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authorThomas White <taw@physics.org>2023-06-15 17:37:03 +0200
committerThomas White <taw@physics.org>2023-07-28 13:22:05 +0200
commite9906650fd078b3a8c60581847d8d423f6c22e5e (patch)
tree4d1ae61633945d753ac04adfb24a161468257253 /libcrystfel
parent658c5f8e64b12e656a16630468358534b3740614 (diff)
z-rotation gradients
Diffstat (limited to 'libcrystfel')
-rw-r--r--libcrystfel/src/crystfel-mille.c40
-rw-r--r--libcrystfel/src/detgeom.h6
-rw-r--r--libcrystfel/src/predict-refine.c5
-rw-r--r--libcrystfel/src/predict-refine.h3
4 files changed, 43 insertions, 11 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;
}
diff --git a/libcrystfel/src/detgeom.h b/libcrystfel/src/detgeom.h
index 917b6bd3..22f5bd1a 100644
--- a/libcrystfel/src/detgeom.h
+++ b/libcrystfel/src/detgeom.h
@@ -98,6 +98,12 @@ struct detgeom_panel_group
int hierarchy_level;
int member_index;
+ /* Center of panel group, in lab coordinate system (metres)
+ * This will be the rotation center. */
+ double cx;
+ double cy;
+ double cz;
+
/* If n_children > 0, here are the child groups */
struct detgeom_panel_group **children;
diff --git a/libcrystfel/src/predict-refine.c b/libcrystfel/src/predict-refine.c
index 4a53e8e0..5210846a 100644
--- a/libcrystfel/src/predict-refine.c
+++ b/libcrystfel/src/predict-refine.c
@@ -67,8 +67,9 @@ static const enum gparam rv[] =
GPARAM_DETY,
};
-static void twod_mapping(double fs, double ss, double *px, double *py,
- struct detgeom_panel *p, double dx, double dy)
+
+void twod_mapping(double fs, double ss, double *px, double *py,
+ struct detgeom_panel *p, double dx, double dy)
{
double xs, ys;
diff --git a/libcrystfel/src/predict-refine.h b/libcrystfel/src/predict-refine.h
index 5e2552e6..d1e5fbe7 100644
--- a/libcrystfel/src/predict-refine.h
+++ b/libcrystfel/src/predict-refine.h
@@ -46,6 +46,9 @@ struct reflpeak {
* Prediction refinement: refinement of indexing solutions before integration.
*/
+extern void twod_mapping(double fs, double ss, double *px, double *py,
+ struct detgeom_panel *p, double dx, double dy);
+
extern int refine_prediction(struct image *image, Crystal *cr, Mille *mille);
extern int refine_radius(Crystal *cr, struct image *image);