diff options
| author | Thomas White <taw27@cam.ac.uk> | 2008-11-10 13:26:45 +0000 |
|---|---|---|
| committer | Thomas White <taw27@cam.ac.uk> | 2008-11-10 13:26:45 +0000 |
| commit | 60e003f6f6007cab0a99164080637dcbe2fc9bf8 (patch) | |
| tree | cd6a505e3ac5c95f336f6d1fd2e7a2062fd899fd | |
| parent | cd6e6ec86756756a5cbe8138c79e7d4c7bd3dc3a (diff) | |
Intelligently choose maximum resolution for generating reflections
| -rw-r--r-- | src/reflections.c | 14 |
1 files changed, 9 insertions, 5 deletions
diff --git a/src/reflections.c b/src/reflections.c index 3a8c271..4809438 100644 --- a/src/reflections.c +++ b/src/reflections.c @@ -222,13 +222,17 @@ ReflectionList *reflection_list_from_cell(Basis *basis) { signed int h, k, l; int max_order_a, max_order_b, max_order_c; - max_res = 20e9; - ordered = reflectionlist_new(); - max_order_a = max_res/modulus(basis->a.x, basis->a.y, basis->a.z); - max_order_b = max_res/modulus(basis->b.x, basis->b.y, basis->b.z); - max_order_c = max_res/modulus(basis->c.x, basis->c.y, basis->c.z); + max_res = 21e9; + do { + max_order_a = max_res/modulus(basis->a.x, basis->a.y, basis->a.z); + max_order_b = max_res/modulus(basis->b.x, basis->b.y, basis->b.z); + max_order_c = max_res/modulus(basis->c.x, basis->c.y, basis->c.z); + max_res -= 1e9; + } while ( (max_order_a * max_order_b * max_order_c * 8) > 1e4 ); + printf("Selected maximum resolution %8.5f nm^-1\n", max_res/1e9); + for ( h=-max_order_a; h<=max_order_a; h++ ) { for ( k=-max_order_b; k<=max_order_b; k++ ) { for ( l=-max_order_c; l<=max_order_c; l++ ) { |