Print the shifts in individual atom positions: Difference between revisions

Print the shifts in individual atom positions (edit)

9 bytes added , 16 December 2010

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 This can be done with one command line (albeit a rather long one). It also implies a rather recent version of awk, some older versions won't support the fixed width argument splitting.  Below is the code with (remove backslashes if pasting as a single line)
-grep 'ATOM\|HETATM' file1.pdb file2.pdb | \
+  grep 'ATOM\|HETATM' file1.pdb file2.pdb | \
+  grep -v REMARK | \
-grep -v REMARK | \
+  cut -d: -f 2 | \
+  cut -c 13-54 | \
-cut -d: -f 2 | \
+  sort | \
+  awk 'BEGIN {FIELDWIDTHS = "14 28"; pt=""} {if(pt==$1) print pr,$2; pt=$1; pr=$0;}' | \
-cut -c 13-54 | \
+  awk 'BEGIN {FIELDWIDTHS = "14 4 8 8 8 5 8 8 8"} {printf "%s %8.4f\n",$1,sqrt(($3-$7)^2+($4-$8)^2+($5-$9)^2);}' | \
+  awk 'BEGIN {FIELDWIDTHS = "4 1 3 1 1 5 9"} {printf "%s %s %s %s %s\n", $3,$5,$6,$1,$7;}'
-sort | \
-awk 'BEGIN {FIELDWIDTHS = "14 28"; pt=""} {if(pt==$1) print pr,$2; pt=$1; pr=$0;}' | \
-awk 'BEGIN {FIELDWIDTHS = "14 4 8 8 8 5 8 8 8"} {printf "%s %8.4f\n",$1,sqrt(($3-$7)^2+($4-$8)^2+($5-$9)^2);}' | \
-awk 'BEGIN {FIELDWIDTHS = "4 1 3 1 1 5 9"} {printf "%s %s %s %s %s\n", $3,$5,$6,$1,$7;}'
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