Re: [ccp4bb] incorrect R-factor calculation in sftools

2014-10-16 Thread Paul Emsley
On 16/10/14 19:31, George Devaniranjan wrote: Could be a very dumb question, how does this affect COOT I wonder. I don't see how this could affect Coot. Sometimes when I use it to look at a PDB, it highlights some maps as "unreliable" Of course its relying on EDS +/-5 of the reported value

Re: [ccp4bb] incorrect R-factor calculation in sftools

2014-10-14 Thread Tim Gruene
Hi Kay, ok, fair point. Best, Tim On 10/14/2014 01:02 PM, Kay Diederichs wrote: > Tim, > > I would not consider this as incorrect! What sftools calculates is R_scale, a > symmetric version of an R-value. Makes sense when comparing two data sets, or > two model amplitudes. Clearly, it gives va

Re: [ccp4bb] incorrect R-factor calculation in sftools

2014-10-14 Thread Kay Diederichs
Tim, I would not consider this as incorrect! What sftools calculates is R_scale, a symmetric version of an R-value. Makes sense when comparing two data sets, or two model amplitudes. Clearly, it gives values which differ from model R values. But at least it defines what it prints out. I put th

[ccp4bb] incorrect R-factor calculation in sftools

2014-10-13 Thread Tim Gruene
Dear all (dear developers), on a recent discussion on the phenixbb, Nat figured out that sftools calculates the R-factor incorrectly as "200*Sum|col1-col2|/sum(col1+col2)" instead of "100*Sum|col1-col2|/sum(col1)" May I suggest to either correct this or not call it Rfactor in order to avoid fu