Protool/assign_parameters.py
def assign_charge(self,residue,template):
        """Assign charges to a residue based on the template"""
        atoms=self.PI.residues[residue]
        template=self.charges[template]
        for atom in template.keys():
            PIatom='%s:%s' %(residue,atom)
            if self.PI.atoms.has_key(PIatom):
                self.PI.atoms[PIatom]['CHARGE']=template[atom]
            elif template[atom]==0.0:
                pass # We don't care about zero charges
            else:
                print 'Could not find',PIatom
                raise Exception, 'Could not assign charges'
Assign charges to a residue based on the template
Assign charges to a residue based on the template
Assign charges to a residue based on the template
def assign_charge(self,residue,template):
        atoms=self.PI.residues[residue]
        template=self.charges[template]
        for atom in template.keys():
            PIatom='%s:%s' %(residue,atom)
            if self.PI.atoms.has_key(PIatom):
                self.PI.atoms[PIatom]['CHARGE']=template[atom]
            elif template[atom]==0.0:
                pass 
            else:
                print 'Could not find',PIatom
                raise Exception, 'Could not assign charges'
def assign_charge ( self , residue , template ) : atoms = self . PI . residues [ residue ] template = self . charges [ template ] for atom in template . keys ( ) : PIatom = '%s:%s' % ( residue , atom ) if self . PI . atoms . has_key ( PIatom ) : self . PI . atoms [ PIatom ] [ 'CHARGE' ] = template [ atom ] elif template [ atom ] == 0.0 : pass else : print 'Could not find' , PIatom raise Exception , 'Could not assign charges'
Assign charges to a residue based on the template
Assign charges to a residue based on the template
"""Assign charges to a residue based on the template""" # We don't care about zero charges
self
residue
template