- Those reflections are equivalent: - P6/mmm - reflections h,k,l k,-h-k,l -h-k,l. all due to 3 fold - hkl equiv to -h,-k,l because of 6 foldnes
h,k,l equiv to k,h,-l. due to t extra 2 fold So -1,3,1. 3,-2,1 and -2,-1,1 equiv Also 1,-3,1 -3,2,1. 2,1,1 Etc.. etc OK? Eleanor - All *P6i2*: (h,k,l) already equivalent to (-h,-k,l) *and* (k,h,-l) *and* (-k,-h,-l) so we do not need to check. >From CCP4 documentation on equivalent indices On Thu, 13 Oct 2022 at 09:41, fuxingke <fuxingke0...@163.com> wrote: > Dear Colleagues, > Recently, I meet two problems during using CCP4: > Fist, I used SHELX C to calculate 'Fa HKL' file. I find 'H' , 'K' > or 'L' sometimes are negative in 'Fa HKL' file for different spacegroup, > But the 'H' , 'K' and 'L' are positive in 'inputing MTZ' file. Why do 'H' > , 'K' or 'L' become negative in 'Fa HKL' file sometimes? My test case is > “20110112RH2-2long-ano-scale.mtz” file, the spacegroup of which is P6122. > second, I want to covert 'Fa hkl' file to 'mtz file' using > 'convert to/modify/extend MTZ' in 'Reflection Data Utilities' in CCP4. But > I find the reflections 'H K L' the resulting 'MTZ file' are not > equivalent to these in inputing 'hkl file' when 'H' , 'K' or 'L' are negative > in inputing 'hkl file'. My test case is ' > 20110112RH2-2long-ano-scale_shelx_fa5.hkl', and the spcacegroup is P6122. > For example, for first reflection (-1, 3 ,1), I get (2, 1, 1) in resulting > MTZ. But reflection (-1, 3, 1) is not equivalent to reflection (2, 1, 1) > for spacegroup P6122. I don't know why and how to solve it ? > > ------------------------------ > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > ######################################################################## 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/
