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authorThomas White <taw@physics.org>2011-08-03 12:13:42 +0200
committerThomas White <taw@physics.org>2012-02-22 15:27:35 +0100
commit991b76fd55c9953d1e48886b6bb1d1979b1f54f9 (patch)
tree6bc4789f581375fe1990bec6390cd909450c0b29
parentbca7a90bc0bb8e5aecbbdd946e950bcaa24f1c77 (diff)
Fix silly mistakes
-rw-r--r--src/reax.c42
1 files changed, 21 insertions, 21 deletions
diff --git a/src/reax.c b/src/reax.c
index 20e8c94c..a50be37e 100644
--- a/src/reax.c
+++ b/src/reax.c
@@ -46,33 +46,33 @@ struct reax_private
static double check_dir(struct dvec *dir, ImageFeatureList *flist, double modv,
- double pmax, double *fft_in, fftw_complex *fft_out,
- fftw_plan plan)
+ int nel, double pmax, double *fft_in,
+ fftw_complex *fft_out, fftw_plan plan)
{
- int n, i, v;
- double *vals;
+ int n, i;
- n = image_feature_count(flist);
+ for ( i=0; i<nel; i++ ) {
+ fft_in[i] = 0.0;
+ }
- vals = malloc(n*sizeof(double));
- v = 0;
+ n = image_feature_count(flist);
for ( i=0; i<n; i++ ) {
struct imagefeature *f;
+ double val;
+ int idx;
f = image_get_feature(flist, i);
if ( f == NULL ) continue;
- vals[v] = f->rx*dir->x + f->ry*dir->y + f->rz*dir->z;
+ val = f->rx*dir->x + f->ry*dir->y + f->rz*dir->z;
- v++; /* Yuk, yuk, yuk */
+ idx = nel/2 + nel*val/(2.0*pmax);
+ fft_in[idx]++;
}
-
-
-
- free(vals);
+ fftw_execute(plan);
return 0.0;
}
@@ -93,14 +93,14 @@ void reax_index(IndexingPrivate *pp, struct image *image, UnitCell *cell)
double *fft_in;
fftw_complex *fft_out;
fftw_plan plan;
- const double cellmax = 50.0e9; /* 50 nm max cell size */
+ const double cellmax = 50.0e-9; /* 50 nm max cell size */
assert(pp->indm == INDEXING_REAX);
p = (struct reax_private *)pp;
- cell_get_reciprocal(image->indexed_cell, &asx, &asy, &asz,
- &bsx, &bsy, &bsz,
- &csx, &csy, &csz);
+ cell_get_reciprocal(cell, &asx, &asy, &asz,
+ &bsx, &bsy, &bsz,
+ &csx, &csy, &csz);
mod_as = modulus(asx, asy, asz);
n = image_feature_count(image->features);
@@ -132,7 +132,7 @@ void reax_index(IndexingPrivate *pp, struct image *image, UnitCell *cell)
double new_fom;
new_fom = check_dir(&p->directions[i], image->features, mod_as,
- pmax, fft_in, fft_out, plan);
+ nel, pmax, fft_in, fft_out, plan);
if ( new_fom > fom ) {
fom = new_fom;
dx = p->directions[i].x;
@@ -186,13 +186,13 @@ IndexingPrivate *reax_prepare()
v = (double)vi/samp;
/* Uniform sampling of a hemisphere */
- th = 2.0 * M_PI * u;
- ph = acos(v);
+ th = 2.0 * M_PI * u; /* "Longitude" */
+ ph = acos(v); /* "Latitude" */
dir = &priv->directions[ui + vi*samp];
dir->x = cos(th) * sin(ph);
- dir->y = sin(th) * sin(th);
+ dir->y = sin(th) * sin(ph);
dir->z = cos(ph);
}