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

From CUC3
Jump to navigation Jump to search
import>Em427
import>Em427
Line 8: Line 8:
   
 
awk -f xyz2inpcrd input.xyz outpur.inpcrd
  
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

Revision as of 14:52, 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
Retrieved from "http://wikis.ch.cam.ac.uk/cuc3/wiki/index.php?title=Conversion_between_different_data_file_formats&oldid=2380"