UNRES-Dock peptide sequence no pdb

[django_unres.git] / django_simple / todo / views.py

diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index 9c4f9ea..1136355 100644 (file)
--- a/django_simple/todo/views.py
+++ b/django_simple/todo/views.py
@@ -764,13 +764,20 @@ def add_dock(request,task_id):
              if pdbid2:
               task.myfile2=load_pdbid(pdbid2,task.jobdirname,'plik2.pdb')
               task.pdbcode2=pdbid2
+              seq2,ssbond2=from_pdb(task.myfile2)
              else:
               task.myfile2=form.cleaned_data["file2"]
+              if not task.myfile2:
+                seq2=seq_add_x(form.cleaned_data["md_seq"])
+                task.md_seq2=seq2
+              else:
+                seq2,ssbond2=from_pdb(task.myfile2)
 
              task.md_ntwx=task.remd_nstex 
              task.md_start="pdbstart"
              task.remd_multi_m='["3", "3", "3", "3", "3", "3", "3", "3"]'
-             task.md_pdbref=True
+             if task.md_seq2 =='':  
+               task.md_pdbref=True
              task.md_respa=False
              task.ssbond=""
              task.dock_peptide=form.cleaned_data["dock_peptide"]
@@ -778,7 +785,7 @@ def add_dock(request,task_id):
              task.md_seq=""
 
              seq1,ssbond1=from_pdb(task.myfile1)
-             seq2,ssbond2=from_pdb(task.myfile2)
+
              
              if seq1[-1]=='X' and seq2[0]=='X':
               seq=seq1+seq2
@@ -800,7 +807,10 @@ def add_dock(request,task_id):
               task.damino=True
 
              box1=dock_box(task.myfile1)
-             box2=dock_box(task.myfile2)
+             if task.myfile2:
+              box2=dock_box(task.myfile2)
+             else:
+              box2=len(task.md_seq2)*2.0
              task.boxx=(box1+box2)*1.2+20
              task.boxy=(box1+box2)*1.2+20
              task.boxz=(box1+box2)*1.2+20
@@ -1123,7 +1133,7 @@ def refresh_done0(task):
          task.results_text=text
 
 
-         if task.md_pdbref and task.type=='remd' or task.type=='dock':
+         if task.md_pdbref and task.type=='remd' or task.type=='dock' and task.md_seq2 == '':
          
           for i in range(1,6):
            try: