On Friday 10 August 2007 04:53, Clemens Vonrhein wrote: > It should be trivial to put this into REFMAC too > (Garib!): just add cards like > > FPRIme <atom-type> <f'-value> > > so that a user can do > > FPRIme Se -4.5 > > REFMAC then corrects C by the difference f'(CuKa)-(-4.5) (after > reading the f'(CuKa) from atomsf.lib). > > And suddenly all those partially substituted Se-MET are becoming 100% > substituted again ... a kind of 'in-silico expression system'.
I heartily endorse this suggestion. I have been wanting a way to instruct refmac to accept a user-defined f' term since about forever. Failing that, it would be nice if the ccp4i interface to refmac had a slot for specifying an alternative ATOMSF file. As it is one has to edit the command script by hand in order to change ATOMSF. A follow-on request is that the entire scattering factor table, including such user-specified values, be dumped in the output cif and pdb files. -- Ethan A Merritt Courier Deliveries: 1959 NE Pacific Dept of Biochemistry Health Sciences Building University of Washington - Seattle WA 98195-7742
