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refine dss.py error
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Sun, 17 Sep 2017 15:47:02 +0000
(17:47 +0200)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Sun, 17 Sep 2017 15:47:02 +0000
(17:47 +0200)
files/refine.sh
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diff --git
a/files/refine.sh
b/files/refine.sh
index
c039354
..
f004597
100755
(executable)
--- a/
files/refine.sh
+++ b/
files/refine.sh
@@
-34,7
+34,7
@@
EOF
$AMBERHOME/bin/tleap -f leap.bat
/users2/local/mmtsb/perl/convpdb.pl -out generic_noh z_tleap.pdb > noh.pdb
$AMBERHOME/bin/tleap -f leap.bat
/users2/local/mmtsb/perl/convpdb.pl -out generic_noh z_tleap.pdb > noh.pdb
-/users2/local/pymol_1.6/pymol -cq /users2/CASP12/EXAMPLES/all-atom/amber_refine/dss.py | awk \
+/users2/local/pymol_1.6/pymol -cq /users2/CASP12/EXAMPLES/all-atom/amber_files/dss.py | awk \
'{ires[NR]=$2;ss[NR]=$3}END{for (i=2;i<=NR;i++) {if (ss[i-1]!=ss[i]&&ss[i-1]=="L") printf "%s;",ires[i];if (ss[i-1]!=ss[i]&&ss[i]=="L") printf "%s;%s\n",ires[i-1],ss[i-1]}}' \
> zakresy.csv
'{ires[NR]=$2;ss[NR]=$3}END{for (i=2;i<=NR;i++) {if (ss[i-1]!=ss[i]&&ss[i-1]=="L") printf "%s;",ires[i];if (ss[i-1]!=ss[i]&&ss[i]=="L") printf "%s;%s\n",ires[i-1],ss[i-1]}}' \
> zakresy.csv