diff options
Diffstat (limited to 'src/cell.c')
| -rw-r--r-- | src/cell.c | 111 |
1 files changed, 111 insertions, 0 deletions
@@ -844,6 +844,117 @@ 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. */ +UnitCell *match_cell_ab(UnitCell *cell, UnitCell *template) +{ + double ax, ay, az; + double bx, by, bz; + double cx, cy, cz; + 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]; + 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, + &bx, &by, &bz, + &cx, &cy, &cz) ) + { + ERROR("Couldn't get cell for template.\n"); + return NULL; + } + alen = modulus(ax, ay, az); + blen = modulus(bx, by, bz); + clen = modulus(cx, cy, cz); + + /* Get the lengths from the cell and turn them into anonymous vectors */ + if ( cell_get_cartesian(cell, &ax, &ay, &az, + &bx, &by, &bz, + &cx, &cy, &cz) ) + { + ERROR("Couldn't get cell.\n"); + return NULL; + } + 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; + + 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; + + /* 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 ) + { + used[i] = 1; + real_ax = params[i][0]; + real_ay = params[i][1]; + real_az = params[i][2]; + have_real_a = 1; + } + 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]; + have_real_b = 1; + } + } + + /* Have we matched both a and b? */ + 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]; + have_real_c = 1; + } + } + + if ( !have_real_c ) { + ERROR("Huh? Couldn't find the third vector.\n"); + ERROR("Matches: %i %i %i\n", used[0], used[1], used[2]); + 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); + + return new_cell; +} + + /* Return sin(theta)/lambda = 1/2d. Multiply by two if you want 1/d */ double resolution(UnitCell *cell, signed int h, signed int k, signed int l) { |