X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=django_simple%2Ftodo%2Fviews.py;h=118de5213ba9508036ba1d7153018c4d54736da8;hb=4e20166e24578902a411d288474a5079dfc981a2;hp=f91e57c4b07e069e7f6bcb490a2d9deffbff2fab;hpb=614751bcbe1c1dc959ff55fef202019e691115d8;p=django_unres.git

diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index f91e57c..118de52 100644
--- a/django_simple/todo/views.py
+++ b/django_simple/todo/views.py
@@ -314,6 +314,9 @@ def add_md(request,task_id):
              if task.md_start != "pdbstart":
                 task.ssbond=''
 
+             if any(c.islower() for c in seq):
+              task.md_respa=False
+
              task.ready=True
              
              task.save()
@@ -382,6 +385,8 @@ def add_md_a(request,task_id):
              task.md_mdpdb=form.cleaned_data["md_mdpdb"]
              task.unres_ff=form.cleaned_data["unres_ff"]
              task.md_respa=form.cleaned_data["md_respa"]             
+             if any(c.islower() for c in seq):
+              task.md_respa=False
              task.boxx=form.cleaned_data["boxx"]
              task.boxy=form.cleaned_data["boxy"]             
              task.boxz=form.cleaned_data["boxz"]             
@@ -443,6 +448,9 @@ def add_remd(request,task_id):
 
              task.md_nstep=form.cleaned_data["md_nstep"]
 
+             if any(c.islower() for c in seq):
+              task.md_respa=False
+
 
              task.ready=True
              
@@ -518,7 +526,7 @@ def add_remd_a(request,task_id):
         data= {'name':task.name,'pdbid':'2KMS','md_pdbref':True,'md_start':'pdbstart',
         'md_2d':'----EEEEEE-EEEEE-------EEEEEEEEE--EEEEEE-EEEE---EEEEEEEEE-----EEEEEEE-EEE-HHHHH-EEEE-EEEEEEEEE----EEEEEE---EEE-----',
          'md_nstep':200000,'md_lang':'langevin','unres_ff':'FF2','md_seed':-39912345,
-         'remd_cluter_temp':280, 
+         'remd_cluter_temp':280, 'min_maxfun':50,
          'scal_rad':5.0,'wsaxs':1000.0,'saxs_data':
 """0.7100E-00 0.2036E-03
 0.1420E+01 0.4221E-03
@@ -665,6 +673,9 @@ def add_remd_a(request,task_id):
              task.md_ntwx=form.cleaned_data["md_ntwx"]             
              task.md_ntwe=form.cleaned_data["md_ntwe"]
              task.md_respa=form.cleaned_data["md_respa"]
+             if any(c.islower() for c in seq):
+              task.md_respa=False
+             
 #             task.remd_traj1file=form.cleaned_data["remd_traj1file"]
 #             task.remd_rest1file=form.cleaned_data["remd_rest1file"]