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-rw-r--r--data/diffraction.cl47
-rw-r--r--src/diffraction-gpu.c102
-rw-r--r--src/diffraction-gpu.h6
-rw-r--r--src/indexamajig.c6
-rw-r--r--src/pattern_sim.c4
5 files changed, 115 insertions, 50 deletions
diff --git a/data/diffraction.cl b/data/diffraction.cl
index ebacb416..cc3e91bd 100644
--- a/data/diffraction.cl
+++ b/data/diffraction.cl
@@ -15,6 +15,15 @@
#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 quat_rot(float4 q, float4 z)
{
float4 res;
@@ -80,36 +89,23 @@ float range(float a)
}
-float lattice_factor(float16 cell, float4 q, int4 ncells)
+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;
- const int na = ncells.s0;
- const int nb = ncells.s1;
- const int nc = ncells.s2;
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;
- /* At exact Bragg condition, f1 = na */
- v = M_PI*Udotq.x;
- f1 = sin(v*(float)na) / sin(v);
- f1 = isnan(f1) ? na : f1;
-
- /* At exact Bragg condition, f2 = nb */
- v = M_PI*Udotq.y;
- f2 = sin(v*(float)nb) / sin(v);
- f2 = isnan(f2) ? nb : f2;
-
- /* At exact Bragg condition, f3 = nc */
- v = M_PI*Udotq.z;
- f3 = sin(v*(float)nc) / sin(v);
- f3 = isnan(f3) ? nc : f3;
+ /* 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;
- /* At exact Bragg condition, this will multiply the molecular
- * part of the structure factor by the number of unit cells,
- * as desired (more scattering from bigger crystal!) */
return f1 * f2 * f3;
}
@@ -148,9 +144,12 @@ float2 get_sfac(global float2 *sfacs, float16 cell, float4 q)
kernel void diffraction(global float *diff, global float *tt, float klow,
int w, float cx, float cy,
float res, float clen, float16 cell,
- global float2 *sfacs, float4 z, int4 ncells,
+ global float2 *sfacs, float4 z,
int xmin, int ymin, int sampling, local float *tmp,
- float kstep)
+ float kstep,
+ read_only image2d_t func_a,
+ read_only image2d_t func_b,
+ read_only image2d_t func_c)
{
float ttv;
const int x = get_global_id(0) + (xmin*sampling);
@@ -169,7 +168,7 @@ kernel void diffraction(global float *diff, global float *tt, float klow,
/* Calculate value */
q = get_q(x, y, cx, cy, res, clen, k, &ttv, z, sampling);
- f_lattice = lattice_factor(cell, q, ncells);
+ f_lattice = lattice_factor(cell, q, func_a, func_b, func_c);
f_molecule = get_sfac(sfacs, cell, q);
/* Write the value to local memory */
diff --git a/src/diffraction-gpu.c b/src/diffraction-gpu.c
index 69d21912..c54b9aea 100644
--- a/src/diffraction-gpu.c
+++ b/src/diffraction-gpu.c
@@ -29,6 +29,8 @@
#define BWSAMPLING (10)
#define BANDWIDTH (1.0 / 100.0)
+#define SINC_LUT_ELEMENTS (4096)
+
struct gpu_context
{
@@ -43,6 +45,13 @@ struct gpu_context
cl_mem diff;
size_t diff_size;
+
+ cl_mem func_a;
+ cl_float *func_a_ptr;
+ cl_mem func_b;
+ cl_float *func_b_ptr;
+ cl_mem func_c;
+ cl_float *func_c_ptr;
};
@@ -128,27 +137,22 @@ void get_diffraction_gpu(struct gpu_context *gctx, struct image *image,
ERROR("Couldn't set arg 10: %s\n", clError(err));
return;
}
- clSetKernelArg(gctx->kern, 11, sizeof(cl_int4), &ncells);
- if ( err != CL_SUCCESS ) {
- ERROR("Couldn't set arg 11: %s\n", clError(err));
- return;
- }
- clSetKernelArg(gctx->kern, 14, sizeof(cl_int), &sampling);
+ clSetKernelArg(gctx->kern, 13, sizeof(cl_int), &sampling);
if ( err != CL_SUCCESS ) {
- ERROR("Couldn't set arg 14: %s\n", clError(err));
+ ERROR("Couldn't set arg 13: %s\n", clError(err));
return;
}
/* Local memory for reduction */
- clSetKernelArg(gctx->kern, 15,
+ clSetKernelArg(gctx->kern, 14,
BWSAMPLING*SAMPLING*SAMPLING*sizeof(cl_float), NULL);
if ( err != CL_SUCCESS ) {
- ERROR("Couldn't set arg 15: %s\n", clError(err));
+ ERROR("Couldn't set arg 14: %s\n", clError(err));
return;
}
/* Bandwidth sampling step */
- clSetKernelArg(gctx->kern, 16, sizeof(cl_float), &bwstep);
+ clSetKernelArg(gctx->kern, 15, sizeof(cl_float), &bwstep);
if ( err != CL_SUCCESS ) {
- ERROR("Couldn't set arg 16: %s\n", clError(err));
+ ERROR("Couldn't set arg 15: %s\n", clError(err));
return;
}
@@ -191,16 +195,16 @@ void get_diffraction_gpu(struct gpu_context *gctx, struct image *image,
ERROR("Couldn't set arg 7: %s\n", clError(err));
return;
}
- clSetKernelArg(gctx->kern, 12, sizeof(cl_int),
+ clSetKernelArg(gctx->kern, 11, sizeof(cl_int),
&image->det.panels[p].min_x);
if ( err != CL_SUCCESS ) {
- ERROR("Couldn't set arg 12: %s\n", clError(err));
+ ERROR("Couldn't set arg 11: %s\n", clError(err));
return;
}
- clSetKernelArg(gctx->kern, 13, sizeof(cl_int),
+ clSetKernelArg(gctx->kern, 12, sizeof(cl_int),
&image->det.panels[p].min_y);
if ( err != CL_SUCCESS ) {
- ERROR("Couldn't set arg 13: %s\n", clError(err));
+ ERROR("Couldn't set arg 12: %s\n", clError(err));
return;
}
@@ -263,7 +267,7 @@ void get_diffraction_gpu(struct gpu_context *gctx, struct image *image,
/* Setup the OpenCL stuff, create buffers, load the structure factor table */
struct gpu_context *setup_gpu(int no_sfac, struct image *image,
- struct molecule *molecule)
+ struct molecule *molecule, int na, int nb, int nc)
{
struct gpu_context *gctx;
cl_uint nplat;
@@ -274,6 +278,9 @@ struct gpu_context *setup_gpu(int no_sfac, struct image *image,
size_t sfac_size;
float *sfac_ptr;
size_t maxwgsize;
+ size_t sinc_lut_size;
+ cl_image_format fmt;
+ int i;
if ( molecule == NULL ) return NULL;
@@ -332,13 +339,11 @@ struct gpu_context *setup_gpu(int no_sfac, struct image *image,
sfac_size = IDIM*IDIM*IDIM*sizeof(cl_float)*2; /* complex */
sfac_ptr = malloc(sfac_size);
if ( !no_sfac ) {
- int i;
for ( i=0; i<IDIM*IDIM*IDIM; i++ ) {
sfac_ptr[2*i+0] = creal(molecule->reflections[i]);
sfac_ptr[2*i+1] = cimag(molecule->reflections[i]);
}
} else {
- int i;
for ( i=0; i<IDIM*IDIM*IDIM; i++ ) {
sfac_ptr[2*i+0] = 10000.0;
sfac_ptr[2*i+1] = 0.0;
@@ -377,6 +382,67 @@ struct gpu_context *setup_gpu(int no_sfac, struct image *image,
return NULL;
}
+ fmt.image_channel_order = CL_INTENSITY;
+ fmt.image_channel_data_type = CL_FLOAT;
+ sinc_lut_size = SINC_LUT_ELEMENTS*sizeof(cl_float);
+
+ /* Set up sinc LUT for a* direction */
+ gctx->func_a_ptr = malloc(sinc_lut_size);
+ gctx->func_a_ptr[0] = na;
+ for ( i=1; i<SINC_LUT_ELEMENTS; i++ ) {
+ double x, val;
+ x = (double)i/SINC_LUT_ELEMENTS;
+ val = sin(M_PI*na*x)/sin(M_PI*x);
+ gctx->func_a_ptr[i] = val;
+ }
+ gctx->func_a = clCreateImage2D(gctx->ctx,
+ CL_MEM_READ_ONLY | CL_MEM_COPY_HOST_PTR,
+ &fmt, SINC_LUT_ELEMENTS, 1, 0,
+ gctx->func_a_ptr, &err);
+ clSetKernelArg(gctx->kern, 16, sizeof(cl_mem), &gctx->func_a);
+ if ( err != CL_SUCCESS ) {
+ ERROR("Couldn't set arg 16: %s\n", clError(err));
+ return NULL;
+ }
+
+ /* Set up sinc LUT for b* direction */
+ gctx->func_b_ptr = malloc(sinc_lut_size);
+ gctx->func_b_ptr[0] = nb;
+ for ( i=1; i<SINC_LUT_ELEMENTS; i++ ) {
+ double x, val;
+ x = (double)i/SINC_LUT_ELEMENTS;
+ val = sin(M_PI*nb*x)/sin(M_PI*x);
+ gctx->func_b_ptr[i] = val;
+ }
+ gctx->func_b = clCreateImage2D(gctx->ctx,
+ CL_MEM_READ_ONLY | CL_MEM_COPY_HOST_PTR,
+ &fmt, SINC_LUT_ELEMENTS, 1, 0,
+ gctx->func_b_ptr, &err);
+ clSetKernelArg(gctx->kern, 17, sizeof(cl_mem), &gctx->func_b);
+ if ( err != CL_SUCCESS ) {
+ ERROR("Couldn't set arg 17: %s\n", clError(err));
+ return NULL;
+ }
+
+ /* Set up sinc LUT for c* direction */
+ gctx->func_c_ptr = malloc(sinc_lut_size);
+ gctx->func_c_ptr[0] = nc;
+ for ( i=1; i<SINC_LUT_ELEMENTS; i++ ) {
+ double x, val;
+ x = (double)i/SINC_LUT_ELEMENTS;
+ val = sin(M_PI*nc*x)/sin(M_PI*x);
+ gctx->func_c_ptr[i] = val;
+ }
+ gctx->func_c = clCreateImage2D(gctx->ctx,
+ CL_MEM_READ_ONLY | CL_MEM_COPY_HOST_PTR,
+ &fmt, SINC_LUT_ELEMENTS, 1, 0,
+ gctx->func_c_ptr, &err);
+ clSetKernelArg(gctx->kern, 18, sizeof(cl_mem), &gctx->func_c);
+ if ( err != CL_SUCCESS ) {
+ ERROR("Couldn't set arg 18: %s\n", clError(err));
+ return NULL;
+ }
+
STATUS("done\n");
clGetDeviceInfo(dev, CL_DEVICE_MAX_WORK_GROUP_SIZE,
diff --git a/src/diffraction-gpu.h b/src/diffraction-gpu.h
index f3bed8bf..05f393a1 100644
--- a/src/diffraction-gpu.h
+++ b/src/diffraction-gpu.h
@@ -23,10 +23,10 @@ struct gpu_context;
#if HAVE_OPENCL
-extern void get_diffraction_gpu(struct gpu_context *gctx, struct image *image,
- int na, int nb, int nc);
+extern void get_diffraction_gpu(struct gpu_context *gctx, struct image *image);
extern struct gpu_context *setup_gpu(int no_sfac, struct image *image,
- struct molecule *molecule);
+ struct molecule *molecule,
+ int na, int nb, int nc);
extern void cleanup_gpu(struct gpu_context *gctx);
#else
diff --git a/src/indexamajig.c b/src/indexamajig.c
index 5033b73c..22bc2ea4 100644
--- a/src/indexamajig.c
+++ b/src/indexamajig.c
@@ -242,10 +242,10 @@ int main(int argc, char *argv[])
if ( config_gpu ) {
if ( gctx == NULL ) {
gctx = setup_gpu(0, &image,
- image.molecule);
+ image.molecule,
+ 24, 24, 40);
}
- get_diffraction_gpu(gctx, &image,
- 24, 24, 40);
+ get_diffraction_gpu(gctx, &image);
} else {
get_diffraction(&image, 8, 8, 8, 0, 0);
}
diff --git a/src/pattern_sim.c b/src/pattern_sim.c
index 65e020ac..4eee7c57 100644
--- a/src/pattern_sim.c
+++ b/src/pattern_sim.c
@@ -276,9 +276,9 @@ int main(int argc, char *argv[])
if ( config_gpu ) {
if ( gctx == NULL ) {
gctx = setup_gpu(config_nosfac, &image,
- image.molecule);
+ image.molecule, na, nb, nc);
}
- get_diffraction_gpu(gctx, &image, na, nb, nc);
+ get_diffraction_gpu(gctx, &image);
} else {
get_diffraction(&image, na, nb, nc, config_nosfac,
!config_nowater);
generated by cgit v1.2.3 (git 2.25.1) at 2024-06-03 04:33:12 +0000