Commit 9ade5907 authored by Thomas White's avatar Thomas White
Browse files

partial_sim: Split off mess_up_cell()

parent dc0e8347
......@@ -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 */
......
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