Conversion between different data file formats: Difference between revisions
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import>Em427 No edit summary |
import>Em427 No edit summary |
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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 |
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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