From e8de19bdf531faa2e759ffd40fa54b033f2936d5 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Mon, 8 Mar 2010 18:45:47 +0100 Subject: Fix a serious problem with the cartesian unit cell transformation --- src/cell.c | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/cell.c b/src/cell.c index 6054bf04..fb621911 100644 --- a/src/cell.c +++ b/src/cell.c @@ -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); -- cgit v1.2.3