pKaTool/Ghosts/Chemical_shift.py
def parseTitGroups(self):
		'''
		Get the list of all titrating groups by comparing pKaDict and
		the groups parsed from PDB file
		'''
		import pKaTool.Ghost.get_dEF as get_dEF
		X = get_dEF.map_struct(self.pdb)
		titGroupsPDB = X.PI.get_titratable_groups()
		for titGroup in titGroupsPDB:
			if (not self.pKaDict.has_key(titGroup)) and (getResName(titGroup) in ['ASP', 'GLU', 'HIS']):
				pka = modelPKA[getResName(titGroup)]
				print '\n\tWarning: pKa value of %s has not been provided'%titGroup
				print '\t\t The model pka value of %.2f will be used'%pka
				self.pKaDict[titGroup] = pka
		
		#sorting pKaDict by pKa values in decending order 
		items = [(pKa, group) for group, pKa in self.pKaDict.items()]
		items.sort()
		pKaSort = [(group, pKa) for pKa, group in items]
		self.pKaSort = pKaSort
		return

		Get the list of all titrating groups by comparing pKaDict and
		the groups parsed from PDB file
		
Get the list of all titrating groups by comparing pKaDict and
the groups parsed from PDB file
Get the list of all titrating groups by comparing pKaDict and the groups parsed from PDB file
def parseTitGroups(self):
		import pKaTool.Ghost.get_dEF as get_dEF
		X = get_dEF.map_struct(self.pdb)
		titGroupsPDB = X.PI.get_titratable_groups()
		for titGroup in titGroupsPDB:
			if (not self.pKaDict.has_key(titGroup)) and (getResName(titGroup) in ['ASP', 'GLU', 'HIS']):
				pka = modelPKA[getResName(titGroup)]
				print '\n\tWarning: pKa value of %s has not been provided'%titGroup
				print '\t\t The model pka value of %.2f will be used'%pka
				self.pKaDict[titGroup] = pka
		items = [(pKa, group) for group, pKa in self.pKaDict.items()]
		items.sort()
		pKaSort = [(group, pKa) for pKa, group in items]
		self.pKaSort = pKaSort
		return
def parseTitGroups ( self ) : import pKaTool . Ghost . get_dEF as get_dEF X = get_dEF . map_struct ( self . pdb ) titGroupsPDB = X . PI . get_titratable_groups ( ) for titGroup in titGroupsPDB : if ( not self . pKaDict . has_key ( titGroup ) ) and ( getResName ( titGroup ) in [ 'ASP' , 'GLU' , 'HIS' ] ) : pka = modelPKA [ getResName ( titGroup ) ] print '\n\tWarning: pKa value of %s has not been provided' % titGroup print '\t\t The model pka value of %.2f will be used' % pka self . pKaDict [ titGroup ] = pka items = [ ( pKa , group ) for group , pKa in self . pKaDict . items ( ) ] items . sort ( ) pKaSort = [ ( group , pKa ) for pKa , group in items ] self . pKaSort = pKaSort return
Get the list of all titrating groups by comparing pKaDict and
the groups parsed from PDB file
Get the list of all titrating groups by comparing pKaDict and the groups parsed from PDB file
'''
		Get the list of all titrating groups by comparing pKaDict and
		the groups parsed from PDB file
		''' #sorting pKaDict by pKa values in decending order 
self