GPU: Do rotation, other fixes

2 files changed, 53 insertions, 10 deletions

diff --git a/data/diffraction.cl b/data/diffraction.cl
index 5c75d70b..bcdaa726 100644
--- a/data/diffraction.cl
+++ b/data/diffraction.cl
@@ -14,11 +14,43 @@
 #define IDIM (INDMAX*2 +1)
 
 
+float4 quat_rot(float4 q, float4 z)
+{
+	float4 res;
+	float t01, t02, t03, t11, t12, t13, t22, t23, t33;
+
+	t01 = z.x*z.y;
+	t02 = z.x*z.z;
+	t03 = z.x*z.w;
+	t11 = z.y*z.y;
+	t12 = z.y*z.z;
+	t13 = z.y*z.w;
+	t22 = z.z*z.z;
+	t23 = z.z*z.w;
+	t33 = z.w*z.w;
+
+	res.x = (1.0 - 2.0 * (t22 + t33)) * q.x
+	            + (2.0 * (t12 + t03)) * q.y
+	            + (2.0 * (t13 - t02)) * q.z;
+
+	res.y =       (2.0 * (t12 - t03)) * q.x
+	      + (1.0 - 2.0 * (t11 + t33)) * q.y
+	            + (2.0 * (t01 + t23)) * q.z;
+
+	res.z =       (2.0 * (t02 + t13)) * q.x
+	            + (2.0 * (t23 - t01)) * q.y
+	      + (1.0 - 2.0 * (t11 + t22)) * q.z;
+
+	return res;
+}
+
+
 float4 get_q(int x, int y, float cx, float cy, float res, float clen, float k,
-             float *ttp)
+             float *ttp, float4 z)
 {
 	float rx, ry, r;
 	float ttx, tty, tt;
+	float4 q;
 
 	rx = ((float)x - cx)/res;
 	ry = ((float)y - cy)/res;
@@ -31,7 +63,9 @@ float4 get_q(int x, int y, float cx, float cy, float res, float clen, float k,
 
 	*ttp = tt;
 
-	return (float4)(k*sin(ttx), k*sin(tty), k-k*cos(tt), 0.0);
+	q = (float4)(k*sin(ttx), k*sin(tty), k-k*cos(tt), 0.0);
+
+	return quat_rot(q, z);
 }
 
 
@@ -88,7 +122,7 @@ float2 get_sfac(global float2 *sfacs, float16 cell, float4 q)
 kernel void diffraction(global float2 *diff, global float *tt, float k,
                        int w, float cx, float cy,
                        float res, float clen, float16 cell,
-                       global float2 *sfacs)
+                       global float2 *sfacs, float4 z)
 {
 	float ttv;
 	const int x = get_global_id(0);
@@ -96,11 +130,11 @@ kernel void diffraction(global float2 *diff, global float *tt, float k,
 	float f_lattice;
 	float2 f_molecule;
 
-	float4 q = get_q(x, y, cx, cy, res, clen, k, &ttv);
+	float4 q = get_q(x, y, cx, cy, res, clen, k, &ttv, z);
 
 	f_lattice = lattice_factor(cell, q);
 	f_molecule = get_sfac(sfacs, cell, q);
 
-	diff[x+w*y] = f_molecule*f_lattice;
+	diff[x+w*y] = f_molecule * f_lattice;
 	tt[x+w*y] = ttv;
 }
diff --git a/src/diffraction-gpu.c b/src/diffraction-gpu.c
index 4172da3f..a6db1980 100644
--- a/src/diffraction-gpu.c
+++ b/src/diffraction-gpu.c
@@ -128,6 +128,7 @@ void get_diffraction_gpu(struct image *image, int na, int nb, int nc,
 	size_t diff_size;
 	float *diff_ptr;
 	int i;
+	cl_float4 orientation;
 
 	if ( image->molecule == NULL ) return;
 
@@ -156,7 +157,10 @@ void get_diffraction_gpu(struct image *image, int na, int nb, int nc,
 		ERROR("Couldn't get platform IDs: %i\n", err);
 		return;
 	}
-	STATUS("%i platforms\n", nplat);
+	if ( nplat == 0 ) {
+		ERROR("Couldn't find at least one platform!\n");
+		return;
+	}
 	prop[0] = CL_CONTEXT_PLATFORM;
 	prop[1] = (cl_context_properties)platforms[0];
 	prop[2] = 0;
@@ -226,18 +230,24 @@ void get_diffraction_gpu(struct image *image, int na, int nb, int nc,
 	/* Calculate wavelength */
 	kc = 1.0/image->lambda;  /* Centre value */
 
+	/* Orientation */
+	orientation[0] = image->orientation.w;
+	orientation[1] = image->orientation.x;
+	orientation[2] = image->orientation.y;
+	orientation[3] = image->orientation.z;
+
 	clSetKernelArg(kern, 0, sizeof(cl_mem), &diff);
 	clSetKernelArg(kern, 1, sizeof(cl_mem), &tt);
 	clSetKernelArg(kern, 2, sizeof(cl_float), &kc);
 	clSetKernelArg(kern, 3, sizeof(cl_int), &image->width);
 	clSetKernelArg(kern, 4, sizeof(cl_float), &image->det.panels[0].cx);
 	clSetKernelArg(kern, 5, sizeof(cl_float), &image->det.panels[0].cy);
-	clSetKernelArg(kern, 6, sizeof(cl_float), &image->resolution);
-	clSetKernelArg(kern, 7, sizeof(cl_float), &image->camera_len);
+	clSetKernelArg(kern, 6, sizeof(cl_float), &image->det.panels[0].res);
+	clSetKernelArg(kern, 7, sizeof(cl_float), &image->det.panels[0].clen);
 	clSetKernelArg(kern, 8, sizeof(cl_float16), &cell);
 	clSetKernelArg(kern, 9, sizeof(cl_mem), &sfacs);
+	clSetKernelArg(kern, 10, sizeof(cl_float4), &orientation);
 
-	STATUS("Running...\n");
 	err = clEnqueueNDRangeKernel(cq, kern, 2, NULL, dims, NULL,
 	                             0, NULL, NULL);
 	if ( err != CL_SUCCESS ) {
@@ -257,7 +267,6 @@ void get_diffraction_gpu(struct image *image, int na, int nb, int nc,
 		ERROR("Couldn't map tt buffer\n");
 		return;
 	}
-	STATUS("Done!\n");
 
 	image->sfacs = calloc(image->width * image->height,
 	                      sizeof(double complex));