, 'y'); j++; - global_gradients[j] = y_gradient(GPARAM_CLEN, rps[i].refl, - cell, rps[i].panel); + global_gradients[j] = -yl / (kpred+zl); labels[j] = mille_label(group->hierarchy_level, group->member_index, 'z'); j++; - /* FIXME: Rotations */ + global_gradients[j] = xpk - group->cx; + labels[j] = mille_label(group->hierarchy_level, group->member_index, 'c'); + j++; group = group->parent; } |