Protool/electrostatics.py
def calculate_titgroup_center(self,residue):
        """Given a residue, check if it's a titgroup and return its centers (there might be more than one)"""
        if not hasattr(self,'titratable_groups'):
            self.get_titratable_groups()
        centers={}
        if self.titratable_groups.has_key(residue):
            centers[residue]={}
            for titgroup in self.titratable_groups[residue]:
                centre=self.calculate_group_center(residue,titgroup['atoms'])
                centers[residue][titgroup['name']]=centre
        return centers
Given a residue, check if it's a titgroup and return its centers (there might be more than one)
Given a residue, check if it's a titgroup and return its centers (there might be more than one)
Given a residue check if it ' s a titgroup and return its centers ( there might be more than one )
def calculate_titgroup_center(self,residue):
        if not hasattr(self,'titratable_groups'):
            self.get_titratable_groups()
        centers={}
        if self.titratable_groups.has_key(residue):
            centers[residue]={}
            for titgroup in self.titratable_groups[residue]:
                centre=self.calculate_group_center(residue,titgroup['atoms'])
                centers[residue][titgroup['name']]=centre
        return centers
def calculate_titgroup_center ( self , residue ) : if not hasattr ( self , 'titratable_groups' ) : self . get_titratable_groups ( ) centers = { } if self . titratable_groups . has_key ( residue ) : centers [ residue ] = { } for titgroup in self . titratable_groups [ residue ] : centre = self . calculate_group_center ( residue , titgroup [ 'atoms' ] ) centers [ residue ] [ titgroup [ 'name' ] ] = centre return centers
Given a residue, check if it's a titgroup and return its centers (there might be more than one)
Given a residue check if it ' s a titgroup and return its centers ( there might be more than one )
"""Given a residue, check if it's a titgroup and return its centers (there might be more than one)"""
self
residue