diff options
| -rw-r--r-- | data/diffraction.cl | 18 | ||||
| -rw-r--r-- | src/diffraction-gpu.c | 6 |
2 files changed, 16 insertions, 8 deletions
diff --git a/data/diffraction.cl b/data/diffraction.cl index bcdaa726..a861b159 100644 --- a/data/diffraction.cl +++ b/data/diffraction.cl @@ -10,7 +10,7 @@ */ -#define INDMAX 30 +#define INDMAX 70 #define IDIM (INDMAX*2 +1) @@ -99,12 +99,17 @@ float lattice_factor(float16 cell, float4 q) float2 get_sfac(global float2 *sfacs, float16 cell, float4 q) { - signed int h, k, l; + float hf, kf, lf; + int h, k, l; int idx; - h = rint(cell.s0*q.x + cell.s1*q.y + cell.s2*q.z); /* h */ - k = rint(cell.s3*q.x + cell.s4*q.y + cell.s5*q.z); /* k */ - l = rint(cell.s6*q.x + cell.s7*q.y + cell.s8*q.z); /* l */ + 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); if ( (abs(h) > INDMAX) || (abs(k) > INDMAX) || (abs(l) > INDMAX) ) { return 100.0; @@ -114,7 +119,10 @@ float2 get_sfac(global float2 *sfacs, float16 cell, float4 q) if ( k < 0 ) k += IDIM; if ( l < 0 ) l += IDIM; + if ( (h>=IDIM) || (k>=IDIM) || (l>=IDIM) ) return 100.0; + idx = h + (IDIM*k) + (IDIM*IDIM*l); + return sfacs[idx]; } diff --git a/src/diffraction-gpu.c b/src/diffraction-gpu.c index 2408538f..2c7b6884 100644 --- a/src/diffraction-gpu.c +++ b/src/diffraction-gpu.c @@ -216,9 +216,9 @@ void get_diffraction_gpu(struct image *image, int na, int nb, int nc, } /* Create a single-precision version of the scattering factors */ - sfac_size = IDIM*IDIM*sizeof(cl_float)*2; /* complex */ - sfac_ptr = malloc(IDIM*IDIM*sizeof(cl_float)*2); - for ( i=0; i<IDIM*IDIM; i++ ) { + sfac_size = IDIM*IDIM*IDIM*sizeof(cl_float)*2; /* complex */ + sfac_ptr = malloc(sfac_size); + for ( i=0; i<IDIM*IDIM*IDIM; i++ ) { sfac_ptr[2*i+0] = creal(image->molecule->reflections[i]); sfac_ptr[2*i+1] = cimag(image->molecule->reflections[i]); } |