tmscore piasek4

[django_unres.git] / files / pbs8.csh

diff --git a/files/pbs8.csh b/files/pbs8.csh
index 32055ca..d7ec507 100755 (executable)
--- a/files/pbs8.csh
+++ b/files/pbs8.csh
@@ -45,9 +45,16 @@ $MPIRUN -machinefile $PBS_NODEFILE -np 2 $WHAM_BIN
 
 #test images
 setenv line `awk '{}END{print int(NR*0.2)}' file_GB000.stat`
-tail -q -n +$line file_GB*.stat >remd_all.stat
+
+if ( `grep -c pdbref file.inp` ) then
+ tail -q -n +$line file_GB*.stat |  awk '{if ( NF == 14 ) print}' >remd_all.stat
+ cat file_GB*.stat |  awk '{if ( NF == 14 ) print}' > remd_all0.stat
+else
+ tail -q -n +$line file_GB*.stat |  awk '{if ( NF == 10 ) print}' >remd_all.stat
+ cat file_GB*.stat |awk '{if ( NF == 10 ) print}' > remd_all0.stat
+endif
 ../files/matplotlib_hist.py $temperatures
-rm remd_all.stat
+rm remd_all.stat remd_all0.stat
 
 #CLUSTER WHAM
 setenv INPUT file_cluster
@@ -65,5 +72,11 @@ ln -s file_wham_T*K_ave.pdb ave
 rm ave
 /users2/local/pymol_1.6/pymol -c ../files/model.pml
 
+/users2/local/bin/tmscore MODEL1.pdb plik.pdb > tmscore1.out
+/users2/local/bin/tmscore MODEL2.pdb plik.pdb > tmscore2.out
+/users2/local/bin/tmscore MODEL3.pdb plik.pdb > tmscore3.out
+/users2/local/bin/tmscore MODEL4.pdb plik.pdb > tmscore4.out
+/users2/local/bin/tmscore MODEL5.pdb plik.pdb > tmscore5.out
+
 #END
 touch finished