pKaTool/pKa_system_help.py
def change_dielectric(self):
        """Change the dielectric constant - i.e. scale all energies"""
        self.eps=Toplevel()
        self.eps.title('Change dielectric constant')
        self.eps.geometry('+200+200')
        Label(self.eps,text='Change dielectric constant by a factor').grid(row=0,column=0)
        self.eps_var=DoubleVar()
        self.eps_var.set(0.5)
        Entry(self.eps,textvariable=self.eps_var).grid(row=0,column=1)
        #
        # Check if we have model pKa values
        #
        self.has_modelpKs=1
        for group in self.groups.keys():
            if not self.groups[group].modelpK:
                self.has_modelpKs=None
                break
        if self.has_modelpKs:
            Label(self.eps,text='Changing intrinsic pKa values and interaction energies',bg='green').grid(row=1,column=0,columnspan=2)
        else:
            Label(self.eps,text='Cannot change intrinsic pKa values. Changing only interaction energies',bg='red').grid(row=1,column=0,columnspan=2)
        #
        # Submit button
        #
        go_button=Button(self.eps,text='Go',command=self.go_change_eps)
        go_button.grid(row=2,column=0,sticky='news',columnspan=2)
        return
Change the dielectric constant - i.e. scale all energies
Change the dielectric constant - i.e. scale all energies
Change the dielectric constant - i . e . scale all energies
def change_dielectric(self):
        self.eps=Toplevel()
        self.eps.title('Change dielectric constant')
        self.eps.geometry('+200+200')
        Label(self.eps,text='Change dielectric constant by a factor').grid(row=0,column=0)
        self.eps_var=DoubleVar()
        self.eps_var.set(0.5)
        Entry(self.eps,textvariable=self.eps_var).grid(row=0,column=1)
         Check if we have model pKa values
        self.has_modelpKs=1
        for group in self.groups.keys():
            if not self.groups[group].modelpK:
                self.has_modelpKs=None
                break
        if self.has_modelpKs:
            Label(self.eps,text='Changing intrinsic pKa values and interaction energies',bg='green').grid(row=1,column=0,columnspan=2)
        else:
            Label(self.eps,text='Cannot change intrinsic pKa values. Changing only interaction energies',bg='red').grid(row=1,column=0,columnspan=2)
         Submit button
        go_button=Button(self.eps,text='Go',command=self.go_change_eps)
        go_button.grid(row=2,column=0,sticky='news',columnspan=2)
        return
def change_dielectric ( self ) : self . eps = Toplevel ( ) self . eps . title ( 'Change dielectric constant' ) self . eps . geometry ( '+200+200' ) Label ( self . eps , text = 'Change dielectric constant by a factor' ) . grid ( row = 0 , column = 0 ) self . eps_var = DoubleVar ( ) self . eps_var . set ( 0.5 ) Entry ( self . eps , textvariable = self . eps_var ) . grid ( row = 0 , column = 1 ) self . has_modelpKs = 1 for group in self . groups . keys ( ) : if not self . groups [ group ] . modelpK : self . has_modelpKs = None break if self . has_modelpKs : Label ( self . eps , text = 'Changing intrinsic pKa values and interaction energies' , bg = 'green' ) . grid ( row = 1 , column = 0 , columnspan = 2 ) else : Label ( self . eps , text = 'Cannot change intrinsic pKa values. Changing only interaction energies' , bg = 'red' ) . grid ( row = 1 , column = 0 , columnspan = 2 ) go_button = Button ( self . eps , text = 'Go' , command = self . go_change_eps ) go_button . grid ( row = 2 , column = 0 , sticky = 'news' , columnspan = 2 ) return
Change the dielectric constant - i.e.
Change the dielectric constant - i . e .
"""Change the dielectric constant - i.e. scale all energies""" # # Check if we have model pKa values # # # Submit button #
self