pKaTool/pKa_system_wrapper.py
def all_combos(self):
        """Does fits to all combinations of acid/base assignment and number
        of deprotonated groups to less than five titration curves"""
        residues = self.residue_files.keys()

        # make combinations for one group
        self.generate_permutations(1,4,self.include_ph)

        for residue in residues:
            for p in self.permutations:
                #print p
                self.run([residue],p)
                
        # make combinations for two group
        self.generate_permutations(2,4,self.include_ph)

        for i in range(len(residues)):
            for j in range(i+1,len(residues)):
                for p in self.permutations:
                    #print p
                    self.run([residues[i],residues[j]],p)
        

        # make combinations for three group
        self.generate_permutations(3,4,self.include_ph)

        for p in self.permutations:
            #print p
            self.run(residues,p)
            
        self.close_report()
        print 'Total runs:',self.runs
        return
Does fits to all combinations of acid/base assignment and number
        of deprotonated groups to less than five titration curves
Does fits to all combinations of acid/base assignment and number
of deprotonated groups to less than five titration curves
Does fits to all combinations of acid / base assignment and number of deprotonated groups to less than five titration curves
def all_combos(self):
        residues = self.residue_files.keys()
        self.generate_permutations(1,4,self.include_ph)
        for residue in residues:
            for p in self.permutations:
                self.run([residue],p)
        self.generate_permutations(2,4,self.include_ph)
        for i in range(len(residues)):
            for j in range(i+1,len(residues)):
                for p in self.permutations:
                    self.run([residues[i],residues[j]],p)
        self.generate_permutations(3,4,self.include_ph)
        for p in self.permutations:
            self.run(residues,p)
        self.close_report()
        print 'Total runs:',self.runs
        return
def all_combos ( self ) : residues = self . residue_files . keys ( ) self . generate_permutations ( 1 , 4 , self . include_ph ) for residue in residues : for p in self . permutations : self . run ( [ residue ] , p ) self . generate_permutations ( 2 , 4 , self . include_ph ) for i in range ( len ( residues ) ) : for j in range ( i + 1 , len ( residues ) ) : for p in self . permutations : self . run ( [ residues [ i ] , residues [ j ] ] , p ) self . generate_permutations ( 3 , 4 , self . include_ph ) for p in self . permutations : self . run ( residues , p ) self . close_report ( ) print 'Total runs:' , self . runs return
Does fits to all combinations of acid/base assignment and number
of deprotonated groups to less than five titration curves
Does fits to all combinations of acid / base assignment and number of deprotonated groups to less than five titration curves
"""Does fits to all combinations of acid/base assignment and number
        of deprotonated groups to less than five titration curves""" # make combinations for one group #print p # make combinations for two group #print p # make combinations for three group #print p
self