diff options
| -rw-r--r-- | src/cell.c | 63 |
1 files changed, 25 insertions, 38 deletions
@@ -844,9 +844,7 @@ UnitCell *match_cell(UnitCell *cell, UnitCell *template, int verbose, } -/* FIXME: Unify with proper match_cell(), or work out if it's even possible. - * FIXME: Negative vectors are allowable, but keep a right-handed unit cell. - * FIXME: Make sure unit cell is right handed. */ +/* FIXME: Unify with proper match_cell(), or work out if it's even possible. */ UnitCell *match_cell_ab(UnitCell *cell, UnitCell *template) { double ax, ay, az; @@ -855,16 +853,13 @@ UnitCell *match_cell_ab(UnitCell *cell, UnitCell *template) int i; double lengths[3]; int used[3]; - double real_ax, real_ay, real_az; - double real_bx, real_by, real_bz; - double real_cx, real_cy, real_cz; - double params[3][3]; + struct rvec real_a, real_b, real_c; + struct rvec params[3]; double alen, blen, clen; float ltl = 5.0; /* percent */ int have_real_a; int have_real_b; int have_real_c; - UnitCell *new_cell; /* Get the lengths to match */ if ( cell_get_cartesian(template, &ax, &ay, &az, @@ -889,53 +884,43 @@ UnitCell *match_cell_ab(UnitCell *cell, UnitCell *template) lengths[0] = modulus(ax, ay, az); lengths[1] = modulus(bx, by, bz); lengths[2] = modulus(cx, cy, cz); - used[0] = 0; - used[1] = 0; - used[2] = 0; - params[0][0] = ax; params[0][1] = ay; params[0][2] = az; - params[1][0] = bx; params[1][1] = by; params[1][2] = bz; - params[2][0] = cx; params[2][1] = cy; params[2][2] = cz; + used[0] = 0; used[1] = 0; used[2] = 0; + params[0].u = ax; params[0].v = ay; params[0].w = az; + params[1].u = bx; params[1].v = by; params[1].w = bz; + params[2].u = cx; params[2].v = cy; params[2].w = cz; - real_ax = 0.0; real_ay = 0.0; real_az = 0.0; - real_bx = 0.0; real_by = 0.0; real_bz = 0.0; - real_cx = 0.0; real_cy = 0.0; real_cz = 0.0; + real_a.u = 0.0; real_a.v = 0.0; real_a.w = 0.0; + real_b.u = 0.0; real_b.v = 0.0; real_b.w = 0.0; + real_c.u = 0.0; real_c.v = 0.0; real_c.w = 0.0; /* Check each vector against a and b */ have_real_a = 0; have_real_b = 0; for ( i=0; i<3; i++ ) { - if ( within_tolerance(lengths[i], alen, ltl) && !used[i] - && !have_real_a ) + if ( within_tolerance(lengths[i], alen, ltl) + && !used[i] && !have_real_a ) { used[i] = 1; - real_ax = params[i][0]; - real_ay = params[i][1]; - real_az = params[i][2]; + memcpy(&real_a, ¶ms[i], sizeof(struct rvec)); have_real_a = 1; } - if ( within_tolerance(lengths[i], blen, ltl) && !used[i] - && !have_real_b ) + if ( within_tolerance(lengths[i], blen, ltl) + && !used[i] && !have_real_b ) { used[i] = 1; - real_bx = params[i][0]; - real_by = params[i][1]; - real_bz = params[i][2]; + memcpy(&real_b, ¶ms[i], sizeof(struct rvec)); have_real_b = 1; } } /* Have we matched both a and b? */ - if ( !(have_real_a && have_real_b) ) { - return NULL; - } + if ( !(have_real_a && have_real_b) ) return NULL; /* "c" is "the other one" */ have_real_c = 0; for ( i=0; i<3; i++ ) { if ( !used[i] ) { - real_cx = params[i][0]; - real_cy = params[i][1]; - real_cz = params[i][2]; + memcpy(&real_c, ¶ms[i], sizeof(struct rvec)); have_real_c = 1; } } @@ -946,12 +931,14 @@ UnitCell *match_cell_ab(UnitCell *cell, UnitCell *template) return NULL; } - new_cell = cell_new(); - cell_set_cartesian(new_cell, real_ax, real_ay, real_az, - real_bx, real_by, real_bz, - real_cx, real_cy, real_cz); + /* Flip c if not right-handed */ + if ( !right_handed(real_a, real_b, real_c) ) { + real_c.u = -real_c.u; + real_c.v = -real_c.v; + real_c.w = -real_c.w; + } - return new_cell; + return cell_new_from_direct_axes(real_a, real_b, real_c); } |