diff options
| author | Thomas White <taw@physics.org> | 2011-04-29 11:47:16 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:27:24 +0100 |
| commit | 223118e5c152e36f04bf678f54d86d4c4d0d538f (patch) | |
| tree | 2266f612cce74d03b3ffe78557db1b89092f8800 /src/partial_sim.c | |
| parent | c4461bd57014f406113b96b0f100d6f6fac0591a (diff) | |
Refine against reciprocal space cell, not real space
Diffstat (limited to 'src/partial_sim.c')
| -rw-r--r-- | src/partial_sim.c | 4 |
1 files changed, 2 insertions, 2 deletions
diff --git a/src/partial_sim.c b/src/partial_sim.c index 44591b26..53018026 100644 --- a/src/partial_sim.c +++ b/src/partial_sim.c @@ -38,9 +38,9 @@ static void mess_up_cell(UnitCell *cell) double bx, by, bz; double cx, cy, cz; - cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); + cell_get_reciprocal(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); ax += 0.008*ax; - cell_set_cartesian(cell, ax, ay, az, bx, by, bz, cx, cy, cz); + cell_set_reciprocal(cell, ax, ay, az, bx, by, bz, cx, cy, cz); } |