diff options
| -rw-r--r-- | libcrystfel/src/mosflm.c | 21 |
1 files changed, 17 insertions, 4 deletions
diff --git a/libcrystfel/src/mosflm.c b/libcrystfel/src/mosflm.c index e81f20b6..d5356bab 100644 --- a/libcrystfel/src/mosflm.c +++ b/libcrystfel/src/mosflm.c @@ -272,15 +272,19 @@ static void mosflm_sendline(const char *line, struct mosflm_data *mosflm) } +/* Turn what we know about the unit cell into something which we can give to + * MOSFLM to make it give us only indexing results compatible with the cell. */ static const char *spacegroup_for_lattice(UnitCell *cell) { LatticeType latt; char centering; + char ua; char *g = NULL; char *result; latt = cell_get_lattice_type(cell); centering = cell_get_centering(cell); + ua = cell_get_unique_axis(cell); switch ( latt ) { @@ -289,7 +293,10 @@ static const char *spacegroup_for_lattice(UnitCell *cell) break; case L_MONOCLINIC : - g = "2"; + /* "2 1 1", "1 2 1" or "1 1 2" depending on unique axis */ + if ( ua == 'a' ) g = "2 1 1"; + if ( ua == 'b' ) g = "1 2 1"; + if ( ua == 'c' ) g = "1 1 2"; break; case L_ORTHORHOMBIC : @@ -297,7 +304,10 @@ static const char *spacegroup_for_lattice(UnitCell *cell) break; case L_TETRAGONAL : - g = "4"; + /* "4 1 1", "1 4 1" or "1 1 4" depending on unique axis */ + if ( ua == 'a' ) g = "4 1 1"; + if ( ua == 'b' ) g = "1 4 1"; + if ( ua == 'c' ) g = "1 1 4"; break; case L_RHOMBOHEDRAL : @@ -305,7 +315,10 @@ static const char *spacegroup_for_lattice(UnitCell *cell) break; case L_HEXAGONAL : - g = "6"; + /* "6 1 1", "1 6 1" or "1 1 6" depending on unique axis */ + if ( ua == 'a' ) g = "6 1 1"; + if ( ua == 'b' ) g = "1 6 1"; + if ( ua == 'c' ) g = "6"; break; case L_CUBIC : @@ -317,7 +330,7 @@ static const char *spacegroup_for_lattice(UnitCell *cell) result = malloc(32); if ( result == NULL ) return NULL; - snprintf(result, 31, "%c %s", centering, g); + snprintf(result, 31, "%c%s", centering, g); return result; } |