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Talk:REFERENCE DATA SET: Difference between revisions
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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. | 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 | |||
{code} | |||
#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 | ||
rm head.hkl temp.hkl I-model.mtz | rm head.hkl temp.hkl I-model.mtz | ||
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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 | ||
{code} | |||