def restart(self, self_md): WriteOutput.restart(self) self.write_log_message("MD starts at {0:%Y-%m-%d %H:%M:%S}\n".format(self.time_start)) at_start, positions_qm, velocities_qm, positions_mm, velocities_mm = \ restart_md_qmmm(self.file_restart) self_md.set_elaptime(at_start) self_md.mol.set_positions(positions); self_md.mol.set_velocities(velocities) self_md.mol_mm.set_positions(positions_mm); self_md.mol_mm.set_velocities(velocities_mm)
def restart(self, self_md): WriteOutput.restart(self) self.write_log_message("MD starts at {0:%Y-%m-%d %H:%M:%S}\n".format( self.time_start)) at_start, positions_qm, velocities_qm, positions_mm, velocities_mm = \ restart_md_qmmm(self.file_restart) self_md.set_elaptime(at_start) self_md.mol.set_positions(positions) self_md.mol.set_velocities(velocities) self_md.mol_mm.set_positions(positions_mm) self_md.mol_mm.set_velocities(velocities_mm)
def restart(self, self_md): restart_md_qmmm(self_md, self.file_restart)