X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=django_simple%2Ftodo%2Fmodels.py;h=0291472b29b54cf54b450dcbc05375bb1c9eeff2;hb=5a52e318fbba09f787c91fadc8d364d16c2d452d;hp=d206b37e785d09b35a946a25cbd23b87fe4aa5b8;hpb=00fcf7b84f8d27f314f1e5a6296e402ec6252bc1;p=django_unres.git

diff --git a/django_simple/todo/models.py b/django_simple/todo/models.py
index d206b37..0291472 100644
--- a/django_simple/todo/models.py
+++ b/django_simple/todo/models.py
@@ -9,7 +9,7 @@ import json
 MIN_CHOICE = (('minimize cart','minimize'),('minimize regular','regularize'),('minimize softreg','soft regularize'),('minimize','minimize internal coordinates'))
 MD_START= (('extconf','extended chain'),('pdbstart','start from pdb'),('rand_conf','random chain'))
 MD_LANG = (('langevin','Langevin'),('berendsen','Berendsen'))
-FF_CHOICE = (('E0LL2Y','JCC 30 2127 (2009) + JCTC 11 817831 (2015)'),('opt-wtfsa-2','JCIM 10.1021/acs.jcim.7b00254 (2017)'))
+FF_CHOICE = (('FF2','FF2 = JCC 30 2127 (2009) + JCTC 11 817-831 (2015)'),('opt-wtfsa-2','OPT-WTFSA-2 = JCIM 57 2364-2377 (2017)'))
 
 logger = logging.getLogger(__name__)
 
@@ -17,6 +17,10 @@ def user_directory_path(instance, filename):
     # file will be uploaded to MEDIA_ROOT/<jobdirname>/plik.pdb
     return '{0}/{1}'.format(instance.jobdirname, 'plik.pdb')
 
+def user_directory_path2(instance, filename):
+    # file will be uploaded to MEDIA_ROOT/<jobdirname>/plik2.pdb
+    return '{0}/{1}'.format(instance.jobdirname, 'plik2.pdb')
+
 
 # Create your models here.
 class Task(models.Model):
@@ -29,7 +33,8 @@ class Task(models.Model):
 #    def getssbond(self):
 #       return json.loads(self.ssbond)
 
-    unres_ff = models.CharField(max_length=20,choices=FF_CHOICE,default='E0LL2Y')
+    unres_ff = models.CharField(max_length=20,choices=FF_CHOICE,default='FF2')
+    pdbcode = models.CharField(max_length=6,default='')
 # minimization
     min_choice = models.CharField(max_length=20,choices=MIN_CHOICE,default='minimize cart')
     min_overlap = models.BooleanField(default=False)
@@ -39,6 +44,9 @@ class Task(models.Model):
     min_pdbout = models.BooleanField(default=True)
     myfile1 = models.FileField(default='',upload_to=user_directory_path)    
     min_unres_pdb = models.BooleanField(default=False)
+    boxx = models.FloatField(default=1000.0)
+    boxy = models.FloatField(default=1000.0)
+    boxz = models.FloatField(default=1000.0)
 
 # minimization output
     etot = models.FloatField(default=0)
@@ -61,6 +69,8 @@ class Task(models.Model):
     md_scal_fric = models.FloatField(default=0.02)
     md_mdpdb = models.BooleanField(default=False)
     md_seq = models.TextField(max_length=2000,default='')
+    md_2d = models.TextField(max_length=2000,default='')
+    md_total_steps = models.IntegerField(default=200000)
     
 #remd
     remd_nrep = models.IntegerField(default=8)
@@ -75,6 +85,15 @@ class Task(models.Model):
     remd_model3 = models.TextField(default='')
     remd_model4 = models.TextField(default='')
     remd_model5 = models.TextField(default='')
+
+#saxs
+    scal_rad = models.FloatField(default=1.0)
+    wsaxs = models.FloatField(default=1000.0)
+    saxs_data = models.TextField(max_length=10000,default='')
+
+#dock
+    myfile2 = models.FileField(default='',upload_to=user_directory_path2)        
+    pdbcode2 = models.CharField(max_length=6,default='')
     
 # system    
     ready = models.BooleanField(default=False)
@@ -84,6 +103,8 @@ class Task(models.Model):
     owner = models.ForeignKey(User,default=1)
     created_date = models.DateTimeField(default=timezone.now)
     jobdirname = models.CharField(max_length=100,default='')
+    example = models.CharField(max_length=10,default='')
+    damino = models.BooleanField(default=False)
     
     def __str__(self):
         if self.done: