Monday, 20 April 2009

Small molecules

Had a request to get xia2 working with a small molecule (mP 6.18 22.39 11.65 90.00 99.10 90.00) which Labelit did not like as there were too few reflections to be useful. Have accordingly hacked together a putative small molecule mode - this will use quite a few images for autoindex with Mosflm, but is not yet clever enough for small molecule spacegroups (i.e. knows noting of inversions!)

Will be in 0.3.0.0

1 comment:

Graeme Winter said...

Update: this may not work very well in 0.3.0.0 as I am having some fun with autoindexing and need to spend some time talking with Harry first...