Hi Pavel: Yes, I understand it is part of phenix.refine output, but I am wondering whether there is a way to evaluate LLG by only using user-provided structure factor (Fo, sigFo, Fc). I think phenix.refine will have to read a PDB file, based on which model Fc will be calculated and used to evaluate LLG (instead of my provided Fc). I know there is a well-established LLG formula and may write a short code but I need to minimize sigmaA I think which take some efforts:-( Thanks a lot! Best Regards, Hailiang
Hi,
isn't it (or a simple derivative of) what phenix.refine outputs all the time, see log file for lines like this:
| x-ray target function (ml) for work reflections: 4.379227 |
where ML target function is defined here: Acta Cryst. (1995). A51, 880-887 Acta Cryst. (2002). A58, 270-282.
I guess the above value is normalized by a number of reflections or something like this (I don't remember, but if you are interested let me know and I will have a look at the code). It may also not contain a constant part of the target.
May be I should add it to phenix.model_vs_data output...
Pavel.
Hi,
Is there any way in phenix (such as phenix.refine) to evaluate the LLG(log-likelihood) value by given the structure factor information only (Fo, sigmaFo and Fc)? Thanks in advance for any information!
Best regards, Hailiang
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