diff options
Diffstat (limited to 'data')
-rw-r--r-- | data/diffraction.cl | 44 |
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; } |