On Fri, Mar 29, 2013 at 10:31 AM, Michael Thompson
The FFT didn't work out, but I'm not sure if it's due to negative Fs. When I set up the FFT map coefficients utility with my mtz file, after picking my input I get a warning that "The reflections file does not appear to contain any suitable map coefficients." Then if I try to run it anyway I get the error message "There are no map coefficients in this MTZ file."
An mtz dump confirms that I have columns FP and SIGFP. Additional info: these Fs were generated using a python script that I wrote, and there are not meaningful values for SIGFP. My script simply wrote out 0.000 to the SIGFP column for each reflection essentially as a place holder. I thought that maybe 0 was not a valid entry for SIGFP so I changed it to 0.001 so there would be some value there, but I get all the same errors. Could this be the problem?
SIGFP doesn't matter - only amplitudes, phases, and optionally FOM are used in the calculation. It sounds like your MTZ file doesn't contain recognizable phases - can you send me the output of "phenix.mtz.dump data.mtz"? (I only really need the part that lists columns.) thanks, Nat