diff options
Diffstat (limited to 'data/diffraction.cl')
| -rw-r--r-- | data/diffraction.cl | 27 |
1 files changed, 13 insertions, 14 deletions
diff --git a/data/diffraction.cl b/data/diffraction.cl index 994e27db..3b0779b5 100644 --- a/data/diffraction.cl +++ b/data/diffraction.cl @@ -51,29 +51,27 @@ const sampler_t sampler_c = CLK_NORMALIZED_COORDS_TRUE float4 get_q(float fs, float ss, float res, float clen, float k, float corner_x, float corner_y, - float fsx, float fsy, float ssx, float ssy) + float fsx, float fsy, float fsz, float ssx, float ssy, float ssz) { - float rx, ry, r; + float rx, ry, rz; float az, tt; float4 q; float xs, ys; float kx, ky, kz; + float ctt; - 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); + /* Calculate 3D position of given position, in m */ + rx = (corner_x + fs*fsx + ss*ssx) / res; + ry = (corner_y + fs*fsy + ss*ssy) / res; + rz = clen + (fs*fsz + ss*ssz)/res; + ctt = rz / sqrt(rx*rx + ry*ry + rz*rz); /* cos(2theta) */ + tt = acos(ctt); az = atan2(ry, rx); kx = k*native_sin(tt)*native_cos(az); ky = k*native_sin(tt)*native_sin(az); - kz = k*(native_cos(tt)-1.0); + kz = k*(ctt - 1.0); q = (float4)(kx, ky, kz, 0.0); @@ -159,7 +157,8 @@ float molecule_factor(global float *intensities, global float *flags, kernel void diffraction(global float *diff, float k, float weight, int w, float corner_x, float corner_y, - float fsx, float fsy, float ssx, float ssy, + float fsx, float fsy, float fsz, + float ssx, float ssy, float ssz, float res, float clen, float16 cell, global float *intensities, global float *flags, read_only image2d_t func_a, @@ -183,7 +182,7 @@ kernel void diffraction(global float *diff, float k, float weight, /* Get the scattering vector */ q = get_q(fs, ss, res, clen, k, - corner_x, corner_y, fsx, fsy, ssx, ssy); + corner_x, corner_y, fsx, fsy, fsz, ssx, ssy, ssz); /* Calculate the diffraction */ f_lattice = lattice_factor(cell, q, func_a, func_b, func_c); |