def updatevars(self): Langevin_ASE.updatevars(self) if len(self.atoms.constraints) == 1: # Process the FixAtoms constraint constr = self.atoms.constraints[0].index self.sdpos[constr] = 0.0 self.sdmom[constr] = 0.0 self.c1[constr] = 0.0 self.c2[constr] = 0.0 self.c3[constr] = 0.0 self.c4[constr] = 0.0 self.act0[constr] = 0.0 if self._localfrict: self.asap_md.set_vector_constants(self.prefix+"act0", self.prefix+"c3", self.prefix+"c4", self.prefix+"pmcor", self.prefix+"cnst") else: self.asap_md.set_scalar_constants(self.act0, self.c3, self.c4, self.pmcor, self.cnst)