Difference between revisions of "Conversion between different data file formats"

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import>Em427
import>Em427
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awk -f xyz2inpcrd input.xyz outpur.inpcrd
  
awk -f xyz2inpcrd input.xyz outpur.inpcrd
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'''crd -> pdb'''
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tail +2 input.crd > input.crd_nohead
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awk '{printf"%4s%7d %-4s %4s%5d%12.3f%8.3f%8.3f\n", "ATOM",$1,$4,$3,$2,$5,$6,$7}' input.crd_nohead > input.pdb
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rm input.crd_nohead

Revision as of 13:52, 30 April 2008

xyz -> inpcrd

prepare file xyz2inpcrd containing the following line: 

  {printf("%.7f %.7f %.7f "), $1, $2, $3} {getline} {printf("%.7f %.7f %.7f\n"), $1, $2, $3}

next type 

  awk -f xyz2inpcrd input.xyz outpur.inpcrd


crd -> pdb 

  tail +2 input.crd > input.crd_nohead
  awk '{printf"%4s%7d %-4s %4s%5d%12.3f%8.3f%8.3f\n", "ATOM",$1,$4,$3,$2,$5,$6,$7}' input.crd_nohead > input.pdb
  rm input.crd_nohead
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