X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=django_simple%2Ftodo%2Fforms.py;h=04de3b2496d3a59db2c291b9fd8c5c8f35c20b58;hb=09ac4e3f826a0db6a950fe125bbea6c5286fbe27;hp=c279f08e7374cf5a64969ef65bc8f3e1998d7aca;hpb=4e20166e24578902a411d288474a5079dfc981a2;p=django_unres.git diff --git a/django_simple/todo/forms.py b/django_simple/todo/forms.py index c279f08..04de3b2 100644 --- a/django_simple/todo/forms.py +++ b/django_simple/todo/forms.py @@ -208,7 +208,7 @@ class TaskForm_md(forms.Form): md_temp = forms.FloatField(label='temperature',initial=300, help_text='bath temperature') md_nstep = forms.IntegerField(label='NSTEP',initial=200000, - help_text='total number of steps') + help_text='total number of steps',max_value=10000000) md_seed = forms.IntegerField(label='SEED',initial=-39912345, help_text='seed for random number generator') @@ -271,14 +271,14 @@ class TaskForm_md_a(forms.Form): md_temp = forms.FloatField(label='temperature',initial=300, help_text='bath temperature') md_nstep = forms.IntegerField(label='NSTEP',initial=200000, - help_text='total number of steps') + help_text='total number of steps',max_value=10000000) md_seed = forms.IntegerField(label='SEED',initial=-39912345, help_text='seed for random number generator') md_ntwe = forms.IntegerField(label='NTWE',initial=1000, help_text='write statfile every ntwe steps') md_ntwx = forms.IntegerField(label='NTWX',initial=1000, - help_text='write trajectory every ntwe steps') + help_text='write trajectory every ntwe steps',min_value=100) md_dt = forms.FloatField(label='DT',initial=0.2, help_text='time step [mtu=48.9 fs]') md_lang = forms.ChoiceField(choices=MD_LANG,label='thermostat') @@ -351,7 +351,7 @@ class TaskForm_remd(forms.Form): label='or PDB code (:chain)') md_pdbref = forms.BooleanField(required=False,label='PDB reference structure') md_nstep = forms.IntegerField(label='NSTEP',initial=200000, - help_text='total number of steps') + help_text='total number of steps',max_value=10000000) md_seed = forms.IntegerField(label='SEED',initial=-39912345, help_text='seed for random number generator') @@ -410,7 +410,7 @@ class TaskForm_remd_a(forms.Form): label='or PDB code (:chain)') md_pdbref = forms.BooleanField(required=False,label='PDB reference structure') md_nstep = forms.IntegerField(label='NSTEP',initial=200000, - help_text='total number of steps') + help_text='total number of steps',max_value=10000000) md_seed = forms.IntegerField(label='SEED',initial=-39912345, help_text='seed for random number generator') md_ntwe = forms.IntegerField(label='NTWE',initial=1000, @@ -429,7 +429,7 @@ class TaskForm_remd_a(forms.Form): help_text='number of replicas') remd_nstex = forms.IntegerField(label='NSTEX',initial=1000, help_text='exchange and write trajectory every nstex steps') - md_ntwx = forms.IntegerField(label='NTWX',initial=1000, + md_ntwx = forms.IntegerField(label='NTWX',initial=1000,min_value=100, help_text='write trajectory every ntwx steps') remd_cluter_temp = forms.FloatField(label='TEMPER', help_text='temperature for cluster analysis',initial=280) @@ -495,6 +495,150 @@ class TaskForm_remd_a(forms.Form): self.add_error('md_2d',msg) +class TaskForm_dock(forms.Form): + name = forms.CharField(max_length=40,widget=forms.TextInput(attrs={'size':40, 'maxlength':40})) + + file1 = forms.FileField(label='Upload a PDB file1',required=False, + help_text='starting structure for chain1') + pdbid = forms.CharField(min_length=4,max_length=6,required=False, + widget=forms.TextInput(attrs={'size':6, 'maxlength':6, 'title':'PDB code or PDB code:chain id'}), + label='or PDB code (:chain)') + + + file2 = forms.FileField(label='Upload a PDB file2',required=False, + help_text='starting structure for chain2') + pdbid2 = forms.CharField(min_length=4,max_length=6,required=False, + widget=forms.TextInput(attrs={'size':6, 'maxlength':6, 'title':'PDB code or PDB code:chain id'}), + label='or PDB code (:chain)') + + + md_nstep = forms.IntegerField(label='NSTEP',initial=200000, + help_text='total number of steps', max_value=10000000) + md_seed = forms.IntegerField(label='SEED',initial=-39912345, + help_text='seed for random number generator') + + def clean(self): + cleaned_data = super(TaskForm_dock, self).clean() + + file1 = cleaned_data.get("file1") + pdbid = cleaned_data.get("pdbid") + file2 = cleaned_data.get("file2") + pdbid2 = cleaned_data.get("pdbid2") + + + if not (file1 or pdbid): + msg = 'no PDB file or code for chain1' + self.add_error('file1', msg) + + if not (file2 or pdbid2): + msg = 'no PDB file or code for chain2' + self.add_error('file2', msg) + + if pdbid: + msg=pdb_code_chain(pdbid) + if msg != '': + self.add_error('pdbid',msg) + + if file1: + msg=pdb_missing_res_chain(file1,'') + if msg != '': + self.add_error('file1',msg) + + if pdbid2: + msg=pdb_code_chain(pdbid2) + if msg != '': + self.add_error('pdbid2',msg) + + if file2: + msg=pdb_missing_res_chain(file2,'') + if msg != '': + self.add_error('file2',msg) + +class TaskForm_dock_a(forms.Form): + name = forms.CharField(max_length=40,widget=forms.TextInput(attrs={'size':40, 'maxlength':40})) + + file1 = forms.FileField(label='Upload a PDB file1',required=False, + help_text='starting structure for chain1') + pdbid = forms.CharField(min_length=4,max_length=6,required=False, + widget=forms.TextInput(attrs={'size':6, 'maxlength':6, 'title':'PDB code or PDB code:chain id'}), + label='or PDB code (:chain)') + + + file2 = forms.FileField(label='Upload a PDB file2',required=False, + help_text='starting structure for chain2') + pdbid2 = forms.CharField(min_length=4,max_length=6,required=False, + widget=forms.TextInput(attrs={'size':6, 'maxlength':6, 'title':'PDB code or PDB code:chain id'}), + label='or PDB code (:chain)') + + + md_nstep = forms.IntegerField(label='NSTEP',initial=200000, + help_text='total number of steps', max_value=10000000) + md_seed = forms.IntegerField(label='SEED',initial=-39912345, + help_text='seed for random number generator') + + + unres_ff = forms.ChoiceField(choices=FF_CHOICE,widget=forms.RadioSelect, + label='Force Field',initial='FF2') + + md_ntwe = forms.IntegerField(label='NTWE',initial=1000, + help_text='write statfile every ntwe steps') + md_dt = forms.FloatField(label='DT',initial=0.2, + help_text='time step [mtu = 48.9 fs]') + md_lang = forms.ChoiceField(choices=MD_LANG,label='thermostat') + md_tau = forms.FloatField(label='tau_bath',initial=1.0, + help_text='coupling to the thermal bath (Berendsen)') + md_scal_fric = forms.FloatField(label='scal_froc',initial=0.02, + help_text='scaling of the friction coefficients (Langevin)') + min_maxfun = forms.IntegerField(label='MAXFUN',initial=5000, + help_text='preminim maximum number of function evaluations
'+ + 'used for start from pdb or random start') + remd_nrep = forms.IntegerField(label='NREP',initial=8, + help_text='number of replicas') + remd_nstex = forms.IntegerField(label='NSTEX',initial=1000, + help_text='exchange and write trajectory every nstex steps') + md_ntwx = forms.IntegerField(label='NTWX',initial=1000,min_value=100, + help_text='write trajectory every ntwx steps') + remd_cluter_temp = forms.FloatField(label='TEMPER', + help_text='temperature for cluster analysis',initial=280) + + + def clean(self): + cleaned_data = super(TaskForm_dock_a, self).clean() + + file1 = cleaned_data.get("file1") + pdbid = cleaned_data.get("pdbid") + file2 = cleaned_data.get("file2") + pdbid2 = cleaned_data.get("pdbid2") + + + if not (file1 or pdbid): + msg = 'no PDB file or code for chain1' + self.add_error('file1', msg) + + if not (file2 or pdbid2): + msg = 'no PDB file or code for chain2' + self.add_error('file2', msg) + + if pdbid: + msg=pdb_code_chain(pdbid) + if msg != '': + self.add_error('pdbid',msg) + + if file1: + msg=pdb_missing_res_chain(file1,'') + if msg != '': + self.add_error('file1',msg) + + if pdbid2: + msg=pdb_code_chain(pdbid2) + if msg != '': + self.add_error('pdbid2',msg) + + if file2: + msg=pdb_missing_res_chain(file2,'') + if msg != '': + self.add_error('file2',msg) + class TaskForm_list(forms.Form): name = forms.CharField(max_length=40,disabled=True,required=False)