django_simple/todo/forms.py

   1 from django import forms
   2 from .models import Task
   3 from .models import MIN_CHOICE
   4 from .models import MD_START
   5 from .models import MD_LANG
   6 from .models import FF_CHOICE
   7 import json
   8 import urllib
   9
  10
  11 class MultiWidgetBasic(forms.MultiWidget):
  12     def __init__(self, count, attrs=None):
  13         self.count=count
  14         widgets = []
  15         for i in range(self.count):
  16            widgets.append(forms.TextInput())
  17         super(MultiWidgetBasic, self).__init__(widgets, attrs)
  18
  19     template_name = 'multi.html'
  20
  21     def decompress(self, value):
  22         if value:
  23             return json.loads(value)
  24         else:
  25             return ['', '']
  26
  27
  28 class MultiExampleField(forms.fields.MultiValueField):
  29     def __init__(self, count, *args, **kwargs):
  30         self.count=count
  31         self.widget = MultiWidgetBasic(self.count)
  32         list_fields = []
  33         for i in range(self.count):
  34            list_fields.append(forms.fields.CharField(max_length=15))
  35         super(MultiExampleField, self).__init__(list_fields, *args, **kwargs)
  36
  37     def compress(self, values):
  38         ## compress list to single object
  39         return json.dumps(values)
  40
  41
  42 class TaskForm(forms.Form):
  43     name = forms.CharField(max_length=20)
  44
  45
  46 class TaskForm_min(forms.Form):
  47      name = forms.CharField(max_length=20)
  48      file1 = forms.FileField(label='Upload a PDB file',required=False,
  49       help_text='continuous (without breaks) protein chains,use TER to divide chains')
  50      pdbid = forms.CharField(min_length=4,max_length=4,required=False,
  51       widget=forms.TextInput(attrs={'size':4, 'maxlength':4, 'title':'PDB code'}),
  52       label='or PDB code')
  53
  54      def clean(self):
  55              cleaned_data = super(TaskForm_min, self).clean()
  56
  57              pdbid = cleaned_data.get("pdbid")
  58              file1 = cleaned_data.get("file1")
  59
  60              if not pdbid and not file1:
  61                 msg = 'provide pdb file or pdb code'
  62                 self.add_error('file1', msg)
  63
  64              if pdbid:
  65                test=urllib.urlopen('http://files.rcsb.org/download/'+pdbid+'.pdb')
  66                if test.code != 200:
  67                  msg = 'wrong pdb code'
  68                  self.add_error('pdbid', msg)
  69                test.close()
  70
  71 class TaskForm_min_a(forms.Form):
  72      name = forms.CharField(max_length=20)
  73
  74      unres_ff = forms.ChoiceField(choices=FF_CHOICE,widget=forms.RadioSelect,
  75                            label='Force Field',initial='E0LL2Y')
  76      min_choice = forms.ChoiceField(choices=MIN_CHOICE,label='minimization algorithm')
  77      min_overlap = forms.BooleanField(required=False,label='remove overlap')
  78      min_searchsc = forms.BooleanField(required=False,label='MC for sidechain overlap')
  79      min_maxmin = forms.IntegerField(label='MAXMIN',initial=10000,
  80                   help_text='maximum number of iterations')
  81      min_maxfun = forms.IntegerField(label='MAXFUN',initial=15000,
  82                   help_text='maximum number of function evaluations')
  83      file1 = forms.FileField(label='Upload a PDB file',
  84         help_text='continuous (without breaks) protein chains,use TER to divide chains')
  85
  86      min_unres_pdb = forms.BooleanField(required=False,label='uploaded input unres PDB',
  87                   help_text='(CA and CB atoms only, CB represents SC in UNRES)')
  88      min_pdbout = forms.BooleanField(required=False,label='output PDB',initial='true')
  89      boxx = forms.FloatField(label='Box X',initial=1000.0,
  90                        help_text='box x dimension')
  91      boxy = forms.FloatField(label='Box Y',initial=1000.0,
  92                        help_text='box y dimension')
  93      boxz = forms.FloatField(label='Box Z',initial=1000.0,
  94                        help_text='box z dimension')
  95
  96
  97 class TaskForm_md(forms.Form):
  98      name = forms.CharField(max_length=20)
  99
 100      md_start = forms.ChoiceField(choices=MD_START,widget=forms.RadioSelect,
 101                       label='starting structure',initial='extconf')
 102      md_seq = forms.CharField(label='Sequence',
 103                      help_text='aminoacid sequence using one letter code<br>'+
 104                      'field is ignored when uploading starting/reference PDB file',
 105                      required=False,
 106                      widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
 107      file1 = forms.FileField(label='Upload a PDB file',required=False,
 108                   help_text='starting structure for pdbstart/reference structure')
 109      md_pdbref = forms.BooleanField(required=False,label='PDB reference structure')
 110      md_temp = forms.FloatField(label='temperature',initial=300,
 111                   help_text='bath temperature')
 112      md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
 113                   help_text='total number of steps')
 114      md_seed = forms.IntegerField(label='SEED',initial=-39912345,
 115                   help_text='seed for random number generator')
 116
 117      def clean(self):
 118              cleaned_data = super(TaskForm_md, self).clean()
 119
 120              md_start = cleaned_data.get("md_start")
 121              file1 = cleaned_data.get("file1")
 122              md_seq = cleaned_data.get("md_seq")
 123              md_pdbref = cleaned_data.get("md_pdbref")
 124
 125              if md_start == 'pdbstart' and not file1:
 126                 msg = 'pdbstart with no PDB file'
 127                 self.add_error('file1', msg)
 128
 129              if md_pdbref and not file1:
 130                 msg = 'pdbref with no PDB file'
 131                 self.add_error('file1', msg)
 132
 133
 134              if md_start != 'pdbstart' and not md_pdbref and not md_seq:
 135                 msg = 'extended/random chain with no sequence'
 136                 self.add_error('md_seq', msg)
 137
 138
 139 class TaskForm_md_a(forms.Form):
 140      name = forms.CharField(max_length=20)
 141
 142      unres_ff = forms.ChoiceField(choices=FF_CHOICE,widget=forms.RadioSelect,
 143                            label='Force Field',initial='E0LL2Y')
 144      md_start = forms.ChoiceField(choices=MD_START,widget=forms.RadioSelect,
 145                       label='starting structure',initial='extconf')
 146      md_seq = forms.CharField(label='Sequence',
 147                      help_text='aminoacid sequence using one letter code<br>'+
 148                      'field is ignored when uploading starting/reference PDB file',
 149                      required=False,
 150                      widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
 151      file1 = forms.FileField(label='Upload a PDB file',required=False,
 152                   help_text='starting structure for pdbstart/reference structure')
 153      md_pdbref = forms.BooleanField(required=False,label='PDB reference structure')
 154      md_temp = forms.FloatField(label='temperature',initial=300,
 155                   help_text='bath temperature')
 156      md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
 157                   help_text='total number of steps')
 158      md_seed = forms.IntegerField(label='SEED',initial=-39912345,
 159                   help_text='seed for random number generator')
 160
 161      md_ntwe = forms.IntegerField(label='NTWE',initial=1000,
 162                help_text='write statfile every ntwe steps')
 163      md_ntwx = forms.IntegerField(label='NTWX',initial=1000,
 164                help_text='write trajectory every ntwe steps')
 165      md_dt = forms.FloatField(label='DT',initial=0.2,
 166                   help_text='time step [mtu]')
 167      md_lang = forms.ChoiceField(choices=MD_LANG,label='thermostat')
 168      md_tau = forms.FloatField(label='tau_bath',initial=1.0,
 169                   help_text='coupling to the thermal bath (Berendsen)')
 170      md_scal_fric = forms.FloatField(label='scal_froc',initial=0.02,
 171                   help_text='scaling of the friction coefficients (Langevin)')
 172      md_mdpdb = forms.BooleanField(required=False,label='trajectory as PDB')
 173
 174      boxx = forms.FloatField(label='Box X',initial=1000.0,
 175                        help_text='box x dimension')
 176      boxy = forms.FloatField(label='Box Y',initial=1000.0,
 177                        help_text='box y dimension')
 178      boxz = forms.FloatField(label='Box Z',initial=1000.0,
 179                        help_text='box z dimension')
 180
 181      def clean(self):
 182              cleaned_data = super(TaskForm_md_a, self).clean()
 183
 184              md_start = cleaned_data.get("md_start")
 185              file1 = cleaned_data.get("file1")
 186              md_seq = cleaned_data.get("md_seq")
 187              md_pdbref = cleaned_data.get("md_pdbref")
 188
 189              if md_start == 'pdbstart' and not file1:
 190                 msg = 'pdbstart with no PDB file'
 191                 self.add_error('file1', msg)
 192
 193              if md_pdbref and not file1:
 194                 msg = 'pdbref with no PDB file'
 195                 self.add_error('file1', msg)
 196
 197
 198              if md_start != 'pdbstart' and not md_pdbref and not md_seq:
 199                 msg = 'extended/random chain with no sequence'
 200                 self.add_error('md_seq', msg)
 201
 202
 203 class TaskForm_remd(forms.Form):
 204      name = forms.CharField(max_length=20)
 205
 206      md_start = forms.ChoiceField(choices=MD_START,widget=forms.RadioSelect,
 207                       label='starting structure',initial='extconf')
 208      md_seq = forms.CharField(label='Sequence',
 209                      help_text='aminoacid sequence using one letter code<br>'+
 210                         'field is ignored when uploading starting/reference PDB file',
 211                      required=False,
 212                      widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
 213      file1 = forms.FileField(label='Upload a PDB file',required=False,
 214                   help_text='starting structure for pdbstart/reference structure')
 215      md_pdbref = forms.BooleanField(required=False,label='PDB reference structure')
 216      md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
 217                   help_text='total number of steps')
 218      md_seed = forms.IntegerField(label='SEED',initial=-39912345,
 219                   help_text='seed for random number generator')
 220
 221      def clean(self):
 222              cleaned_data = super(TaskForm_remd, self).clean()
 223
 224              md_start = cleaned_data.get("md_start")
 225              file1 = cleaned_data.get("file1")
 226              md_seq = cleaned_data.get("md_seq")
 227              md_pdbref = cleaned_data.get("md_pdbref")
 228
 229              if md_start == 'pdbstart' and not file1:
 230                 msg = 'pdbstart with no PDB file'
 231                 self.add_error('file1', msg)
 232
 233              if md_pdbref and not file1:
 234                 msg = 'pdbref with no PDB file'
 235                 self.add_error('file1', msg)
 236
 237              if md_start != 'pdbstart' and not md_pdbref and not md_seq:
 238                 msg = 'extended/random chain with no sequence'
 239                 self.add_error('md_seq', msg)
 240
 241
 242 class TaskForm_remd_a(forms.Form):
 243      name = forms.CharField(max_length=20)
 244
 245      unres_ff = forms.ChoiceField(choices=FF_CHOICE,widget=forms.RadioSelect,
 246                            label='Force Field',initial='E0LL2Y')
 247      md_start = forms.ChoiceField(choices=MD_START,widget=forms.RadioSelect,
 248                       label='starting structure',initial='extconf')
 249      md_seq = forms.CharField(label='Sequence',
 250                      help_text='aminoacid sequence using one letter code<br>'+
 251                       'field is ignored when uploading starting/reference PDB file',
 252                      required=False,
 253                      widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
 254      file1 = forms.FileField(label='Upload a PDB file',required=False,
 255                   help_text='starting structure for pdbstart/reference structure')
 256      md_pdbref = forms.BooleanField(required=False,label='PDB reference structure')
 257      md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
 258                   help_text='total number of steps')
 259      md_seed = forms.IntegerField(label='SEED',initial=-39912345,
 260                   help_text='seed for random number generator')
 261      md_ntwe = forms.IntegerField(label='NTWE',initial=1000,
 262                help_text='write statfile every ntwe steps')
 263      md_dt = forms.FloatField(label='DT',initial=0.2,
 264                   help_text='time step [mtu]')
 265      md_lang = forms.ChoiceField(choices=MD_LANG,label='thermostat')
 266      md_tau = forms.FloatField(label='tau_bath',initial=1.0,
 267                   help_text='coupling to the thermal bath (Berendsen)')
 268      md_scal_fric = forms.FloatField(label='scal_froc',initial=0.02,
 269                   help_text='scaling of the friction coefficients (Langevin)')
 270      remd_nrep = forms.IntegerField(label='NREP',initial=8,
 271                   help_text='number of replicas')
 272      remd_nstex = forms.IntegerField(label='NSTEX',initial=1000,
 273                   help_text='exchange and write trajectory every nstex steps')
 274      md_ntwx = forms.IntegerField(label='NTWX',initial=1000,
 275                help_text='write trajectory every ntwx steps')
 276      remd_cluter_temp = forms.FloatField(label='TEMPER',
 277                   help_text='temperature for cluster analysis',initial=280)
 278 #     remd_traj1file = forms.BooleanField(required=False,label='single trajectory file',initial='true')
 279 #     remd_rest1file = forms.BooleanField(required=False,label='single restart file',initial='true')
 280
 281      boxx = forms.FloatField(label='Box X',initial=1000.0,
 282                        help_text='box x dimension')
 283      boxy = forms.FloatField(label='Box Y',initial=1000.0,
 284                        help_text='box y dimension')
 285      boxz = forms.FloatField(label='Box Z',initial=1000.0,
 286                        help_text='box z dimension')
 287
 288
 289      def clean(self):
 290              cleaned_data = super(TaskForm_remd_a, self).clean()
 291
 292              md_start = cleaned_data.get("md_start")
 293              file1 = cleaned_data.get("file1")
 294              md_seq = cleaned_data.get("md_seq")
 295              md_pdbref = cleaned_data.get("md_pdbref")
 296
 297              if md_start == 'pdbstart' and not file1:
 298                 msg = 'pdbstart with no PDB file'
 299                 self.add_error('file1', msg)
 300
 301              if md_pdbref and not file1:
 302                 msg = 'pdbref with no PDB file'
 303                 self.add_error('file1', msg)
 304
 305
 306              if md_start != 'pdbstart' and not md_pdbref and not md_seq:
 307                 msg = 'extended/random chain with no sequence'
 308                 self.add_error('md_seq', msg)
 309
 310
 311 class TaskForm_list(forms.Form):
 312     name = forms.CharField(max_length=20,disabled=True,required=False)
 313     nrep = forms.IntegerField(disabled=True,required=False,label='NREP')
 314
 315     def __init__(self, count, *args, **kwargs):
 316         super(TaskForm_list, self).__init__(*args, **kwargs)
 317         self.count=count
 318         self.fields['temperatures'] = MultiExampleField(self.count)
 319         self.fields['multiplexing'] = MultiExampleField(self.count)
 320
 321
 322