Hi, Kay, Thank you. Yes, probably the sequence you point is the best way to go (with current programs). Anyway, it is already not too much work of scripting. Jorge On 26/12/2025 15:44, Kay Diederichs wrote:
Hi Jorge,
I put your cells into CCP4 othercell. This tells the transform between lattices:
==========
% othercell Type cell (--help for command line options) >> 81.95 113.64 133.10 68.50 89.98 69.13 Type lattice type >> P Type target cell, or eof (control/D) for no target >> 212.43 81.92 133.04 90.00 113.12 90.00
<<<<<<<<<<<
Input cell: 81.950113.640133.100 68.500 89.980 69.130 - Lattice Type P Target cell: 212.43 81.92 133.04 90.00 113.12 90.00 Lattice point group: I 1 2 1 within angular tolerance 3.0 (reset with eg -tol[erance] 5)
Lattice cell: 133.10 81.95 201.62 90.00 104.31 90.00 Lattice unit cell after reindexing: 133.10 81.95 201.62 90.29 104.31 89.98
Reindex operator from initial to lattice cell: [l,h,-h+2k-l]
h' = ( h k l ) ( 0 1 -1 ) ( 0 0 2 ) ( 1 0 -1 ) ========== What you want is sensible, I'd say, but I don't know how to do it with existing program. Your goal can be accomplished by a bit of custom code, though: a) assign (say 5%) flags (0 or 1) in P1 and write the data to an ASCII file with e.g. mtzdump or sftools b) read the data. For each reflection, calculate h' according to the matrix above and store in a list together with its flag. After doing that, go through the list and check which transformed indices occur twice but have _different_ flag. For each such occurrence, set the flags of both original reflections to 1 (i.e. free). c) write out the modified original data and reformat to MTZ I would expect that you end up with almost 10% free flags. HTH, Kay _______________________________________________ phenixbb mailing list -- [email protected] To unsubscribe send an email to [email protected] Unsubscribe: phenixbb-leave@%(host_name)s