pKaTool/pKacalc_interface.py
def IFsetup_calc(self):
        """Set up a new calculation with the present titratable groups
        Set all energies to zero
        """
        import os
        pdbfilename_short=os.path.split(self.pdbfilename)[1]
        label=self.labels[self.label_count]
        import pKaIO
        self.calcs[pdbfilename_short]={'instance':pKaIO.pKaIO(self.pdbfilename),'selected_groups':[],'label':label}
        self.label_count=self.label_count+1
        #
        # Matrix
        #
        self.status.set('Constructing matrix')
        self.master.update_idletasks()
        self.construct_empty_matrix()
        #self.calcs[pdbfilename_short]['titcurv']=self.X2.readtitcurv()
        #
        # read the pKa values
        #
        #self.calcs[pdbfilename_short]['pkavals']=self.X2.readpka()
        #
        # Store the PDB file
        #
        fd=open(self.pdbfilename)
        self.calcs[pdbfilename_short]['pdblines']=fd.readlines()
        fd.close()
        #
        # Destroy the init win
        #
        self.initwin.destroy()
        return
Set up a new calculation with the present titratable groups
        Set all energies to zero
        
Set up a new calculation with the present titratable groups
Set all energies to zero
Set up a new calculation with the present titratable groups Set all energies to zero
def IFsetup_calc(self):
        import os
        pdbfilename_short=os.path.split(self.pdbfilename)[1]
        label=self.labels[self.label_count]
        import pKaIO
        self.calcs[pdbfilename_short]={'instance':pKaIO.pKaIO(self.pdbfilename),'selected_groups':[],'label':label}
        self.label_count=self.label_count+1
         Matrix
        self.status.set('Constructing matrix')
        self.master.update_idletasks()
        self.construct_empty_matrix()
        self.calcs[pdbfilename_short]['titcurv']=self.X2.readtitcurv()
         read the pKa values
        self.calcs[pdbfilename_short]['pkavals']=self.X2.readpka()
         Store the PDB file
        fd=open(self.pdbfilename)
        self.calcs[pdbfilename_short]['pdblines']=fd.readlines()
        fd.close()
         Destroy the init win
        self.initwin.destroy()
        return
def IFsetup_calc ( self ) : import os pdbfilename_short = os . path . split ( self . pdbfilename ) [ 1 ] label = self . labels [ self . label_count ] import pKaIO self . calcs [ pdbfilename_short ] = { 'instance' : pKaIO . pKaIO ( self . pdbfilename ) , 'selected_groups' : [ ] , 'label' : label } self . label_count = self . label_count + 1 self . status . set ( 'Constructing matrix' ) self . master . update_idletasks ( ) self . construct_empty_matrix ( ) fd = open ( self . pdbfilename ) self . calcs [ pdbfilename_short ] [ 'pdblines' ] = fd . readlines ( ) fd . close ( ) self . initwin . destroy ( ) return
Set up a new calculation with the present titratable groups
Set all energies to zero
Set up a new calculation with the present titratable groups Set all energies to zero
"""Set up a new calculation with the present titratable groups
        Set all energies to zero
        """ # # Matrix # #self.calcs[pdbfilename_short]['titcurv']=self.X2.readtitcurv() # # read the pKa values # #self.calcs[pdbfilename_short]['pkavals']=self.X2.readpka() # # Store the PDB file # # # Destroy the init win #
self