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-rw-r--r--src/diffraction.c62
-rw-r--r--src/pattern_sim.c84
2 files changed, 89 insertions, 57 deletions
diff --git a/src/diffraction.c b/src/diffraction.c
index 5a936809..93674f52 100644
--- a/src/diffraction.c
+++ b/src/diffraction.c
@@ -361,31 +361,30 @@ static double molecule_factor(const double *intensities, const double *phases,
}
-
-static void diffraction_at_k(struct image *image, const double *intensities,
- const double *phases, const unsigned char *flags,
- UnitCell *cell, GradientMethod m,
- const SymOpList *sym, double k,
- double ax, double ay, double az,
- double bx, double by, double bz,
- double cx, double cy, double cz,
- double *lut_a, double *lut_b, double *lut_c,
- double weight)
+static void diffraction_panel(struct image *image, const double *intensities,
+ const double *phases, const unsigned char *flags,
+ UnitCell *cell, GradientMethod m,
+ const SymOpList *sym, double k,
+ double ax, double ay, double az,
+ double bx, double by, double bz,
+ double cx, double cy, double cz,
+ double *lut_a, double *lut_b, double *lut_c,
+ int pn, double weight)
{
- unsigned int fs, ss;
+ int fs, ss;
const int nxs = 4;
const int nys = 4;
+ struct panel *p = &image->det->panels[pn];
weight /= nxs*nys;
- for ( fs=0; fs<image->width; fs++ ) {
- for ( ss=0; ss<image->height; ss++ ) {
+ for ( ss=0; ss<p->h; ss++ ) {
+ for ( fs=0; fs<p->w; fs++ ) {
int idx;
double f_lattice, I_lattice;
double I_molecule;
struct rvec q;
- double twotheta;
int xs, ys;
float xo, yo;
@@ -395,7 +394,7 @@ static void diffraction_at_k(struct image *image, const double *intensities,
xo = (1.0/nxs) * xs;
yo = (1.0/nys) * ys;
- q = get_q(image, fs+xo, ss+yo, &twotheta, k);
+ q = get_q_for_panel(p, fs+xo, ss+yo, NULL, k);
f_lattice = lattice_factor(q, ax, ay, az,
bx, by, bz,
@@ -411,14 +410,33 @@ static void diffraction_at_k(struct image *image, const double *intensities,
I_lattice = pow(f_lattice, 2.0);
- idx = fs + image->width*ss;
- image->data[idx] += I_lattice * I_molecule * weight;
- image->twotheta[idx] = twotheta;
+ idx = fs + p->w*ss;
+ image->dp[pn][idx] += I_lattice * I_molecule * weight;
}
}
}
- progress_bar(fs, image->width-1, "Calculating diffraction");
+ progress_bar(ss, p->h-1, "Calculating diffraction");
+ }
+}
+
+
+static void diffraction_at_k(struct image *image, const double *intensities,
+ const double *phases, const unsigned char *flags,
+ UnitCell *cell, GradientMethod m,
+ const SymOpList *sym, double k,
+ double ax, double ay, double az,
+ double bx, double by, double bz,
+ double cx, double cy, double cz,
+ double *lut_a, double *lut_b, double *lut_c,
+ double weight)
+{
+ int i;
+
+ for ( i=0; i<image->det->n_panels; i++ ) {
+ diffraction_panel(image, intensities, phases, flags, cell, m,
+ sym, k, ax, ay, az, bx, by, bz, cx, cy, cz,
+ lut_a, lut_b, lut_c, i, weight);
}
}
@@ -710,12 +728,6 @@ void get_diffraction(struct image *image, int na, int nb, int nc,
cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz);
- /* Allocate (and zero) the "diffraction array" */
- image->data = calloc(image->width * image->height, sizeof(float));
-
- /* Needed later for Lorentz calculation */
- image->twotheta = malloc(image->width * image->height * sizeof(double));
-
lut_a = get_sinc_lut(na, no_fringes);
lut_b = get_sinc_lut(nb, no_fringes);
lut_c = get_sinc_lut(nc, no_fringes);
diff --git a/src/pattern_sim.c b/src/pattern_sim.c
index bd97ead7..f724057e 100644
--- a/src/pattern_sim.c
+++ b/src/pattern_sim.c
@@ -249,8 +249,7 @@ int main(int argc, char *argv[])
int c;
struct image image;
struct gpu_context *gctx = NULL;
- struct image *powder;
- float *powder_data;
+ struct image powder;
char *intfile = NULL;
double *intensities;
char *rval;
@@ -293,6 +292,7 @@ int main(int argc, char *argv[])
double bandwidth = 0.01;
double photon_energy = 9000.0;
struct beam_params beam;
+ int i;
/* Long options */
const struct option longopts[] = {
@@ -667,7 +667,21 @@ int main(int argc, char *argv[])
/* Initialise stuff */
image.filename = NULL;
image.features = NULL;
- image.flags = NULL;
+ image.bad = NULL;
+ image.dp = malloc(image.det->n_panels*sizeof(float *));
+ if ( image.dp == NULL ) {
+ ERROR("Failed to allocate data\n");
+ return 1;
+ }
+ for ( i=0; i<image.det->n_panels; i++ ) {
+ image.dp[i] = calloc(image.det->panels[i].w *
+ image.det->panels[i].h,
+ sizeof(float));
+ if ( image.dp[i] == NULL ) {
+ ERROR("Failed to allocate data\n");
+ return 1;
+ }
+ }
rng = gsl_rng_alloc(gsl_rng_mt19937);
if ( config_random ) {
@@ -679,12 +693,23 @@ int main(int argc, char *argv[])
gsl_rng_set(rng, seed);
}
- powder = calloc(1, sizeof(struct image));
- powder->width = image.width;
- powder->height = image.height;
- powder->det = image.det;
- powder_data = calloc(image.width*image.height, sizeof(float));
- powder->data = powder_data;
+ powder.width = image.width;
+ powder.height = image.height;
+ powder.det = image.det;
+ powder.dp = malloc(image.det->n_panels*sizeof(float *));
+ if ( powder.dp == NULL ) {
+ ERROR("Failed to allocate powder data\n");
+ return 1;
+ }
+ for ( i=0; i<image.det->n_panels; i++ ) {
+ powder.dp[i] = calloc(image.det->panels[i].w *
+ image.det->panels[i].h,
+ sizeof(float));
+ if ( powder.dp[i] == NULL ) {
+ ERROR("Failed to allocate powder data\n");
+ return 1;
+ }
+ }
/* Splurge a few useful numbers */
STATUS("Simulation parameters:\n");
@@ -732,6 +757,7 @@ int main(int argc, char *argv[])
int na, nb, nc;
double a, b, c, d;
UnitCell *cell;
+ int err = 0;
if ( random_size ) {
@@ -825,10 +851,6 @@ int main(int argc, char *argv[])
}
- /* Ensure no residual information */
- image.data = NULL;
- image.twotheta = NULL;
-
cell_get_parameters(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",
@@ -836,8 +858,6 @@ int main(int argc, char *argv[])
if ( config_gpu ) {
- int err;
-
if ( gctx == NULL ) {
gctx = setup_gpu(config_nosfac,
intensities, flags, sym_str,
@@ -845,13 +865,12 @@ int main(int argc, char *argv[])
}
err = get_diffraction_gpu(gctx, &image, na, nb, nc,
cell, no_fringes);
- if ( err ) image.data = NULL;
} else {
get_diffraction(&image, na, nb, nc, intensities, phases,
flags, cell, grad, sym, no_fringes);
}
- if ( image.data == NULL ) {
+ if ( err ) {
ERROR("Diffraction calculation failed.\n");
done = 1;
goto skip;
@@ -862,18 +881,23 @@ int main(int argc, char *argv[])
if ( powder_fn != NULL ) {
- int x, y, w;
+ int pn;
- w = image.width;
+ for ( pn=0; pn<image.det->n_panels; pn++ ) {
+
+ size_t w, i;
+
+ w = image.det->panels[pn].w
+ * image.det->panels[pn].h;
+
+ for ( i=0; i<w; i++ ) {
+ powder.dp[pn][i] += (double)image.dp[pn][i];
+ }
- for ( x=0; x<image.width; x++ ) {
- for ( y=0; y<image.height; y++ ) {
- powder->data[x+w*y] += (double)image.data[x+w*y];
- }
}
if ( !(ndone % 10) ) {
- hdf5_write_image(powder_fn, powder, NULL);
+ hdf5_write_image(powder_fn, &powder, NULL);
}
}
@@ -895,10 +919,6 @@ int main(int argc, char *argv[])
}
- /* Clean up */
- free(image.data);
- free(image.twotheta);
-
cell_free(cell);
skip:
@@ -909,18 +929,18 @@ skip:
} while ( !done );
if ( powder_fn != NULL ) {
- hdf5_write_image(powder_fn, powder, NULL);
+ hdf5_write_image(powder_fn, &powder, NULL);
}
if ( gctx != NULL ) {
cleanup_gpu(gctx);
}
- free(image.det->panels);
+ for ( i=0; i<image.det->n_panels; i++ ) {
+ free(powder.dp[i]);
+ }
free(intfile);
free(image.det);
- free(powder->data);
- free(powder);
cell_free(input_cell);
free(intensities);
free(outfile);
generated by cgit v1.2.3 (git 2.25.1) at 2024-11-18 20:32:57 +0000