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