pKaTool/pKa_system_help.py
def pack_configuration(self):
        """Pack the present configuration of the system into a string"""
        groups=self.groups.keys()
        groups.sort()
        s=''
        #
        # Intrinsic pKa values
        #
        for group in groups:
            s=s+'_%.2f' %(self.groups[group].intpka.get())
            #
            # Interaction energies
            #
            groups2=self.groups[group].intenes.keys()
            groups2.sort()
            for igroup in groups2:
                s=s+'_%.2f' %(self.groups[group].intenes[igroup].get())
        #
        # Done
        #
        return s
Pack the present configuration of the system into a string
Pack the present configuration of the system into a string
Pack the present configuration of the system into a string
def pack_configuration(self):
        groups=self.groups.keys()
        groups.sort()
        s=''
         Intrinsic pKa values
        for group in groups:
            s=s+'_%.2f' %(self.groups[group].intpka.get())
             Interaction energies
            groups2=self.groups[group].intenes.keys()
            groups2.sort()
            for igroup in groups2:
                s=s+'_%.2f' %(self.groups[group].intenes[igroup].get())
         Done
        return s
def pack_configuration ( self ) : groups = self . groups . keys ( ) groups . sort ( ) s = '' for group in groups : s = s + '_%.2f' % ( self . groups [ group ] . intpka . get ( ) ) groups2 = self . groups [ group ] . intenes . keys ( ) groups2 . sort ( ) for igroup in groups2 : s = s + '_%.2f' % ( self . groups [ group ] . intenes [ igroup ] . get ( ) ) return s
Pack the present configuration of the system into a string
Pack the present configuration of the system into a string
"""Pack the present configuration of the system into a string""" # # Intrinsic pKa values # # # Interaction energies # # # Done #
self