From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Thu, 6 Feb 2020 15:47:42 +0000 (+0100)
Subject: dock generator_v13 24 models
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=1fe43084eddf9a8ab2e9df0864caea1c18bd8090;p=django_unres.git

dock generator_v13 24 models
---

diff --git a/django_simple/todo/jobfiles.py b/django_simple/todo/jobfiles.py
index 982f02d..f78b873 100644
--- a/django_simple/todo/jobfiles.py
+++ b/django_simple/todo/jobfiles.py
@@ -183,7 +183,7 @@ CUTOFF=7.00000 WCORR4=0.00000"""
            + ' BOXZ='+str(instance.boxz) +' '
           
           if instance.type == 'dock':
-             control_line = control_line+'CONSTR_HOMOL=20 '             
+             control_line = control_line+'CONSTR_HOMOL=24 '             
            
           if instance.md_pdbref:
              control_line = control_line+'pdbref '
@@ -289,7 +289,7 @@ CUTOFF=7.00000 WCORR4=0.00000"""
           f.write('READ2SIGMA START_FROM_MODELS\n')
           for i in range(1,10):
            f.write('model0'+str(i)+'.pdb\n')
-          for i in range(10,21):
+          for i in range(10,25):
            f.write('model'+str(i)+'.pdb\n')
 
        if instance.type == 'md' and instance.md_start != 'pdbstart':
@@ -409,9 +409,9 @@ CUTOFF=7.00000 WCORR4=0.00000"""
           elif 'cd $PBS_O_WORKDIR' in line and instance.type == 'dock':
             f2.write(line)
             if instance.dock_peptide:
-             f2.write('../files/generator_v12a plik.pdb plik2.pdb 1 \n')
+             f2.write('../files/generator_v13 plik.pdb plik2.pdb 1 \n')
             else:
-             f2.write('../files/generator_v12a plik.pdb plik2.pdb 0 \n')
+             f2.write('../files/generator_v13 plik.pdb plik2.pdb 0 \n')
             f2.write("sed '/END/q' plik.pdb |grep ATOM > plik1ter.pdb \n")
             f2.write("echo TER >>  plik1ter.pdb \n")
             f2.write("sed '/END/q' plik2.pdb |grep ATOM >> plik1ter.pdb \n")            
@@ -445,7 +445,7 @@ CUTOFF=7.00000 WCORR4=0.00000"""
           if instance.md_2d != '':
                f.write('{:79}'.format(' WITH_DIHED_CONSTR')+'&\n')
           if instance.type == 'dock':
-               f.write('{:79}'.format(' n_ene=19 CONSTR_HOMOL=20')+'&\n')
+               f.write('{:79}'.format(' n_ene=19 CONSTR_HOMOL=24')+'&\n')
           if instance.unres_ff =='NEWCT-9P':
                f.write('{:79}'.format('tormode=2 ')+'&\n')
           f.write('BOXX='+str(instance.boxx)+' BOXY='+str(instance.boxy)+
@@ -462,7 +462,7 @@ CUTOFF=7.00000 WCORR4=0.00000"""
             f.write('READ2SIGMA \n')
             for i in range(1,10):
               f.write('model0'+str(i)+'.pdb\n')
-            for i in range(10,21):
+            for i in range(10,25):
               f.write('model'+str(i)+'.pdb\n')
 
           if instance.md_2d != '':
@@ -517,7 +517,7 @@ CUTOFF=7.00000 WCORR4=0.00000"""
           if instance.md_2d != '':
                f.write('{:79}'.format(' WITH_DIHED_CONSTR')+'&\n')
           if instance.type == 'dock':
-               f.write('{:79}'.format(' CONSTR_HOMOL=20')+'&\n')
+               f.write('{:79}'.format(' CONSTR_HOMOL=24')+'&\n')
           if instance.unres_ff =='NEWCT-9P':
                f.write('{:79}'.format('tormode=2 ')+'&\n')
           f.write('BOXX='+str(instance.boxx)+' BOXY='+str(instance.boxy)+
@@ -531,7 +531,7 @@ CUTOFF=7.00000 WCORR4=0.00000"""
             f.write('READ2SIGMA \n')
             for i in range(1,10):
               f.write('model0'+str(i)+'.pdb\n')
-            for i in range(10,21):
+            for i in range(10,25):
               f.write('model'+str(i)+'.pdb\n')
           if instance.md_2d != '':
              f.write(seq_2d_write_50(seq_2d_xx(instance.md_2d,seq)))
diff --git a/files/generator_v12a b/files/generator_v12a
deleted file mode 100755
index 091190a..0000000
Binary files a/files/generator_v12a and /dev/null differ