diff options
author | Thomas White <taw@physics.org> | 2010-03-08 18:45:47 +0100 |
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committer | Thomas White <taw@physics.org> | 2010-03-08 18:45:47 +0100 |
commit | e8de19bdf531faa2e759ffd40fa54b033f2936d5 (patch) | |
tree | 160052bc38fbfac289201a5a693518762c66378f /src | |
parent | b0d9e336b936e730296d3219069fb07f629eb6b0 (diff) |
Fix a serious problem with the cartesian unit cell transformation
Diffstat (limited to 'src')
-rw-r--r-- | src/cell.c | 6 |
1 files changed, 3 insertions, 3 deletions
@@ -49,9 +49,9 @@ static void cell_update_cartesian(UnitCell *cell) cell->bz = 0.0; tmp = cos(cell->alpha)*cos(cell->alpha) - - cos(cell->beta)*cos(cell->beta) - - cos(cell->gamma)*cos(cell->gamma) - + 2.0*cos(cell->alpha)*cos(cell->beta)*cos(cell->gamma); + + cos(cell->beta)*cos(cell->beta) + + cos(cell->gamma)*cos(cell->gamma) + - 2.0*cos(cell->alpha)*cos(cell->beta)*cos(cell->gamma); V = cell->a * cell->b * cell->c * sqrt(1.0 - tmp); cosalphastar = cos(cell->beta)*cos(cell->gamma) - cos(cell->alpha); |