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.


!FORMAT=XDS_ASCII
!END_OF_HEADER
  1  0  4  48445. 983.361 
  1  0  5 2124.59 283.825 
  1  0  6  17955. 493.356 
  1  0  7  19328. 510.718 
  1  0  8  87172. 3437.40 
...
...
!END_OF_DATA
{#!/bin/bash


#!/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
Line 36: Line 25:
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}
9

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