diff options
| author | Thomas White <taw@physics.org> | 2011-02-01 15:55:35 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:27:12 +0100 |
| commit | c92e7fbe4315f43488bfc96044124cc813da9f2a (patch) | |
| tree | 4ef4aa6c7fdab3a57c485970cd3a49c300e47727 /src | |
| parent | 671c1cef62c90851baa40dd3d6888af538c76bf3 (diff) | |
Allow MOSFLM to index without a unit cell
Diffstat (limited to 'src')
| -rw-r--r-- | src/mosflm.c | 39 |
1 files changed, 24 insertions, 15 deletions
diff --git a/src/mosflm.c b/src/mosflm.c index 11642cc8..7b4253cb 100644 --- a/src/mosflm.c +++ b/src/mosflm.c @@ -307,26 +307,35 @@ static void mosflm_send_next(struct image *image, struct mosflm_data *mosflm) break; case 2 : - cell_get_parameters(mosflm->target_cell, &a, &b, &c, - &alpha, &beta, &gamma); - snprintf(tmp, 255, "CELL %6.2f %6.2f %6.2f %6.2f %6.2f %6.2f\n", - a*1e10, b*1e10, c*1e10, - rad2deg(alpha), rad2deg(beta), rad2deg(gamma)); - mosflm_sendline(tmp, mosflm); + if ( mosflm->target_cell != NULL ) { + cell_get_parameters(mosflm->target_cell, &a, &b, &c, + &alpha, &beta, &gamma); + snprintf(tmp, 255, + "CELL %6.2f %6.2f %6.2f %6.2f %6.2f %6.2f\n", + a*1e10, b*1e10, c*1e10, + rad2deg(alpha), rad2deg(beta), rad2deg(gamma)); + mosflm_sendline(tmp, mosflm); + } else { + mosflm_sendline("# Do nothing\n", mosflm); + } break; case 3 : - 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]; + 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'; + snprintf(tmp, 255, "SYMM %s\n", symm); + mosflm_sendline(tmp, mosflm); + } else { + mosflm_sendline("SYMM P1\n", mosflm); } - symm[j] = '\0'; - snprintf(tmp, 255, "SYMM %s\n", symm); - mosflm_sendline(tmp, mosflm); break; case 4 : |