dock DockQ

[django_unres.git] / files / pbs8_new.csh

diff --git a/files/pbs8_new.csh b/files/pbs8_new.csh
index cdd73f6..0c87f80 100755 (executable)
--- a/files/pbs8_new.csh
+++ b/files/pbs8_new.csh
@@ -98,6 +98,17 @@ if ( `grep -c pdbref file.inp` ) then
  awk '{printf "%s%s%s\n",substr($0,0,21)," ",substr($0,23)}' plik.pdb > tmp.pdb
  if ( -f "plik1ter.pdb" ) then
   grep -v TER plik1ter.pdb | awk '{printf "%s%s%s\n",substr($0,0,21)," ",substr($0,23)}' > tmp.pdb
+  /users2/local/mmtsb/perl/convpdb.pl -setchain A -renumber 1 -out generic_noh plik.pdb |grep ATOM > plik1chain.pdb
+  /users2/local/mmtsb/perl/convpdb.pl -setchain B -renumber 1 -out generic_noh plik2.pdb |grep ATOM >> plik1chain.pdb  
+  foreach i (`seq 1 5`)
+    sed /TER/q MODEL$i.pdb_ > tmp1.pdb
+    /users2/local/mmtsb/perl/convpdb.pl -setchain A -renumber 1 -out generic_noh tmp1.pdb |grep ATOM > MODEL${i}chain.pdb    
+    sed '0,/TER/d' MODEL$i.pdb_ > tmp2.pdb
+    /users2/local/mmtsb/perl/convpdb.pl -setchain B -renumber 1 -out generic_noh tmp2.pdb |grep ATOM >> MODEL${i}chain.pdb    
+    rm tmp1.pdb tmp2.pdb MODEL$i.pdb_
+    ../files/DockQ.py MODEL${i}chain.pdb plik1chain.pdb > dockq_$i.out
+  end
+
  endif
  /users2/local/mmtsb/perl/convpdb.pl -renumber 1 -out generic tmp.pdb > plik1.pdb
  rm tmp.pdb