pKaTool/pI.py
def calc_pI(self):
        """Calculate the pI for the calculation currently loaded"""
        calc=self.current_selected_calc
        #
        # Get the pH values
        #
        groups=self.calcs[calc]['titcurv'].keys()
        pHs=self.calcs[calc]['titcurv'][groups[0]].keys()
        pHs.sort()
        #
        # Add all titration curves
        #
        intpkas=[]
        sub_pka={}
        for pH in pHs:
            crg=0.0
            for group in groups:
                crg=crg+self.calcs[calc]['titcurv'][group][pH]
            print '%5.2f: %6.3f' %(pH,crg)
        return
Calculate the pI for the calculation currently loaded
Calculate the pI for the calculation currently loaded
Calculate the pI for the calculation currently loaded
def calc_pI(self):
        calc=self.current_selected_calc
         Get the pH values
        groups=self.calcs[calc]['titcurv'].keys()
        pHs=self.calcs[calc]['titcurv'][groups[0]].keys()
        pHs.sort()
         Add all titration curves
        intpkas=[]
        sub_pka={}
        for pH in pHs:
            crg=0.0
            for group in groups:
                crg=crg+self.calcs[calc]['titcurv'][group][pH]
            print '%5.2f: %6.3f' %(pH,crg)
        return
def calc_pI ( self ) : calc = self . current_selected_calc groups = self . calcs [ calc ] [ 'titcurv' ] . keys ( ) pHs = self . calcs [ calc ] [ 'titcurv' ] [ groups [ 0 ] ] . keys ( ) pHs . sort ( ) intpkas = [ ] sub_pka = { } for pH in pHs : crg = 0.0 for group in groups : crg = crg + self . calcs [ calc ] [ 'titcurv' ] [ group ] [ pH ] print '%5.2f: %6.3f' % ( pH , crg ) return
Calculate the pI for the calculation currently loaded
Calculate the pI for the calculation currently loaded
"""Calculate the pI for the calculation currently loaded""" # # Get the pH values # # # Add all titration curves #
self