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authorThomas White <taw@physics.org>2014-01-23 11:14:29 +0100
committerThomas White <taw@physics.org>2014-01-23 11:14:29 +0100
commit3776f8cbfd41798a1591a1a5a337fffef3322bd5 (patch)
tree1fefb6c27f3438bacb3a1cdcc63ba679ed3b489e /data/diffraction.cl
parent4e172a34adca99d71a22aa4bcaccf0dd6a374400 (diff)
pattern_sim: Add point groups 4 and 422 for GPU
Diffstat (limited to 'data/diffraction.cl')
-rw-r--r--data/diffraction.cl18
1 files changed, 18 insertions, 0 deletions
diff --git a/data/diffraction.cl b/data/diffraction.cl
index 78cf1cf4..76c6b9d9 100644
--- a/data/diffraction.cl
+++ b/data/diffraction.cl
@@ -171,6 +171,24 @@ float molecule_factor(global float *intensities, global float *flags,
val += lookup_flagged_intensity(intensities, flags, h, k, -l);
#endif /* PGMMM */
+ #ifdef PG4
+ val += lookup_flagged_intensity(intensities, flags, -k, h, l);
+ val += lookup_flagged_intensity(intensities, flags, h, k, l);
+ val += lookup_flagged_intensity(intensities, flags, -h, -k, l);
+ val += lookup_flagged_intensity(intensities, flags, k, -h, l);
+ #endif /* PG4 */
+
+ #ifdef PG422
+ val += lookup_flagged_intensity(intensities, flags, -k, h, l);
+ val += lookup_flagged_intensity(intensities, flags, -h, k, l);
+ val += lookup_flagged_intensity(intensities, flags, h, k, l);
+ val += lookup_flagged_intensity(intensities, flags, -h, -k, l);
+ val += lookup_flagged_intensity(intensities, flags, -k, -h, -l);
+ val += lookup_flagged_intensity(intensities, flags, k, h, -l);
+ val += lookup_flagged_intensity(intensities, flags, k, -h, -l);
+ val += lookup_flagged_intensity(intensities, flags, h, -k, -l);
+ #endif /* PG422 */
+
#ifdef PG321H
val += lookup_flagged_intensity(intensities, flags, h, k, l);
val += lookup_flagged_intensity(intensities, flags, i, h, l);