Push particle size display up to top level

src/diffraction-gpu.c

@@ -140,7 +140,6 @@ void get_diffraction_gpu(struct image *image, int na, int nb, int nc,
 	double ax, ay, az;
 	double bx, by, bz;
 	double cx, cy, cz;
-	double a, b, c, d;
 	float kc;
 	const size_t dims[2] = {1024, 1024};
 	cl_event event_d;
@@ -176,11 +175,6 @@ void get_diffraction_gpu(struct image *image, int na, int nb, int nc,
 	cell[3] = bx;  cell[4] = by;  cell[5] = bz;
 	cell[6] = cx;  cell[7] = cy;  cell[8] = cz;
 
-	cell_get_parameters(image->molecule->cell,
-	                    &a, &b, &c, &d, &d, &d);
-	STATUS("Particle size = %i x %i x %i (=%5.2f x %5.2f x %5.2f nm)\n",
-	       na, nb, nc, na*a/1.0e-9, nb*b/1.0e-9, nc*c/1.0e-9);
-
 	err = clGetPlatformIDs(8, platforms, &nplat);
 	if ( err != CL_SUCCESS ) {
 		ERROR("Couldn't get platform IDs: %i\n", err);

src/diffraction.c

@@ -184,7 +184,6 @@ void get_diffraction(struct image *image, int na, int nb, int nc, int no_sfac)
 	double ax, ay, az;
 	double bx, by, bz;
 	double cx, cy, cz;
-	double a, b, c, d;
 	float kc;
 
 	if ( image->molecule == NULL ) return;
@@ -193,11 +192,6 @@ void get_diffraction(struct image *image, int na, int nb, int nc, int no_sfac)
 		                                  &bx, &by, &bz,
 		                                  &cx, &cy, &cz);
 
-	cell_get_parameters(image->molecule->cell,
-	                    &a, &b, &c, &d, &d, &d);
-	STATUS("Particle size = %i x %i x %i (=%5.2f x %5.2f x %5.2f nm)\n",
-	       na, nb, nc, na*a/1.0e-9, nb*b/1.0e-9, nc*c/1.0e-9);
-
 	/* Allocate (and zero) the "diffraction array" */
 	image->sfacs = calloc(image->width * image->height,
 	                      sizeof(double complex));

src/pattern_sim.c

@@ -256,10 +256,11 @@ int main(int argc, char *argv[])
 	do {
 
 		int na, nb, nc;
+		double a, b, c, d;
 
-		na = 8;//*random()/RAND_MAX + 4;
-		nb = 8;//*random()/RAND_MAX + 4;
-		nc = 16;//*random()/RAND_MAX + 30;
+		na = 8*random()/RAND_MAX + 4;
+		nb = 8*random()/RAND_MAX + 4;
+		nc = 16*random()/RAND_MAX + 30;
 
 		/* Read quaternion from stdin */
 		if ( config_randomquat ) {
@@ -283,6 +284,10 @@ int main(int argc, char *argv[])
 		image.twotheta = NULL;
 		image.hdr = NULL;
 
+		cell_get_parameters(image.molecule->cell, &a, &b, &c, &d, &d, &d);
+		STATUS("Particle size = %i x %i x %i (=%5.2f x %5.2f x %5.2f nm)\n",
+	               na, nb, nc, na*a/1.0e-9, nb*b/1.0e-9, nc*c/1.0e-9);
+
 		if ( config_gpu ) {
 			get_diffraction_gpu(&image, na, nb, nc, config_nosfac);
 		} else {