Thank you for the perfect answer, Alejandro. I have been Googling the subject since this morning and missed the CALC documentation entirely. The keyword "CALC COL centric = 1 c -" did the job! All the best.
Em qua., 21 de dez. de 2022 às 16:40, Alejandro Buschiazzo < [email protected]> escreveu: > Hi Andre > > I think you can use SFTOOLS. > Check it with the documentation (cause not sure exactly), but after > reading your mtz, you can use the command CALC. This calculates lots of > stuff, and even has some builtin functions, including the one you want > (which I think can be called with a “c”). > > something like > > READ my.mtz > CALC COL my_new_column = 1 c - > WRITE new.mtz > > Will add that new column with the name you choose, and put 1’s for > centrics and 0’s for acentrics. > > Best , Alejandro > > > > Hi, > > Is there a way to label centric and acentric reflections in the .mtz file > and output an additional column, let's say, with values 0 (acentric) and 1 > (centric), similar to R_free flagging? > > With the keyword CENTRIC_ONLY, CAD does something similar but only outputs > centric reflections without additional labeling. > > Many thanks for your attention. > > -- > Andre LB Ambrosio > Associate Professor, IFSC/USP - Brazil > www.ifsc.usp.br/alba > > ------------------------------ > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > > -- Andre LB Ambrosio Associate Professor, IFSC/USP - Brazil www.ifsc.usp.br/alba ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
