X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=files%2Fpbs8.csh;h=02bd93b593e5465b011a07828d564a8cce7c5cc7;hb=d818722a1fbd1ccd64f5c744afae35f303e82025;hp=f554a0b50ec0b37463b9c19550ee82c54330161a;hpb=09ac4e3f826a0db6a950fe125bbea6c5286fbe27;p=django_unres.git

diff --git a/files/pbs8.csh b/files/pbs8.csh
index f554a0b..02bd93b 100755
--- a/files/pbs8.csh
+++ b/files/pbs8.csh
@@ -98,6 +98,16 @@ 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