aboutsummaryrefslogtreecommitdiff
path: root/src/ewald.c
diff options
context:
space:
mode:
authorThomas White <taw@physics.org>2009-11-13 17:13:11 +0100
committerThomas White <taw@physics.org>2009-11-13 17:13:11 +0100
commit26bf7df5817d1df238698dc8f63e4543e746c7c1 (patch)
tree8be24b25c07844dbb143d8376cbbe6343467ef5e /src/ewald.c
parentebe633dab856ae1ea857a3c07c6f284c30899874 (diff)
Solid angle stuff
Diffstat (limited to 'src/ewald.c')
-rw-r--r--src/ewald.c6
1 files changed, 6 insertions, 0 deletions
diff --git a/src/ewald.c b/src/ewald.c
index d543d98a..5be65644 100644
--- a/src/ewald.c
+++ b/src/ewald.c
@@ -30,6 +30,9 @@ void get_ewald(struct image *image)
image->qvecs = malloc(image->width * image->height
* sizeof(struct threevec));
+ image->twotheta = malloc(image->width * image->height
+ * sizeof(double));
+
for ( x=0; x<image->width; x++ ) {
for ( y=0; y<image->height; y++ ) {
@@ -50,9 +53,12 @@ void get_ewald(struct image *image)
qy = k * sin(twothetay);
qz = k - k * cos(twotheta);
+ /* FIXME: Rotate vector here */
+
image->qvecs[x + image->width*y].u = qx;
image->qvecs[x + image->width*y].v = qy;
image->qvecs[x + image->width*y].w = qz;
+ image->twotheta[x + image->width*y] = twotheta;
}
}