FFF/scripts/Correlation_plots.py
def pkavalues(self,numpoints,nucleus='N'):
        """Make a plot of experimental values including their estimated errors"""
        #
        # pKa value shifts range from <-4 -> +4 with an error of 0.5 units
        #
        import numpy
        xs=[]
        ys=[]
        error={'N':0.5,'C':0.1,'HN':0.5,'H':0.2}
        cols={'N':'b','C':'c','H':'g','HN':'k'}
        for count in range(numpoints):
            import random
            dpka=random.normalvariate(0.0,0.5)
            dpkay=dpka+random.normalvariate(0.0, error[nucleus])
            calpka=dpka+random.normalvariate(0.0,self.pkacalcerror)
            ys.append(dpka*math.log(10)*kT)
            xs.append(dpkay*math.log(10)*kT)
        return xs,ys,'%1so' %cols[nucleus],'pKas (%s)' %nucleus
Make a plot of experimental values including their estimated errors
Make a plot of experimental values including their estimated errors
Make a plot of experimental values including their estimated errors
def pkavalues(self,numpoints,nucleus='N'):
         pKa value shifts range from <-4 -> +4 with an error of 0.5 units
        import numpy
        xs=[]
        ys=[]
        error={'N':0.5,'C':0.1,'HN':0.5,'H':0.2}
        cols={'N':'b','C':'c','H':'g','HN':'k'}
        for count in range(numpoints):
            import random
            dpka=random.normalvariate(0.0,0.5)
            dpkay=dpka+random.normalvariate(0.0, error[nucleus])
            calpka=dpka+random.normalvariate(0.0,self.pkacalcerror)
            ys.append(dpka*math.log(10)*kT)
            xs.append(dpkay*math.log(10)*kT)
        return xs,ys,'%1so' %cols[nucleus],'pKas (%s)' %nucleus
def pkavalues ( self , numpoints , nucleus = 'N' ) : import numpy xs = [ ] ys = [ ] error = { 'N' : 0.5 , 'C' : 0.1 , 'HN' : 0.5 , 'H' : 0.2 } cols = { 'N' : 'b' , 'C' : 'c' , 'H' : 'g' , 'HN' : 'k' } for count in range ( numpoints ) : import random dpka = random . normalvariate ( 0.0 , 0.5 ) dpkay = dpka + random . normalvariate ( 0.0 , error [ nucleus ] ) calpka = dpka + random . normalvariate ( 0.0 , self . pkacalcerror ) ys . append ( dpka * math . log ( 10 ) * kT ) xs . append ( dpkay * math . log ( 10 ) * kT ) return xs , ys , '%1so' % cols [ nucleus ] , 'pKas (%s)' % nucleus
Make a plot of experimental values including their estimated errors
Make a plot of experimental values including their estimated errors
"""Make a plot of experimental values including their estimated errors""" # # pKa value shifts range from <-4 -> +4 with an error of 0.5 units #
self
numpoints
nucleus