Ghost/Chemical_shift.py
def plot_individual_shift(self):
		'''Plot chemical shifts due to a full charge on each titratable group individually
		Also plots the unexpected curve shapes - curves that do not decline while increasing the pH value'''
		
		if not os.path.isdir(os.path.join(os.getcwd(),'figures/')):
			os.system('mkdir figures')
		dir_name=os.path.join(os.getcwd(),'figures/')
		
		for residue in self.residues:
			clf()
			figure(num=1,dpi=400,figsize=(10,5),frameon=False)
			grid(True)
			hold(True)
			xlabel('effective dielectric constant')
			for titgroup in self.titgroups:
				diel=self.diel_low
				y=[]
				m=0
				while diel <= self.diel_high:
					if self.dict_CS[diel][residue][titgroup]==None:
						m=1
						break
					else:
						y.append(self.dict_CS[diel][residue][titgroup])
						diel+=self.diel_increment
				if m==0:
					plot(y,'b',linewidth=0.8)
			file_name=dir_name+'individual_shift_%s.png'%residue
			savefig(file_name)
Plot chemical shifts due to a full charge on each titratable group individually
		Also plots the unexpected curve shapes - curves that do not decline while increasing the pH value
Plot chemical shifts due to a full charge on each titratable group individually
Also plots the unexpected curve shapes - curves that do not decline while increasing the pH value
Plot chemical shifts due to a full charge on each titratable group individually Also plots the unexpected curve shapes - curves that do not decline while increasing the pH value
def plot_individual_shift(self):
		if not os.path.isdir(os.path.join(os.getcwd(),'figures/')):
			os.system('mkdir figures')
		dir_name=os.path.join(os.getcwd(),'figures/')
		for residue in self.residues:
			clf()
			figure(num=1,dpi=400,figsize=(10,5),frameon=False)
			grid(True)
			hold(True)
			xlabel('effective dielectric constant')
			for titgroup in self.titgroups:
				diel=self.diel_low
				y=[]
				m=0
				while diel <= self.diel_high:
					if self.dict_CS[diel][residue][titgroup]==None:
						m=1
						break
					else:
						y.append(self.dict_CS[diel][residue][titgroup])
						diel+=self.diel_increment
				if m==0:
					plot(y,'b',linewidth=0.8)
			file_name=dir_name+'individual_shift_%s.png'%residue
			savefig(file_name)
def plot_individual_shift ( self ) : if not os . path . isdir ( os . path . join ( os . getcwd ( ) , 'figures/' ) ) : os . system ( 'mkdir figures' ) dir_name = os . path . join ( os . getcwd ( ) , 'figures/' ) for residue in self . residues : clf ( ) figure ( num = 1 , dpi = 400 , figsize = ( 10 , 5 ) , frameon = False ) grid ( True ) hold ( True ) xlabel ( 'effective dielectric constant' ) for titgroup in self . titgroups : diel = self . diel_low y = [ ] m = 0 while diel <= self . diel_high : if self . dict_CS [ diel ] [ residue ] [ titgroup ] == None : m = 1 break else : y . append ( self . dict_CS [ diel ] [ residue ] [ titgroup ] ) diel += self . diel_increment if m == 0 : plot ( y , 'b' , linewidth = 0.8 ) file_name = dir_name + 'individual_shift_%s.png' % residue savefig ( file_name )
Plot chemical shifts due to a full charge on each titratable group individually
Also plots the unexpected curve shapes - curves that do not decline while increasing the pH value
Plot chemical shifts due to a full charge on each titratable group individually Also plots the unexpected curve shapes - curves that do not decline while increasing the pH value
'''Plot chemical shifts due to a full charge on each titratable group individually
		Also plots the unexpected curve shapes - curves that do not decline while increasing the pH value'''
self