diff options
Diffstat (limited to 'src/cell.c')
| -rw-r--r-- | src/cell.c | 26 |
1 files changed, 22 insertions, 4 deletions
@@ -188,7 +188,8 @@ UnitCell *cell_new_from_parameters(double a, double b, double c, } -UnitCell *cell_new_from_axes(struct rvec as, struct rvec bs, struct rvec cs) +UnitCell *cell_new_from_reciprocal_axes(struct rvec as, struct rvec bs, + struct rvec cs) { UnitCell *cell; @@ -205,6 +206,23 @@ UnitCell *cell_new_from_axes(struct rvec as, struct rvec bs, struct rvec cs) } +UnitCell *cell_new_from_direct_axes(struct rvec a, struct rvec b, struct rvec c) +{ + UnitCell *cell; + + cell = cell_new(); + if ( cell == NULL ) return NULL; + + cell->ax = a.u; cell->ay = a.v; cell->az = a.w; + cell->bx = b.u; cell->by = b.v; cell->bz = b.w; + cell->cx = c.u; cell->cy = c.v; cell->cz = c.w; + + cell->rep = CELL_REP_CART; + + return cell; +} + + UnitCell *cell_new_from_cell(UnitCell *orig) { UnitCell *new; @@ -807,9 +825,9 @@ UnitCell *match_cell(UnitCell *cell, UnitCell *template, int verbose, if ( fom3 < best_fom ) { if ( new_cell != NULL ) free(new_cell); - new_cell = cell_new_from_axes(cand[0][i].vec, - cand[1][j].vec, - cand[2][k].vec); + new_cell = cell_new_from_reciprocal_axes( + cand[0][i].vec, cand[1][j].vec, + cand[2][k].vec); best_fom = fom3; } |