dock adv seq2 no pdbref correction

[django_unres.git] / files / pbs_md.csh

diff --git a/files/pbs_md.csh b/files/pbs_md.csh
index d5344d9..bdf9161 100755 (executable)
--- a/files/pbs_md.csh
+++ b/files/pbs_md.csh
@@ -39,20 +39,32 @@ else
  awk '{if ( NF == 10 ) print}' file_GB000.stat > md.stat
 endif
 
-../../files/matplotlib_fit_hist.py $dimen3
+../files/matplotlib_fit_hist.py $dimen3
 rm md.stat
 
 if ( -f "file_MD000.pdb" ) then
  mkdir tmp
  /users2/local/pymol_1.6/pymol -c ../files/movie.pml
  ffmpeg2theora tmp/aa%4d.png -o md.ogv
- rm -rf tmp
+ if ( `grep -c pdbstart file.inp` ) then
+  /users2/local/pymol_1.6/pymol -c ../files/overlap.pml
+  ../files/fluct_plot.py intra_fit.pdb > fluctuations.txt
+  /users2/local/pymol_1.6/pymol -c -r ../files/fluct.py
+  rm -f intra_fit.pdb
+ endif
+ rm -rf tmp 
 else
  /users2/czarek/UNRES/git3_tmp/build/bin/xdrf2pdb-mult one file.seq file_MD000.cx
  mkdir tmp
  /users2/local/pymol_1.6/pymol -c ../files/movie.pml
  ffmpeg2theora tmp/aa%4d.png -o md.ogv
- rm -rf tmp file_MD000.pdb
+ if ( `grep -c pdbstart file.inp` ) then 
+  /users2/local/pymol_1.6/pymol -c ../files/overlap.pml
+  ../files/fluct_plot.py intra_fit.pdb > fluctuations.txt
+  /users2/local/pymol_1.6/pymol -c -r ../files/fluct.py
+  rm -f intra_fit.pdb
+ endif
+ rm -rf tmp file_MD000.pdb 
 endif
 
 touch finished