diff options
| -rw-r--r-- | src/partial_sim.c | 20 |
1 files changed, 14 insertions, 6 deletions
diff --git a/src/partial_sim.c b/src/partial_sim.c index f1fcfc5b..824b1b5d 100644 --- a/src/partial_sim.c +++ b/src/partial_sim.c @@ -31,6 +31,18 @@ #include "stream.h" + +static void mess_up_cell(UnitCell *cell) +{ + double ax, ay, az; + double bx, by, bz; + double cx, cy, cz; + + cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); + ax += 0.01 * ax; + cell_set_cartesian(cell, ax, ay, az, bx, by, bz, cx, cy, cz); +} + /* For each reflection in "partial", fill in what the intensity would be * according to "full" */ static void calculate_partials(RefList *partial, double osf, @@ -97,7 +109,6 @@ int main(int argc, char *argv[]) RefList *full; char *sym = NULL; UnitCell *cell = NULL; - UnitCell *rcell; struct quaternion orientation; struct image image; FILE *ofh; @@ -240,11 +251,8 @@ int main(int argc, char *argv[]) write_chunk(ofh, &image, STREAM_INTEGRATED); reflist_free(image.reflections); - /* Rotate the cell by a tiny amount */ - rcell = rotate_cell(image.indexed_cell, - deg2rad(0.2), deg2rad(0.0), deg2rad(0.0)); - cell_free(image.indexed_cell); - image.indexed_cell = rcell; + /* Alter the cell by a tiny amount */ + mess_up_cell(image.indexed_cell); image.filename = "(simulated 2)"; /* Write another chunk */ |