diff options
| author | Thomas White <taw@physics.org> | 2018-09-27 16:35:24 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2018-09-27 16:36:18 +0200 |
| commit | b821461fff84478d5f3ee56aa001d2afe31e55b8 (patch) | |
| tree | 5cb6ca671c18ba48c61b362c731b0fe69e3c45cf | |
| parent | b898617c33ecce0062c6b6a8c2540c6c3e7c0cc3 (diff) | |
xds: Also set unique axis
| -rw-r--r-- | libcrystfel/src/xds.c | 36 |
1 files changed, 19 insertions, 17 deletions
diff --git a/libcrystfel/src/xds.c b/libcrystfel/src/xds.c index 4fcfc0d9..cef619c2 100644 --- a/libcrystfel/src/xds.c +++ b/libcrystfel/src/xds.c @@ -74,24 +74,25 @@ struct xds_private /* Essentially the reverse of spacegroup_for_lattice(), below */ -static int convert_spacegroup_number(int spg, LatticeType *lt, char *cen) +static int convert_spacegroup_number(int spg, LatticeType *lt, char *cen, + char *ua) { switch ( spg ) { - case 1: *lt = L_TRICLINIC; *cen = 'P'; return 0; - case 3: *lt = L_MONOCLINIC; *cen = 'P'; return 0; - case 5: *lt = L_MONOCLINIC; *cen = 'C'; return 0; - case 16: *lt = L_ORTHORHOMBIC; *cen = 'P'; return 0; - case 21: *lt = L_ORTHORHOMBIC; *cen = 'C'; return 0; - case 22: *lt = L_ORTHORHOMBIC; *cen = 'F'; return 0; - case 23: *lt = L_ORTHORHOMBIC; *cen = 'I'; return 0; - case 75: *lt = L_TETRAGONAL; *cen = 'P'; return 0; - case 79: *lt = L_TETRAGONAL; *cen = 'I'; return 0; - case 143: *lt = L_HEXAGONAL; *cen = 'P'; return 0; - case 146: *lt = L_HEXAGONAL; *cen = 'H'; return 0; - case 195: *lt = L_CUBIC; *cen = 'P'; return 0; - case 196: *lt = L_CUBIC; *cen = 'F'; return 0; - case 197: *lt = L_CUBIC; *cen = 'I'; return 0; + case 1: *lt = L_TRICLINIC; *cen = 'P'; *ua = '*'; return 0; + case 3: *lt = L_MONOCLINIC; *cen = 'P'; *ua = 'b'; return 0; + case 5: *lt = L_MONOCLINIC; *cen = 'C'; *ua = 'b'; return 0; + case 16: *lt = L_ORTHORHOMBIC; *cen = 'P'; *ua = '*'; return 0; + case 21: *lt = L_ORTHORHOMBIC; *cen = 'C'; *ua = '*'; return 0; + case 22: *lt = L_ORTHORHOMBIC; *cen = 'F'; *ua = '*'; return 0; + case 23: *lt = L_ORTHORHOMBIC; *cen = 'I'; *ua = '*'; return 0; + case 75: *lt = L_TETRAGONAL; *cen = 'P'; *ua = 'c'; return 0; + case 79: *lt = L_TETRAGONAL; *cen = 'I'; *ua = 'c'; return 0; + case 143: *lt = L_HEXAGONAL; *cen = 'P'; *ua = 'c'; return 0; + case 146: *lt = L_HEXAGONAL; *cen = 'H'; *ua = 'c'; return 0; + case 195: *lt = L_CUBIC; *cen = 'P'; *ua = '*'; return 0; + case 196: *lt = L_CUBIC; *cen = 'F'; *ua = '*'; return 0; + case 197: *lt = L_CUBIC; *cen = 'I'; *ua = '*'; return 0; default: return 1; } @@ -108,7 +109,7 @@ static int read_cell(struct image *image) char *rval, line[1024]; UnitCell *cell; LatticeType latticetype; - char centering; + char centering, ua; Crystal *cr; fh = fopen("IDXREF.LP", "r"); @@ -174,12 +175,13 @@ static int read_cell(struct image *image) ax*1e-10, ay*1e-10, az*1e-10, bx*1e-10, by*1e-10, bz*1e-10, -cx*1e-10, -cy*1e-10, -cz*1e-10); - if ( convert_spacegroup_number(spg, &latticetype, ¢ering) ) { + if ( convert_spacegroup_number(spg, &latticetype, ¢ering, &ua) ) { ERROR("Failed to convert XDS space group number (%i)\n", spg); return 0; } cell_set_lattice_type(cell, latticetype); cell_set_centering(cell, centering); + cell_set_unique_axis(cell, ua); cr = crystal_new(); if ( cr == NULL ) { |