X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=files%2Fpbs_md.csh;h=bdf9161ae141bd5a91bb2e64635e08f7656b016a;hb=1c260674ebd5c690868fadea76ecd86e8b7f0b74;hp=8acaec5f335c1a88de023b5417abdbd901a3133b;hpb=533934d3ce690cbee495617d193c7560960e55d5;p=django_unres.git

diff --git a/files/pbs_md.csh b/files/pbs_md.csh
index 8acaec5..bdf9161 100755
--- a/files/pbs_md.csh
+++ b/files/pbs_md.csh
@@ -46,13 +46,25 @@ 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