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-rw-r--r--libcrystfel/src/geometry.c118
1 files changed, 118 insertions, 0 deletions
diff --git a/libcrystfel/src/geometry.c b/libcrystfel/src/geometry.c
index acfc08ee..048dc9f7 100644
--- a/libcrystfel/src/geometry.c
+++ b/libcrystfel/src/geometry.c
@@ -563,3 +563,121 @@ void polarisation_correction(RefList *list, UnitCell *cell, struct image *image)
set_intensity(refl, intensity / pol);
}
}
+
+
+/* Returns dx_h/dP, where P = any parameter */
+double x_gradient(int param, Reflection *refl, UnitCell *cell,
+ struct panel *p, double lambda)
+{
+ signed int h, k, l;
+ double x, z, wn;
+ double ax, ay, az, bx, by, bz, cx, cy, cz;
+
+ get_indices(refl, &h, &k, &l);
+ wn = 1.0 / lambda;
+ cell_get_reciprocal(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz);
+ x = h*ax + k*bx + l*cx;
+ z = h*az + k*bz + l*cz;
+
+ switch ( param ) {
+
+ case GPARAM_ASX :
+ return h * p->clen / (wn+z);
+
+ case GPARAM_BSX :
+ return k * p->clen / (wn+z);
+
+ case GPARAM_CSX :
+ return l * p->clen / (wn+z);
+
+ case GPARAM_ASY :
+ return 0.0;
+
+ case GPARAM_BSY :
+ return 0.0;
+
+ case GPARAM_CSY :
+ return 0.0;
+
+ case GPARAM_ASZ :
+ return -h * x * p->clen / (wn*wn + 2*wn*z + z*z);
+
+ case GPARAM_BSZ :
+ return -k * x * p->clen / (wn*wn + 2*wn*z + z*z);
+
+ case GPARAM_CSZ :
+ return -l * x * p->clen / (wn*wn + 2*wn*z + z*z);
+
+ case GPARAM_DETX :
+ return -1;
+
+ case GPARAM_DETY :
+ return 0;
+
+ case GPARAM_CLEN :
+ return x / (wn+z);
+
+ }
+
+ ERROR("Positional gradient requested for parameter %i?\n", param);
+ abort();
+}
+
+
+/* Returns dy_h/dP, where P = any parameter */
+double y_gradient(int param, Reflection *refl, UnitCell *cell,
+ struct panel *p, double lambda)
+{
+ signed int h, k, l;
+ double y, z, wn;
+ double ax, ay, az, bx, by, bz, cx, cy, cz;
+
+ get_indices(refl, &h, &k, &l);
+ wn = 1.0 / lambda;
+ cell_get_reciprocal(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz);
+ y = h*ay + k*by + l*cy;
+ z = h*az + k*bz + l*cz;
+
+ switch ( param ) {
+
+ case GPARAM_ASX :
+ return 0.0;
+
+ case GPARAM_BSX :
+ return 0.0;
+
+ case GPARAM_CSX :
+ return 0.0;
+
+ case GPARAM_ASY :
+ return h * p->clen / (wn+z);
+
+ case GPARAM_BSY :
+ return k * p->clen / (wn+z);
+
+ case GPARAM_CSY :
+ return l * p->clen / (wn+z);
+
+ case GPARAM_ASZ :
+ return -h * y * p->clen / (wn*wn + 2*wn*z + z*z);
+
+ case GPARAM_BSZ :
+ return -k * y * p->clen / (wn*wn + 2*wn*z + z*z);
+
+ case GPARAM_CSZ :
+ return -l * y * p->clen / (wn*wn + 2*wn*z + z*z);
+
+ case GPARAM_DETX :
+ return 0;
+
+ case GPARAM_DETY :
+ return -1;
+
+ case GPARAM_CLEN :
+ return y / (wn+z);
+
+ }
+
+ ERROR("Positional gradient requested for parameter %i?\n", param);
+ abort();
+}