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'))
12 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)'))
14 logger = logging.getLogger(__name__)
16 def user_directory_path(instance, filename):
17 # file will be uploaded to MEDIA_ROOT/<jobdirname>/plik.pdb
18 return '{0}/{1}'.format(instance.jobdirname, 'plik.pdb')
20 def user_directory_path2(instance, filename):
21 # file will be uploaded to MEDIA_ROOT/<jobdirname>/plik2.pdb
22 return '{0}/{1}'.format(instance.jobdirname, 'plik2.pdb')
24 def user_directory_path3(instance, filename):
25 # file will be uploaded to MEDIA_ROOT/<jobdirname>/plik3.nmr
26 return '{0}/{1}'.format(instance.jobdirname, 'plik3.nmr')
28 # Create your models here.
29 class Task(models.Model):
31 name = models.TextField(max_length=100)
33 ssbond = models.TextField(max_length=2000,default='')
34 # def setssbond(self,x):
35 # self.ssbond = json.dumps(x)
36 # def getssbond(self):
37 # return json.loads(self.ssbond)
39 unres_ff = models.CharField(max_length=20,choices=FF_CHOICE,default='FF2')
40 pdbcode = models.CharField(max_length=6,default='')
42 min_choice = models.CharField(max_length=20,choices=MIN_CHOICE,default='minimize cart')
43 min_overlap = models.BooleanField(default=False)
44 min_searchsc = models.BooleanField(default=False)
45 min_maxmin = models.IntegerField(default=10000)
46 min_maxfun = models.IntegerField(default=15000)
47 min_pdbout = models.BooleanField(default=True)
48 myfile1 = models.FileField(default='',upload_to=user_directory_path)
49 min_unres_pdb = models.BooleanField(default=False)
50 boxx = models.FloatField(default=1000.0)
51 boxy = models.FloatField(default=1000.0)
52 boxz = models.FloatField(default=1000.0)
55 etot = models.FloatField(default=0)
58 results_text = models.TextField(default='')
61 md_seed = models.IntegerField(default=-312345)
62 md_start = models.CharField(max_length=10,choices=MD_START,default='extconf')
63 md_pdbref = models.BooleanField(default=False)
64 md_respa = models.BooleanField(default=True)
65 md_temp = models.FloatField(default=300.0)
66 md_nstep = models.IntegerField(default=200000)
67 md_ntwe = models.IntegerField(default=100)
68 md_ntwx = models.IntegerField(default=1000)
69 md_dt = models.FloatField(default=0.20)
70 md_lang = models.CharField(max_length=10,choices=MD_LANG,default='langevin')
71 md_tau = models.FloatField(default=1.0)
72 md_scal_fric = models.FloatField(default=0.02)
73 md_mdpdb = models.BooleanField(default=True)
74 md_seq = models.TextField(max_length=2000,default='')
75 md_2d = models.TextField(max_length=2000,default='')
76 md_total_steps = models.IntegerField(default=200000)
79 remd_nrep = models.IntegerField(default=8)
80 remd_nstex = models.IntegerField(default=1000)
81 remd_multi_t = models.TextField(max_length=1000,default='["270", "280", "290", "300", "310", "320", "330", "345"]')
82 remd_multi_m = models.TextField(max_length=1000,default='["1", "1", "1", "1", "1", "1", "1", "1"]')
83 # remd_traj1file = models.BooleanField(default=True)
84 # remd_rest1file = models.BooleanField(default=True)
85 remd_cluter_temp = models.FloatField(default=280)
86 remd_model1 = models.TextField(default='')
87 remd_model2 = models.TextField(default='')
88 remd_model3 = models.TextField(default='')
89 remd_model4 = models.TextField(default='')
90 remd_model5 = models.TextField(default='')
91 remd_models = models.TextField(default='')
92 remd_cluster_n = models.IntegerField(default=5)
95 scal_rad = models.FloatField(default=1.0)
96 wsaxs = models.FloatField(default=1000.0)
97 saxs_data = models.TextField(max_length=10000,default='')
100 myfile2 = models.FileField(default='',upload_to=user_directory_path2)
101 pdbcode2 = models.CharField(max_length=6,default='')
102 dock_peptide = models.BooleanField(default=False)
103 md_seq2 = models.TextField(max_length=2000,default='')
106 use_nmr = models.BooleanField(default=False)
107 myfile3 = models.FileField(default='',upload_to=user_directory_path3)
108 nmr_scal = models.FloatField(default=20.0)
109 nmr_fordepth = models.FloatField(default=0.5)
110 nmr_slope = models.FloatField(default=0.05)
111 linijek_nmr=models.IntegerField(default=0)
114 ready = models.BooleanField(default=False)
115 done = models.BooleanField(default=False)
116 running = models.IntegerField(default=0)
117 type = models.CharField(max_length=100,default='')
118 owner = models.ForeignKey(User,default=1)
119 created_date = models.DateTimeField(default=timezone.now)
120 jobdirname = models.CharField(max_length=100,default='')
121 pbsjob = models.CharField(max_length=40,default='')
122 example = models.CharField(max_length=10,default='')
123 damino = models.BooleanField(default=False)
127 return "%s (done)" % self.name
131 def save(self, *args, **kwargs):
132 logger.warning("Task model change (name=%s)" % self.name)
133 logger.warning("Task model change (owner=%s)" % self.owner)
134 super(Task, self).save(*args, **kwargs)