diff options
| author | Thomas White <taw@physics.org> | 2012-06-06 10:57:11 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-10-02 15:02:11 +0200 |
| commit | 32fdb97adf4f03e0c3ddceb96e4fe6111c4125c0 (patch) | |
| tree | 73ad39f4d89c608099329eb79de64df9d5227ecd /libcrystfel/src/mosflm.c | |
| parent | 766d90e7d92ee0e10877e90466829ff3f4925269 (diff) | |
WIP
Diffstat (limited to 'libcrystfel/src/mosflm.c')
| -rw-r--r-- | libcrystfel/src/mosflm.c | 57 |
1 files changed, 45 insertions, 12 deletions
diff --git a/libcrystfel/src/mosflm.c b/libcrystfel/src/mosflm.c index ed118aa4..a2d8520e 100644 --- a/libcrystfel/src/mosflm.c +++ b/libcrystfel/src/mosflm.c @@ -272,14 +272,54 @@ static void mosflm_sendline(const char *line, struct mosflm_data *mosflm) } +static const char *spacegroup_for_lattice(UnitCell *cell) +{ + LatticeType latt; + char centering; + + latt = cell_get_lattice_type(cell); + centering = cell_get_centering(cell); + + switch ( latt ) + { + case L_TRICLINIC : + g = "1"; + break; + + case L_MONOCLINIC : + g = "2"; + break; + + case L_ORTHORHOMBIC : + g = "222"; + break; + + case L_TETRAGONAL : + g = "4"; + break; + + case L_RHOMBOHEDRAL : + g = "3"; + break; + + case L_HEXAGONAL : + g = "6"; + break; + + case L_CUBIC : + g = "23"; + break; + + + return "P1"; +} + + static void mosflm_send_next(struct image *image, struct mosflm_data *mosflm) { char tmp[256]; - char symm[32]; - const char *sg; double wavelength; double a, b, c, alpha, beta, gamma; - int i, j; switch ( mosflm->step ) { @@ -305,15 +345,8 @@ static void mosflm_send_next(struct image *image, struct mosflm_data *mosflm) case 3 : if ( mosflm->target_cell != NULL ) { - sg = cell_get_spacegroup(mosflm->target_cell); - /* Remove white space from space group */ - j = 0; - for ( i=0; i<strlen(sg); i++ ) { - if (sg[i] != ' ') { - symm[j++] = sg[i]; - } - } - symm[j] = '\0'; + const char *symm; + symm = spacegroup_for_lattice(mosflm->target_cell); snprintf(tmp, 255, "SYMM %s\n", symm); mosflm_sendline(tmp, mosflm); } else { |