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-rw-r--r--data/diffraction.cl49
1 files changed, 33 insertions, 16 deletions
diff --git a/data/diffraction.cl b/data/diffraction.cl
index 9eae1b4c..dbbad265 100644
--- a/data/diffraction.cl
+++ b/data/diffraction.cl
@@ -24,15 +24,20 @@ const sampler_t sampler_c = CLK_NORMALIZED_COORDS_TRUE | CLK_ADDRESS_REPEAT
| CLK_FILTER_LINEAR;
-float4 get_q(int x, int y, float cx, float cy, float res, float clen, float k,
- float *ttp, int sampling)
+float4 get_q(int fs, int ss, float res, float clen, float k,
+ float *ttp, float corner_x, float corner_y,
+ float fsx, float fsy, float ssx, float ssy)
{
float rx, ry, r;
float az, tt;
float4 q;
+ float xs, ys;
- rx = ((float)x - sampling*cx)/(res*sampling);
- ry = ((float)y - sampling*cy)/(res*sampling);
+ xs = fs*fsx + ss*ssx;
+ ys = fs*fsy + ss*ssy;
+
+ rx = (xs + corner_x) / res;
+ ry = (ys + corner_y) / res;
r = sqrt(pow(rx, 2.0f) + pow(ry, 2.0f));
@@ -185,19 +190,19 @@ float molecule_factor(global float *intensities, global float *flags,
kernel void diffraction(global float *diff, global float *tt, float klow,
- int w, float cx, float cy,
+ int w, float corner_x, float corner_y,
float res, float clen, float16 cell,
global float *intensities,
- int xmin, int ymin, int sampling, local float *tmp,
+ int min_fs, int min_ss, int sampling, local float *tmp,
float kstep,
read_only image2d_t func_a,
read_only image2d_t func_b,
read_only image2d_t func_c,
- global float *flags)
+ global float *flags,
+ float fsx, float fsy, float ssx, float ssy)
{
float ttv;
- const int x = get_global_id(0) + (xmin*sampling);
- const int y = get_global_id(1) + (ymin*sampling);
+ float fs, ss;
float f_lattice, I_lattice;
float I_molecule;
float4 q;
@@ -205,12 +210,21 @@ kernel void diffraction(global float *diff, global float *tt, float klow,
const int ly = get_local_id(1);
const int lb = get_local_id(2);
float k = klow + kstep * get_local_id(2);
- const int ax = x / sampling;
- const int ay = y / sampling;
+ const int afs = fs / sampling;
+ const int ass = ss / sampling; /* Array index of target pixel */
float intensity;
- /* Calculate value */
- q = get_q(x, y, cx, cy, res, clen, k, &ttv, sampling);
+ /* Calculate fractional coordinates in fs/ss */
+ fs = convert_float(get_global_id(0) + (min_fs*sampling))
+ / convert_float(sampling);
+ ss = convert_float(get_global_id(1) + (min_ss*sampling))
+ / convert_float(sampling);
+
+ /* Get the scattering vector */
+ q = get_q(fs, ss, res, clen, k, &ttv,
+ corner_x, corner_y, fsx, fsy, ssx, ssy);
+
+ /* Calculate the diffraction */
f_lattice = lattice_factor(cell, q, func_a, func_b, func_c);
I_molecule = molecule_factor(intensities, flags, cell, q);
I_lattice = pow(f_lattice, 2.0f);
@@ -228,16 +242,19 @@ kernel void diffraction(global float *diff, global float *tt, float klow,
int i;
float sum = 0.0;
float val;
+ int idx;
+
+ idx = convert_int_rtz(fs)+w*convert_int_rtz(ss);
for ( i=0; i<sampling*sampling*get_local_size(2); i++ )
sum += tmp[i];
- val = sum / (float)(sampling*sampling*get_local_size(2));
- diff[ax+w*ay] = val;
+ val = sum / convert_float(sampling*sampling*get_local_size(2));
+ diff[idx] = val;
/* Leader thread also records the 2theta value.
* This should really be averaged across all pixels, but
* I strongly suspect this would be a waste of time. */
- tt[ax+w*ay] = ttv;
+ tt[idx] = ttv;
}
}