pKaTool/pKaTool_main.py
def select_strongly_interacting_groups(self):
        """Select groups that interact strongly with the selected groups"""
        self.matrix=self.X.read_matrix()
        append_groups={}
        #
        # Loop over all selected groups and check for interaction energies
        #
        interaction_energy_cutoff=self.int_cutoff.get()
        for group_sel in self.selected_groups:
            #self.selected_groups.append(group)
            #
            # Loop over all groups
            #
            for group in self.groups:
                record=self.matrix[group_sel][group]
                intene=record[0]-record[1]-record[2]+record[3]
                if abs(intene)>=interaction_energy_cutoff:
                    append_groups[group]=1
        #
        # Found all, now add them
        #
        for group in append_groups.keys():
            if not group in self.selected_groups:
                self.selected_groups.append(group)
        self.update_selected_groups() 
        return
Select groups that interact strongly with the selected groups
Select groups that interact strongly with the selected groups
Select groups that interact strongly with the selected groups
def select_strongly_interacting_groups(self):
        self.matrix=self.X.read_matrix()
        append_groups={}
         Loop over all selected groups and check for interaction energies
        interaction_energy_cutoff=self.int_cutoff.get()
        for group_sel in self.selected_groups:
            self.selected_groups.append(group)
             Loop over all groups
            for group in self.groups:
                record=self.matrix[group_sel][group]
                intene=record[0]-record[1]-record[2]+record[3]
                if abs(intene)>=interaction_energy_cutoff:
                    append_groups[group]=1
         Found all, now add them
        for group in append_groups.keys():
            if not group in self.selected_groups:
                self.selected_groups.append(group)
        self.update_selected_groups() 
        return
def select_strongly_interacting_groups ( self ) : self . matrix = self . X . read_matrix ( ) append_groups = { } interaction_energy_cutoff = self . int_cutoff . get ( ) for group_sel in self . selected_groups : for group in self . groups : record = self . matrix [ group_sel ] [ group ] intene = record [ 0 ] - record [ 1 ] - record [ 2 ] + record [ 3 ] if abs ( intene ) >= interaction_energy_cutoff : append_groups [ group ] = 1 for group in append_groups . keys ( ) : if not group in self . selected_groups : self . selected_groups . append ( group ) self . update_selected_groups ( ) return
Select groups that interact strongly with the selected groups
Select groups that interact strongly with the selected groups
"""Select groups that interact strongly with the selected groups""" # # Loop over all selected groups and check for interaction energies # #self.selected_groups.append(group) # # Loop over all groups # # # Found all, now add them #
self