pKaTool/pKa_system_wrapper.py
def do_search(self):
        """Searches the loaded titration curves to find optimal fit
        with pH-activity profile"""

        # two titration curves (+ one unconstrained)
        for i in range(len(self.residue_files.keys())):
            for j in range(i+1,len(self.residue_files.keys())):
                r1=self.residue_files.keys()[i]
                r2=self.residue_files.keys()[j]

                print r1,r2
                self.run([r1,r2], ['a','a','1'])
                self.run([r1,r2], ['a','a','a','1'])
                    


        print '---------------------------------'
        print 'Done - Searched %d combinations' %self.runs


        return
Searches the loaded titration curves to find optimal fit
        with pH-activity profile
Searches the loaded titration curves to find optimal fit
with pH-activity profile
Searches the loaded titration curves to find optimal fit with pH - activity profile
def do_search(self):
        for i in range(len(self.residue_files.keys())):
            for j in range(i+1,len(self.residue_files.keys())):
                r1=self.residue_files.keys()[i]
                r2=self.residue_files.keys()[j]
                print r1,r2
                self.run([r1,r2], ['a','a','1'])
                self.run([r1,r2], ['a','a','a','1'])
        print '---------------------------------'
        print 'Done - Searched %d combinations' %self.runs
        return
def do_search ( self ) : for i in range ( len ( self . residue_files . keys ( ) ) ) : for j in range ( i + 1 , len ( self . residue_files . keys ( ) ) ) : r1 = self . residue_files . keys ( ) [ i ] r2 = self . residue_files . keys ( ) [ j ] print r1 , r2 self . run ( [ r1 , r2 ] , [ 'a' , 'a' , '1' ] ) self . run ( [ r1 , r2 ] , [ 'a' , 'a' , 'a' , '1' ] ) print '---------------------------------' print 'Done - Searched %d combinations' % self . runs return
Searches the loaded titration curves to find optimal fit
with pH-activity profile
Searches the loaded titration curves to find optimal fit with pH - activity profile
"""Searches the loaded titration curves to find optimal fit
        with pH-activity profile""" # two titration curves (+ one unconstrained)
self