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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 /src
parent4e172a34adca99d71a22aa4bcaccf0dd6a374400 (diff)
pattern_sim: Add point groups 4 and 422 for GPU
Diffstat (limited to 'src')
-rw-r--r--src/diffraction-gpu.c40
1 files changed, 34 insertions, 6 deletions
diff --git a/src/diffraction-gpu.c b/src/diffraction-gpu.c
index ff4f2414..1ed008e8 100644
--- a/src/diffraction-gpu.c
+++ b/src/diffraction-gpu.c
@@ -434,24 +434,52 @@ struct gpu_context *setup_gpu(int no_sfac,
free(intensities_ptr);
if ( sym != NULL ) {
+
+ /* Triclinic */
if ( strcmp(sym, "1") == 0 ) {
strncat(cflags, "-DPG1 ", 511-strlen(cflags));
} else if ( strcmp(sym, "-1") == 0 ) {
strncat(cflags, "-DPG1BAR ", 511-strlen(cflags));
- } else if ( strcmp(sym, "6/mmm") == 0 ) {
- strncat(cflags, "-DPG6MMM ", 511-strlen(cflags));
+
+ /* Monoclinic */
+ /* FIXME: 2, 2/m, (m)*/
+
+ /* Orthorhombic */
+ } else if ( strcmp(sym, "mmm") == 0 ) {
+ strncat(cflags, "-DPGMMM ", 511-strlen(cflags));
+ /* FIXME: 222, mmm, (mm2) */
+
+ /* Tetragonal */
+ } else if ( strcmp(sym, "4") == 0 ) {
+ strncat(cflags, "-DPG4 ", 511-strlen(cflags));
+ } else if ( strcmp(sym, "422") == 0 ) {
+ strncat(cflags, "-DPG422 ", 511-strlen(cflags));
+ /* FIXME: 4/m, 4/mmm, (-42m, -4m2, -4, 4mm) */
+
+ /* Trigonal (rhombohedral) */
+ /* FIXME: 3, 32, -3m, (3m) */
+
+ /* Trigonal (hexagonal) */
+ } else if ( strcmp(sym, "321_H") == 0 ) {
+ strncat(cflags, "-DPG321H ", 511-strlen(cflags));
+ /* FIXME: 3, -3, 312, -31m -3m1, (3m1, 31m) */
+
+ /* Hexagonal */
} else if ( strcmp(sym, "6") == 0 ) {
strncat(cflags, "-DPG6 ", 511-strlen(cflags));
} else if ( strcmp(sym, "6/m") == 0 ) {
strncat(cflags, "-DPG6M ", 511-strlen(cflags));
- } else if ( strcmp(sym, "mmm") == 0 ) {
- strncat(cflags, "-DPGMMM ", 511-strlen(cflags));
+ } else if ( strcmp(sym, "6/mmm") == 0 ) {
+ strncat(cflags, "-DPG6MMM ", 511-strlen(cflags));
+ /* FIXME: 622, (-6, -6m2, -62m) */
+
+ /* Cubic */
} else if ( strcmp(sym, "23") == 0 ) {
strncat(cflags, "-DPG23 ", 511-strlen(cflags));
} else if ( strcmp(sym, "m-3") == 0 ) {
strncat(cflags, "-DPGM3 ", 511-strlen(cflags));
- } else if ( strcmp(sym, "321_H") == 0 ) {
- strncat(cflags, "-DPG321H ", 511-strlen(cflags));
+ /* FIXME: 432, m-3m, (-43m) */
+
} else {
ERROR("Sorry! Point group '%s' is not currently"
" supported on the GPU."