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

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import>Em427
import>Em427
Line 1: Line 1:
 
'''xyz -> inpcrd'''
  
'''xyz -> inpcrd'''
   
  ⚫
awk '{printf("%.7f %.7f %.7f "), $1, $2, $3} {getline} {printf("%.7f %.7f %.7f\n"), $1, $2, $3}' input.xyz > input.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
  
next type

Revision as of 14:05, 30 April 2008

xyz -> inpcrd 

  awk '{printf("%.7f %.7f %.7f "), $1, $2, $3} {getline} {printf("%.7f %.7f %.7f\n"), $1, $2, $3}' input.xyz > input.inpcrd

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


pdb -> crd 

  awk '{if ($1!="TER" && $1!="END") printf"%5d%5d%4s  %-4s%17.12f%17.12f%17.12f%6s  %-4d\n", $2, $5, $4, $3, $6, $7, $8, "NAME", $5}' input.pdb > tmp1
  wc -l tmp1 | awk '{print $1}'> tmp2
  cat tmp1 tmp2 > input.crd
  rm tmp1 tmp2
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