pKaTool/explore/explore_pKa_system.py
def calculate_system(self):
        """Calculate titration curves for all permutations of the system"""
        print 'Solving system'
        count=0
        import time
        start=time.time()
        for perm in self.Data.index.keys():
            count=count+1
            perc=float(count)/float(self.tot_perms)*100.0
            #
            #
            now=time.time()
            time_passed=now-start
            total_time=time_passed/(perc/100.0)
            time_to_completion=total_time-time_passed
            text='%5.2f perc done. Complete in %.2f minutes' %(perc,time_to_completion/60.0)
            text=(len(text)+4)*'\b'+text
            print text,
            new_data=self.do_one_pKa_calc(perm)
            self.Data.put(perm,new_data)
        return
Calculate titration curves for all permutations of the system
Calculate titration curves for all permutations of the system
Calculate titration curves for all permutations of the system
def calculate_system(self):
        print 'Solving system'
        count=0
        import time
        start=time.time()
        for perm in self.Data.index.keys():
            count=count+1
            perc=float(count)/float(self.tot_perms)*100.0
            now=time.time()
            time_passed=now-start
            total_time=time_passed/(perc/100.0)
            time_to_completion=total_time-time_passed
            text='%5.2f perc done. Complete in %.2f minutes' %(perc,time_to_completion/60.0)
            text=(len(text)+4)*'\b'+text
            print text,
            new_data=self.do_one_pKa_calc(perm)
            self.Data.put(perm,new_data)
        return
def calculate_system ( self ) : print 'Solving system' count = 0 import time start = time . time ( ) for perm in self . Data . index . keys ( ) : count = count + 1 perc = float ( count ) / float ( self . tot_perms ) * 100.0 now = time . time ( ) time_passed = now - start total_time = time_passed / ( perc / 100.0 ) time_to_completion = total_time - time_passed text = '%5.2f perc done. Complete in %.2f minutes' % ( perc , time_to_completion / 60.0 ) text = ( len ( text ) + 4 ) * '\b' + text print text , new_data = self . do_one_pKa_calc ( perm ) self . Data . put ( perm , new_data ) return
Calculate titration curves for all permutations of the system
Calculate titration curves for all permutations of the system
"""Calculate titration curves for all permutations of the system""" # #
self