/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS ComputeStyle(gyration,ComputeGyration) #else #ifndef LMP_COMPUTE_GYRATION_H #define LMP_COMPUTE_GYRATION_H #include "compute.h" namespace LAMMPS_NS { class ComputeGyration : public Compute { public: ComputeGyration(class LAMMPS *, int, char **); ~ComputeGyration(); void init(); double compute_scalar(); void compute_vector(); private: double masstotal; }; } #endif #endif /* ERROR/WARNING messages: E: Illegal ... command Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. */