diff options
Diffstat (limited to 'libcrystfel')
| -rw-r--r-- | libcrystfel/src/cell-utils.c | 100 | ||||
| -rw-r--r-- | libcrystfel/src/symmetry.c | 1 |
2 files changed, 41 insertions, 60 deletions
diff --git a/libcrystfel/src/cell-utils.c b/libcrystfel/src/cell-utils.c index 776526aa..b5d8f017 100644 --- a/libcrystfel/src/cell-utils.c +++ b/libcrystfel/src/cell-utils.c @@ -263,65 +263,61 @@ int bravais_lattice(UnitCell *cell) } +static UnitCellTransformation *tfn_identity() +{ +} + + +static void *tfn_combine(UnitCellTransformation *t, + double *na, double *nb, double *nc) +{ +} + + +static double *v(double a, double b, double c) +{ + double *vec = malloc(3*sizeof(double)); + if ( vec == NULL ) return NULL; + vec[0] = a; vec[1] = b; vec[2] = c; + return vec; +} + + static UnitCellTransformation *uncentering_transformation(UnitCell *in) { UnitCellTransformation *t; - double ax, ay, az; - double bx, by, bz; - double cx, cy, cz; - double nax, nay, naz; - double nbx, nby, nbz; - double ncx, ncy, ncz; const double OT = 1.0/3.0; const double TT = 2.0/3.0; const double H = 0.5; LatticeType lt; char ua, cen; - cell_get_cartesian(in, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); lt = cell_get_lattice_type(in); ua = cell_get_unique_axis(in); cen = cell_get_centering(in); + t = tfn_identity(); + if ( t == NULL ) return NULL; + if ( (ua == 'a') || (cen == 'A') ) { - double tx, ty, tz; - tx = ax; ty = ay; tz = az; - ax = cx; ay = cy; az = cz; - cx = -tx; cy = -ty; cz = -tz; + tfn_combine(t, v(0,0,1), v(0,1,0), v(-1,0,0)); if ( cen == 'A' ) cen = 'C'; - ua = 'c'; } if ( (ua == 'b') || (cen == 'B') ) { - double tx, ty, tz; - tx = bx; ty = by; tz = bz; - bx = cx; by = cy; bz = cz; - cx = -tx; cy = -ty; cz = -tz; + tfn_combine(t, v(1,0,0), v(0,0,1), v(0,-1,0)); if ( cen == 'B' ) cen = 'C'; - ua = 'c'; } switch ( cen ) { case 'P' : case 'R' : - nax = ax; nay = ay; naz = az; - nbx = bx; nby = by; nbz = bz; - ncx = cx; ncy = cy; ncz = cz; /* Identity */ - cell_set_lattice_type(cell, lt); - cell_set_centering(cell, cen); /* P->P, R->R */ break; case 'I' : - nax = - H*ax + H*bx + H*cx; - nay = - H*ay + H*by + H*cy; - naz = - H*az + H*bz + H*cz; - nbx = H*ax - H*bx + H*cx; - nby = H*ay - H*by + H*cy; - nbz = H*az - H*bz + H*cz; - ncx = H*ax + H*bx - H*cx; - ncy = H*ay + H*by - H*cy; - ncz = H*az + H*bz - H*cz; + tfn_combine(t, v(-H,H,H), v(H,-H,H), v(H,H,-H)); + /* FIXME: How to handle the change of lattice type? */ if ( lt == L_CUBIC ) { cell_set_lattice_type(cell, L_RHOMBOHEDRAL); cell_set_centering(cell, 'R'); @@ -333,15 +329,7 @@ static UnitCellTransformation *uncentering_transformation(UnitCell *in) break; case 'F' : - nax = 0*ax + H*bx + H*cx; - nay = 0*ay + H*by + H*cy; - naz = 0*az + H*bz + H*cz; - nbx = H*ax + 0*bx + H*cx; - nby = H*ay + 0*by + H*cy; - nbz = H*az + 0*bz + H*cz; - ncx = H*ax + H*bx + 0*cx; - ncy = H*ay + H*by + 0*cy; - ncz = H*az + H*bz + 0*cz; + tfn_combine(t, v(0,H,H), v(H,0,H), v(H,H,0)); if ( lt == L_CUBIC ) { cell_set_lattice_type(cell, L_RHOMBOHEDRAL); cell_set_centering(cell, 'R'); @@ -354,30 +342,13 @@ static UnitCellTransformation *uncentering_transformation(UnitCell *in) break; case 'C' : - nax = H*ax + H*bx + 0*cx; - nay = H*ay + H*by + 0*cy; - naz = H*az + H*bz + 0*cz; - nbx = -H*ax + H*bx + 0*cx; - nby = -H*ay + H*by + 0*cy; - nbz = -H*az + H*bz + 0*cz; - ncx = 0*ax + 0*bx + 1*cx; - ncy = 0*ay + 0*by + 1*cy; - ncz = 0*az + 0*bz + 1*cz; + tfn_combine(t, v(H,H,0), v(-H,H,0), v(0,0,1)); cell_set_lattice_type(cell, L_MONOCLINIC); cell_set_centering(cell, 'P'); - cell_set_unique_axis(cell, 'c'); break; case 'H' : - nax = TT*ax + OT*bx + OT*cx; - nay = TT*ay + OT*by + OT*cy; - naz = TT*az + OT*bz + OT*cz; - nbx = - OT*ax + OT*bx + OT*cx; - nby = - OT*ay + OT*by + OT*cy; - nbz = - OT*az + OT*bz + OT*cz; - ncx = - OT*ax - TT*bx + OT*cx; - ncy = - OT*ay - TT*by + OT*cy; - ncz = - OT*az - TT*bz + OT*cz; + tfn_combine(t, v(TT,OT,OT), v(-OT,OT,OT), v(-OT,-TT,OT)); assert(lt == L_HEXAGONAL); cell_set_lattice_type(cell, L_RHOMBOHEDRAL); cell_set_centering(cell, 'R'); @@ -389,7 +360,17 @@ static UnitCellTransformation *uncentering_transformation(UnitCell *in) } + if ( ua == 'a' ) { + tfn_combine(t, v(0,0,-1), v(0,1,0), v(1,0,0)); + if ( cen == 'C' ) cen = 'A'; + } + if ( ua == 'b' ) { + tfn_combine(t, v(1,0,0), v(0,0,-1), v(0,1,0)); + if ( cen == 'C' ) cen = 'B'; + } + + return t; } @@ -408,7 +389,6 @@ static UnitCellTransformation *uncentering_transformation(UnitCell *in) */ UnitCell *uncenter_cell(UnitCell *in, UnitCellTransformation **t) { - UnitCell *cell; UnitCellTransformation *tt; if ( !bravais_lattice(in) ) { diff --git a/libcrystfel/src/symmetry.c b/libcrystfel/src/symmetry.c index 68b39bcb..52a9aae6 100644 --- a/libcrystfel/src/symmetry.c +++ b/libcrystfel/src/symmetry.c @@ -256,6 +256,7 @@ int num_equivs(const SymOpList *ops, const SymOpMask *m) static signed int *v(signed int h, signed int k, signed int i, signed int l) { signed int *vec = malloc(3*sizeof(signed int)); + if ( vec == NULL ) return NULL; /* Convert back to 3-index form now */ vec[0] = h-i; vec[1] = k-i; vec[2] = l; return vec; |