pKaTool/CCPS_stab_opt.py
def _individual_intene(self,spec):
        return 0.0
        """Keep all interaction energies below a certain kT limit"""
        import math
        opttype=spec['opttype']['var'].get()
        cutoff=spec['cutoff']['var'].get()
        if opttype=='keep below':
            score=0.0
            for group in self.groups:
                for num in self.groups[group].intenes:
                    intene=self.groups[group].intenes[num].get()
                    if intene>cutoff:
                        score=score+math.pow(intene-cutoff,4)
        else:
            raise Exception
        return score*spec['weight']['var'].get()
Keep all interaction energies below a certain kT limit
Keep all interaction energies below a certain kT limit
Keep all interaction energies below a certain kT limit
def _individual_intene(self,spec):
        return 0.0
        import math
        opttype=spec['opttype']['var'].get()
        cutoff=spec['cutoff']['var'].get()
        if opttype=='keep below':
            score=0.0
            for group in self.groups:
                for num in self.groups[group].intenes:
                    intene=self.groups[group].intenes[num].get()
                    if intene>cutoff:
                        score=score+math.pow(intene-cutoff,4)
        else:
            raise Exception
        return score*spec['weight']['var'].get()
def _individual_intene ( self , spec ) : return 0.0 import math opttype = spec [ 'opttype' ] [ 'var' ] . get ( ) cutoff = spec [ 'cutoff' ] [ 'var' ] . get ( ) if opttype == 'keep below' : score = 0.0 for group in self . groups : for num in self . groups [ group ] . intenes : intene = self . groups [ group ] . intenes [ num ] . get ( ) if intene > cutoff : score = score + math . pow ( intene - cutoff , 4 ) else : raise Exception return score * spec [ 'weight' ] [ 'var' ] . get ( )
Keep all interaction energies below a certain kT limit
Keep all interaction energies below a certain kT limit
"""Keep all interaction energies below a certain kT limit"""
self
spec