X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=django_simple%2Ftodo%2Fmodels.py;h=ba4f3cb69123437522fe6f2f67ffb8e0de77b037;hb=cba1e1caa3183c0a655aa671a0a4a78b60931665;hp=765e3c635b36ccaf09b99ac1f99f9694b22599f8;hpb=a3b7f27a81cf442cdeeaff5b9c9b52298c282f5a;p=django_unres.git

diff --git a/django_simple/todo/models.py b/django_simple/todo/models.py
index 765e3c6..ba4f3cb 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 = (('FF2','FF2 = JCC 30 2127 (2009) + JCTC 11 817-831 (2015)'),('opt-wtfsa-2','OPT-WTFSA-2 = JCIM 57 2364-2377 (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)'),('NEWCT-9P','NEWCT-9P = JCP 150 155104 (2019)'))
 
 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):
@@ -58,14 +62,15 @@ class Task(models.Model):
     md_temp = models.FloatField(default=300.0)
     md_nstep = models.IntegerField(default=200000)
     md_ntwe = models.IntegerField(default=100)
-    md_ntwx = models.IntegerField(default=100)
+    md_ntwx = models.IntegerField(default=1000)
     md_dt = models.FloatField(default=0.20)
     md_lang = models.CharField(max_length=10,choices=MD_LANG,default='langevin')
     md_tau = models.FloatField(default=1.0)
     md_scal_fric = models.FloatField(default=0.02)
-    md_mdpdb = models.BooleanField(default=False)
+    md_mdpdb = models.BooleanField(default=True)
     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)
@@ -85,7 +90,10 @@ class Task(models.Model):
     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)
@@ -96,6 +104,7 @@ class Task(models.Model):
     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: