diff options
Diffstat (limited to 'data/diffraction.cl')
| -rw-r--r-- | data/diffraction.cl | 116 |
1 files changed, 100 insertions, 16 deletions
diff --git a/data/diffraction.cl b/data/diffraction.cl index ff07edff..9eae1b4c 100644 --- a/data/diffraction.cl +++ b/data/diffraction.cl @@ -70,21 +70,12 @@ float lattice_factor(float16 cell, float4 q, } -float get_intensity(global float *intensities, float16 cell, float4 q) +float lookup_intensity(global float *intensities, + signed int h, signed int k, signed int l) { - float hf, kf, lf; - int h, k, l; int idx; - 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); - - /* Return a silly value if indices are out of range */ + /* Out of range? */ if ( (abs(h) > INDMAX) || (abs(k) > INDMAX) || (abs(l) > INDMAX) ) { return 0.0; } @@ -93,14 +84,106 @@ float get_intensity(global float *intensities, float16 cell, float4 q) k = (k>=0) ? k : k+IDIM; l = (l>=0) ? l : l+IDIM; - if ( (h>=IDIM) || (k>=IDIM) || (l>=IDIM) ) return 0.0; - 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 cx, float cy, float res, float clen, float16 cell, @@ -109,7 +192,8 @@ kernel void diffraction(global float *diff, global float *tt, float klow, float kstep, read_only image2d_t func_a, read_only image2d_t func_b, - read_only image2d_t func_c) + read_only image2d_t func_c, + global float *flags) { float ttv; const int x = get_global_id(0) + (xmin*sampling); @@ -128,7 +212,7 @@ kernel void diffraction(global float *diff, global float *tt, float klow, /* Calculate value */ q = get_q(x, y, cx, cy, res, clen, k, &ttv, sampling); f_lattice = lattice_factor(cell, q, func_a, func_b, func_c); - I_molecule = get_intensity(intensities, cell, q); + I_molecule = molecule_factor(intensities, flags, cell, q); I_lattice = pow(f_lattice, 2.0f); /* Write the value to local memory */ |