diff options
| author | Thomas White <taw@physics.org> | 2012-10-10 17:37:21 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-10-11 18:17:04 +0200 |
| commit | 179d2c77e413bff38d46248ea88d7ab01005ad33 (patch) | |
| tree | 49b2e461995dc21c8643f5fbef8dbe4b55a01851 | |
| parent | d9884e5588b563b2c92a2ad0fec17303972e4f8c (diff) | |
Fix MOSFLM space groups (really the last time)
This whole idea is rubbish. There's no way to communicate the setting information
via the H-M spacegroup symbol in this way, except in a few circumstances.
See ITA (2005) section 4.3.
| -rw-r--r-- | libcrystfel/src/mosflm.c | 17 |
1 files changed, 3 insertions, 14 deletions
diff --git a/libcrystfel/src/mosflm.c b/libcrystfel/src/mosflm.c index a58a7365..fca372cf 100644 --- a/libcrystfel/src/mosflm.c +++ b/libcrystfel/src/mosflm.c @@ -293,10 +293,7 @@ static const char *spacegroup_for_lattice(UnitCell *cell) break; case L_MONOCLINIC : - /* "211", "121" or "112" depending on unique axis */ - if ( ua == 'a' ) g = "211"; - if ( ua == 'b' ) g = "121"; - if ( ua == 'c' ) g = "112"; + g = "2"; break; case L_ORTHORHOMBIC : @@ -304,10 +301,7 @@ static const char *spacegroup_for_lattice(UnitCell *cell) break; case L_TETRAGONAL : - /* "411", "141" or "114" depending on unique axis */ - if ( ua == 'a' ) g = "411"; - if ( ua == 'b' ) g = "141"; - if ( ua == 'c' ) g = "114"; + g = "4"; break; case L_RHOMBOHEDRAL : @@ -316,13 +310,8 @@ static const char *spacegroup_for_lattice(UnitCell *cell) case L_HEXAGONAL : if ( centering != 'H' ) { - /* "611", "161" or "116" depending on unique axis */ - if ( ua == 'a' ) g = "611"; - if ( ua == 'b' ) g = "161"; - if ( ua == 'c' ) g = "611"; + g = "6"; } else { - /* Note that there is no way to communicate any - * unique axis information in this case. */ g = "32"; } break; |