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本帖最后由 jason680 于 2014-10-21 17:54 编辑
回复 1# husong0811 - $ cat FILE
- REMARK 99
- REMARK 99 MOE v2013.08 (Chemical Computing Group Inc.) Thu Sep 18 16:38:41 2014
- HETATM 1 C <1> 0 36.477 2.216 13.201 1.00 0.00 C
- HETATM 2 C <1> 0 36.077 0.948 12.746 1.00 0.00 C
- HETATM 3 S <1> 0 38.174 2.324 13.429 1.00 0.00 S
- HETATM 4 C <1> 0 35.558 3.261 13.445 1.00 0.00 C
- HETATM 9 Cl <1> 0 37.159 -1.587 12.190 1.00 0.00 Cl
- HETATM 10 C <1> 0 33.755 1.816 12.787 1.00 0.00 C
- HETATM 11 Cl <1> 0 34.082 -0.710 11.965 1.00 0.00 Cl
- HETATM 12 C <1> 0 39.779 0.209 13.005 1.00 0.00 C
- HETATM 13 S <1> 0 40.344 -0.472 11.483 1.00 0.00 S
- HETATM 14 O <1> 0 40.492 0.241 14.001 1.00 0.00 O
- HETATM 17 O <1> 0 40.536 -3.894 11.277 1.00 0.00 O
- HETATM 18 O <1> 0 42.176 -2.811 10.081 1.00 0.00 O
- CONECT 1 2 2 3 4
- CONECT 3 1 7
- CONECT 9 5
- END
- $ awk '/^HETATM/{c=a[$3]?a[$3]:" ";a[$3]++;$0=sprintf("%s%-3s%s",substr($0,1,14),c,substr($0,18))}1' FILE
- REMARK 99
- REMARK 99 MOE v2013.08 (Chemical Computing Group Inc.) Thu Sep 18 16:38:41 2014
- HETATM 1 C <1> 0 36.477 2.216 13.201 1.00 0.00 C
- HETATM 2 C1 <1> 0 36.077 0.948 12.746 1.00 0.00 C
- HETATM 3 S <1> 0 38.174 2.324 13.429 1.00 0.00 S
- HETATM 4 C2 <1> 0 35.558 3.261 13.445 1.00 0.00 C
- HETATM 9 Cl <1> 0 37.159 -1.587 12.190 1.00 0.00 Cl
- HETATM 10 C3 <1> 0 33.755 1.816 12.787 1.00 0.00 C
- HETATM 11 Cl1 <1> 0 34.082 -0.710 11.965 1.00 0.00 Cl
- HETATM 12 C4 <1> 0 39.779 0.209 13.005 1.00 0.00 C
- HETATM 13 S1 <1> 0 40.344 -0.472 11.483 1.00 0.00 S
- HETATM 14 O <1> 0 40.492 0.241 14.001 1.00 0.00 O
- HETATM 17 O1 <1> 0 40.536 -3.894 11.277 1.00 0.00 O
- HETATM 18 O2 <1> 0 42.176 -2.811 10.081 1.00 0.00 O
- CONECT 1 2 2 3 4
- CONECT 3 1 7
- CONECT 9 5
- END
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