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-rw-r--r--data/diffraction.cl44
1 files changed, 39 insertions, 5 deletions
diff --git a/data/diffraction.cl b/data/diffraction.cl
index 5c75d70b..bcdaa726 100644
--- a/data/diffraction.cl
+++ b/data/diffraction.cl
@@ -14,11 +14,43 @@
#define IDIM (INDMAX*2 +1)
+float4 quat_rot(float4 q, float4 z)
+{
+ float4 res;
+ float t01, t02, t03, t11, t12, t13, t22, t23, t33;
+
+ t01 = z.x*z.y;
+ t02 = z.x*z.z;
+ t03 = z.x*z.w;
+ t11 = z.y*z.y;
+ t12 = z.y*z.z;
+ t13 = z.y*z.w;
+ t22 = z.z*z.z;
+ t23 = z.z*z.w;
+ t33 = z.w*z.w;
+
+ res.x = (1.0 - 2.0 * (t22 + t33)) * q.x
+ + (2.0 * (t12 + t03)) * q.y
+ + (2.0 * (t13 - t02)) * q.z;
+
+ res.y = (2.0 * (t12 - t03)) * q.x
+ + (1.0 - 2.0 * (t11 + t33)) * q.y
+ + (2.0 * (t01 + t23)) * q.z;
+
+ res.z = (2.0 * (t02 + t13)) * q.x
+ + (2.0 * (t23 - t01)) * q.y
+ + (1.0 - 2.0 * (t11 + t22)) * q.z;
+
+ return res;
+}
+
+
float4 get_q(int x, int y, float cx, float cy, float res, float clen, float k,
- float *ttp)
+ float *ttp, float4 z)
{
float rx, ry, r;
float ttx, tty, tt;
+ float4 q;
rx = ((float)x - cx)/res;
ry = ((float)y - cy)/res;
@@ -31,7 +63,9 @@ float4 get_q(int x, int y, float cx, float cy, float res, float clen, float k,
*ttp = tt;
- return (float4)(k*sin(ttx), k*sin(tty), k-k*cos(tt), 0.0);
+ q = (float4)(k*sin(ttx), k*sin(tty), k-k*cos(tt), 0.0);
+
+ return quat_rot(q, z);
}
@@ -88,7 +122,7 @@ float2 get_sfac(global float2 *sfacs, float16 cell, float4 q)
kernel void diffraction(global float2 *diff, global float *tt, float k,
int w, float cx, float cy,
float res, float clen, float16 cell,
- global float2 *sfacs)
+ global float2 *sfacs, float4 z)
{
float ttv;
const int x = get_global_id(0);
@@ -96,11 +130,11 @@ kernel void diffraction(global float2 *diff, global float *tt, float k,
float f_lattice;
float2 f_molecule;
- float4 q = get_q(x, y, cx, cy, res, clen, k, &ttv);
+ float4 q = get_q(x, y, cx, cy, res, clen, k, &ttv, z);
f_lattice = lattice_factor(cell, q);
f_molecule = get_sfac(sfacs, cell, q);
- diff[x+w*y] = f_molecule*f_lattice;
+ diff[x+w*y] = f_molecule * f_lattice;
tt[x+w*y] = ttv;
}