1 from __future__ import unicode_literals
4 from django.db import models
5 from django.contrib.auth.models import User
6 from django.utils import timezone
9 MIN_CHOICE = (('minimize cart','minimize'),('minimize regular','regularize'),('minimize softreg','soft regularize'),('minimize','minimize internal coordinates'))
10 MD_START= (('extconf','extended chain'),('pdbstart','start from pdb'),('rand_conf','random chain'))
11 MD_LANG = (('langevin','Langevin'),('berendsen','Berendsen'))
13 logger = logging.getLogger(__name__)
15 def user_directory_path(instance, filename):
16 # file will be uploaded to MEDIA_ROOT/<jobdirname>/plik.pdb
17 return '{0}/{1}'.format(instance.jobdirname, 'plik.pdb')
20 # Create your models here.
21 class Task(models.Model):
23 name = models.TextField(max_length=100)
25 ssbond = models.TextField(max_length=2000,default='')
26 def setssbond(self,x):
27 self.ssbond = json.dumps(x)
29 return json.loads(self.ssbond)
32 min_choice = models.CharField(max_length=20,choices=MIN_CHOICE,default='minimize cart')
33 min_overlap = models.BooleanField(default=False)
34 min_searchsc = models.BooleanField(default=False)
35 min_maxmin = models.IntegerField(default=10000)
36 min_maxfun = models.IntegerField(default=15000)
37 min_pdbout = models.BooleanField(default=True)
38 myfile1 = models.FileField(default='',upload_to=user_directory_path)
39 min_unres_pdb = models.BooleanField(default=False)
42 etot = models.FloatField(default=0)
45 results_text = models.TextField(default='')
48 md_seed = models.IntegerField(default=-312345)
49 md_start = models.CharField(max_length=10,choices=MD_START,default='extconf')
50 md_pdbref = models.BooleanField(default=False)
51 md_respa = models.BooleanField(default=True)
52 md_temp = models.FloatField(default=300.0)
53 md_nstep = models.IntegerField(default=200000)
54 md_ntwe = models.IntegerField(default=100)
55 md_ntwx = models.IntegerField(default=100)
56 md_dt = models.FloatField(default=0.20)
57 md_lang = models.CharField(max_length=10,choices=MD_LANG,default='langevin')
58 md_tau = models.FloatField(default=1.0)
59 md_scal_fric = models.FloatField(default=0.02)
60 md_mdpdb = models.BooleanField(default=False)
61 md_seq = models.TextField(max_length=2000,default='')
64 remd_nrep = models.IntegerField(default=8)
65 remd_nstex = models.IntegerField(default=1000)
66 remd_multi_t = models.TextField(max_length=1000,default='["270", "280", "290", "300", "310", "320", "330", "345"]')
67 remd_multi_m = models.TextField(max_length=1000,default='["1", "1", "1", "1", "1", "1", "1", "1"]')
68 # remd_traj1file = models.BooleanField(default=True)
69 # remd_rest1file = models.BooleanField(default=True)
70 remd_cluter_temp = models.FloatField(default=280)
71 remd_model1 = models.TextField(default='')
72 remd_model2 = models.TextField(default='')
73 remd_model3 = models.TextField(default='')
74 remd_model4 = models.TextField(default='')
75 remd_model5 = models.TextField(default='')
78 ready = models.BooleanField(default=False)
79 done = models.BooleanField(default=False)
80 running = models.IntegerField(default=0)
81 type = models.CharField(max_length=100,default='')
82 owner = models.ForeignKey(User,default=1)
83 created_date = models.DateTimeField(default=timezone.now)
84 jobdirname = models.CharField(max_length=100,default='')
88 return "%s (done)" % self.name
92 def save(self, *args, **kwargs):
93 logger.warning("Task model change (name=%s)" % self.name)
94 logger.warning("Task model change (owner=%s)" % self.owner)
95 super(Task, self).save(*args, **kwargs)