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/*
* diffraction.cl
*
* GPU calculation kernel for truncated lattice diffraction
*
* (c) 2006-2010 Thomas White <taw@physics.org>
*
* Part of CrystFEL - crystallography with a FEL
*
*/
/* Maxmimum index to hold values up to (can be increased if necessary)
* WARNING: Altering this value constitutes an ABI change, and means you must
* update src/pattern_sim.h then recompile and reinstall everything. */
#define INDMAX 200
#define IDIM (INDMAX*2 +1)
#ifndef M_PI
#define M_PI ((float)(3.14159265))
#endif
const sampler_t sampler_a = CLK_NORMALIZED_COORDS_TRUE
| CLK_ADDRESS_REPEAT
| CLK_FILTER_LINEAR;
const sampler_t sampler_b = CLK_NORMALIZED_COORDS_TRUE
| CLK_ADDRESS_REPEAT
| CLK_FILTER_LINEAR;
const sampler_t sampler_c = CLK_NORMALIZED_COORDS_TRUE
| CLK_ADDRESS_REPEAT
| CLK_FILTER_LINEAR;
float4 get_q(float fs, float ss, float res, float clen, float k,
float *ttp, float corner_x, float corner_y,
float fsx, float fsy, float ssx, float ssy,
float xdiv, float ydiv)
{
float rx, ry, r;
float az, tt;
float4 q;
float xs, ys;
float kx, ky, kz;
float kxn, kyn, kzn;
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));
tt = atan2(r, clen);
*ttp = tt;
az = atan2(ry, rx);
kxn = k*native_sin(tt)*native_cos(az);
kyn = k*native_sin(tt)*native_sin(az);
kzn = k*(native_cos(tt)-1.0);
/* x divergence */
kx = kxn*native_cos(xdiv) +kzn*native_sin(xdiv);
ky = kyn;
kz = -kxn*native_sin(xdiv) +kzn*native_cos(xdiv);
kxn = kx; kyn = ky; kzn = kz;
/* y divergence */
kx = kxn;
ky = kyn*cos(ydiv) +kzn*sin(ydiv);
kz = -kyn*sin(ydiv) +kzn*cos(ydiv);
q = (float4)(kx, ky, kz, 0.0);
return q;
}
float lattice_factor(float16 cell, float4 q,
read_only image2d_t func_a,
read_only image2d_t func_b,
read_only image2d_t func_c)
{
float f1, f2, f3, v;
float4 Udotq;
Udotq.x = cell.s0*q.x + cell.s1*q.y + cell.s2*q.z;
Udotq.y = cell.s3*q.x + cell.s4*q.y + cell.s5*q.z;
Udotq.z = cell.s6*q.x + cell.s7*q.y + cell.s8*q.z;
/* Look up values from precalculated sinc() table */
f1 = read_imagef(func_a, sampler_a, (float2)(Udotq.x, 0.0)).s0;
f2 = read_imagef(func_b, sampler_b, (float2)(Udotq.y, 0.0)).s0;
f3 = read_imagef(func_c, sampler_c, (float2)(Udotq.z, 0.0)).s0;
return f1 * f2 * f3;
}
float lookup_intensity(global float *intensities,
signed int h, signed int k, signed int l)
{
int idx;
/* Out of range? */
if ( (abs(h) > INDMAX) || (abs(k) > INDMAX) || (abs(l) > INDMAX) ) {
return 0.0;
}
h = (h>=0) ? h : h+IDIM;
k = (k>=0) ? k : k+IDIM;
l = (l>=0) ? l : l+IDIM;
idx = h + (IDIM*k) + (IDIM*IDIM*l);
return intensities[idx];
}
float lookup_flagged_intensity(global float *intensities, global float *flags,
signed int h, signed int k, signed int l)
{
return lookup_intensity(intensities, h, k, l)
* lookup_intensity(flags, h, k, l);
}
float molecule_factor(global float *intensities, global float *flags,
float16 cell, float4 q)
{
float hf, kf, lf;
int h, k, l;
float val = 0.0;
signed int i;
#ifdef FLAT_INTENSITIES
return 1.0e5;
#else
hf = cell.s0*q.x + cell.s1*q.y + cell.s2*q.z; /* h */
kf = cell.s3*q.x + cell.s4*q.y + cell.s5*q.z; /* k */
lf = cell.s6*q.x + cell.s7*q.y + cell.s8*q.z; /* l */
h = round(hf);
k = round(kf);
l = round(lf);
i = -h-k;
#ifdef PG1
val += lookup_flagged_intensity(intensities, flags, h, k, l);
#endif /* PG1 */
#ifdef PG1BAR
val += lookup_flagged_intensity(intensities, flags, h, k, l);
val += lookup_flagged_intensity(intensities, flags, -h, -k, -l);
#endif /* PG1BAR */
#ifdef PG6
val += lookup_flagged_intensity(intensities, flags, h, k, l);
val += lookup_flagged_intensity(intensities, flags, i, h, l);
val += lookup_flagged_intensity(intensities, flags, k, i, l);
val += lookup_flagged_intensity(intensities, flags, -h, -k, l);
val += lookup_flagged_intensity(intensities, flags, -i, -h, l);
val += lookup_flagged_intensity(intensities, flags, -k, -i, l);
#endif /* PG6 */
#ifdef PG6M
val += lookup_flagged_intensity(intensities, flags, h, k, l);
val += lookup_flagged_intensity(intensities, flags, i, h, l);
val += lookup_flagged_intensity(intensities, flags, k, i, l);
val += lookup_flagged_intensity(intensities, flags, -h, -k, l);
val += lookup_flagged_intensity(intensities, flags, -i, -h, l);
val += lookup_flagged_intensity(intensities, flags, -k, -i, l);
val += lookup_flagged_intensity(intensities, flags, -h, -k, -l);
val += lookup_flagged_intensity(intensities, flags, -i, -h, -l);
val += lookup_flagged_intensity(intensities, flags, -k, -i, -l);
val += lookup_flagged_intensity(intensities, flags, h, k, -l);
val += lookup_flagged_intensity(intensities, flags, i, h, -l);
val += lookup_flagged_intensity(intensities, flags, k, i, -l);
#endif /* PG6M */
#ifdef PG6MMM
val += lookup_flagged_intensity(intensities, flags, h, k, l);
val += lookup_flagged_intensity(intensities, flags, i, h, l);
val += lookup_flagged_intensity(intensities, flags, k, i, l);
val += lookup_flagged_intensity(intensities, flags, -h, -k, l);
val += lookup_flagged_intensity(intensities, flags, -i, -h, l);
val += lookup_flagged_intensity(intensities, flags, -k, -i, l);
val += lookup_flagged_intensity(intensities, flags, k, h, -l);
val += lookup_flagged_intensity(intensities, flags, h, i, -l);
val += lookup_flagged_intensity(intensities, flags, i, k, -l);
val += lookup_flagged_intensity(intensities, flags, -k, -h, -l);
val += lookup_flagged_intensity(intensities, flags, -h, -i, -l);
val += lookup_flagged_intensity(intensities, flags, -i, -k, -l);
val += lookup_flagged_intensity(intensities, flags, -h, -k, -l);
val += lookup_flagged_intensity(intensities, flags, -i, -h, -l);
val += lookup_flagged_intensity(intensities, flags, -k, i, -l);
val += lookup_flagged_intensity(intensities, flags, h, k, -l);
val += lookup_flagged_intensity(intensities, flags, i, h, -l);
val += lookup_flagged_intensity(intensities, flags, k, i, -l);
val += lookup_flagged_intensity(intensities, flags, -k, -h, l);
val += lookup_flagged_intensity(intensities, flags, -h, -i, l);
val += lookup_flagged_intensity(intensities, flags, -i, -k, l);
val += lookup_flagged_intensity(intensities, flags, k, h, l);
val += lookup_flagged_intensity(intensities, flags, h, i, l);
val += lookup_flagged_intensity(intensities, flags, i, k, l);
#endif /* PG6MMM */
return val;
#endif /* FLAT_INTENSITIIES */
}
kernel void diffraction(global float *diff, global float *tt, float klow,
int w, float corner_x, float corner_y,
float res, float clen, float16 cell,
global float *intensities,
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,
float fsx, float fsy, float ssx, float ssy,
float divxlow, float divxstep, int divxsamp,
float divylow, float divystep, int divysamp)
{
float ttv;
float fs, ss;
float f_lattice, I_lattice;
float I_molecule;
float4 q;
float k = klow + kstep * get_local_id(2);
float intensity;
const int ls0 = get_local_size(0);
const int ls1 = get_local_size(1);
const int ls2 = get_local_size(2) / (divxsamp*divysamp);
const int ls3 = divxsamp;
const int ls4 = divysamp;
const int li0 = get_local_id(0);
const int li1 = get_local_id(1);
const int li234 = get_local_id(2);
const int li2 = li234 / (ls3*ls4);
const int li234leftover = li234 % (ls3*ls4);
const int li3 = li234leftover / ls4;
const int li4 = li234leftover % ls4;
const int ls = ls0 * ls1 * ls2 * ls3 * ls4;
float xdiv = divxlow + divxstep*ls4;
float ydiv = divylow + divystep*ls3;
/* Calculate fractional coordinates in fs/ss */
fs = convert_float(get_global_id(0)) / convert_float(sampling);
ss = convert_float(get_global_id(1)) / convert_float(sampling);
/* Get the scattering vector */
q = get_q(fs, ss, res, clen, k, &ttv,
corner_x, corner_y, fsx, fsy, ssx, ssy, xdiv, ydiv);
/* 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);
/* Write the value to local memory */
intensity = I_molecule * I_lattice;
tmp[li0 + ls0*li1 + ls0*ls1*li2 + ls0*ls1*ls2*li3
+ ls0*ls1*ls2*ls3*li4] = intensity;
/* Memory fence */
barrier(CLK_LOCAL_MEM_FENCE);
/* Leader thread sums the values */
if ( li0 + li1 + li2 + li3 + li4 == 0 ) {
int i;
float sum = 0.0;
float val;
int idx;
idx = convert_int_rtz(fs) + w*convert_int_rtz(ss);
for ( i=0; i<ls; i++ ) sum += tmp[i];
val = sum / convert_float(ls);
diff[idx] = val;
/* Leader thread also records the 2theta value */
tt[idx] = ttv;
}
}
|
