Talk:REFERENCE DATA SET: Difference between revisions
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{ | {#!/bin/bash | ||
#!/bin/bash | |||
#starting mtz needs to be named refine.mtz with an F column called FP and a SIGF column called SIGFP | #starting mtz needs to be named refine.mtz with an F column called FP and a SIGF column called SIGFP | ||
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echo \!END_OF_HEADER >> head.hkl | echo \!END_OF_HEADER >> head.hkl | ||
cat head.hkl temp.hkl > I-model.hkl | cat head.hkl temp.hkl > I-model.hkl | ||
rm head.hkl temp.hkl I-model.mtz | rm head.hkl temp.hkl I-model.mtz} | ||
Revision as of 23:04, 30 September 2022
If the mtz file to be used for reference data set creation contains three digit reflection indices with negative signs (e.g., -102), the output from the original script will not be recognizable to XDS due to lack of space between reflection indices. An alternative method using mtz2various (below) avoids this issue.
{#!/bin/bash
- starting mtz needs to be named refine.mtz with an F column called FP and a SIGF column called SIGFP
rm head.hkl temp.hkl I-model.mtz echo square model amplitudes: sftools <<EOF read refine.mtz select col FP = present calc col I-model = col FP col FP * write I-model.mtz col I-model SIGFP quit EOF echo convert to ASCII format: mtz2various hklin I-model.mtz hklout temp.hkl <<eof LABIN FP=I-model SIGFP=SIGFP RESOLUTION 50 1.8 OUTPUT USER '(3I5,7X,F9.2,5X,F6.2)' END eof echo prepare I-model.hkl: echo \!FORMAT=XDS_ASCII > head.hkl echo \!END_OF_HEADER >> head.hkl cat head.hkl temp.hkl > I-model.hkl rm head.hkl temp.hkl I-model.mtz}