copy R-free array from reference mtz using command line?
PhenixBB, I know this can be done via GUI, but is it possible to copy the R-free array from a reference mtz to a new mtz using the command line? I don’t see this as an option in phenix.reflection_file_converter. Thank you, Aaron
Hi Aaron, I don't think we have a tool to do that.. It's relatively easy to script using CCTBX. I can send you an example of such a script, if interested. Pavel On 8/26/21 13:30, Aaron Thompson wrote:
PhenixBB,
I know this can be done via GUI, but is it possible to copy the R-free array from a reference mtz to a new mtz using the command line? I don’t see this as an option in phenix.reflection_file_converter.
Thank you,
Aaron
cad hklin1 target.mtz hklin2 reference.mtz hklout merged.mtz << EOF LABIN FILE 1 ALL LABIN FILE 2 E1=FreeR_flag LABOUT FILE 2 E1=FreeR_flag END EOF might do it, assuming you have CCP4 (always a good idea). Normally I'd have explicit labels for LABOUT for FILE_NUMBER 1 but I suspect you don't formally need it. Do an mtzdump hklin merged.mtz to check that you got what you expected. Phil On 8/30/21 6:15 PM, Pavel Afonine wrote:
Hi Aaron,
I don't think we have a tool to do that.. It's relatively easy to script using CCTBX. I can send you an example of such a script, if interested.
Pavel
On 8/26/21 13:30, Aaron Thompson wrote:
PhenixBB,
I know this can be done via GUI, but is it possible to copy the R-free array from a reference mtz to a new mtz using the command line? I don’t see this as an option in phenix.reflection_file_converter.
Thank you,
Aaron
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participants (3)
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Aaron Thompson -
Pavel Afonine -
Phil Jeffrey